Re: [Wien] effective mass
By fitting band structure data (vbm and CBM). On Sunday, 30 October 2016, boudiaf khadidja wrote: > how can i do the effective mass "m* e m*h" calculation?, plz. > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] (no subject)
here is optimized SnO2 structure blebleble P LATTICE,NONEQUIV.ATOMS: 2 136_P42/mnm MODE OF CALC=RELA unit=bohr 8.990462 8.990462 6.039906 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 8 -1: X=0.5000 Y=0.5000 Z=0.5000 Sn4+ NPT= 781 R0=0.1000 RMT= 1.99Z: 50.0 LOCAL ROT MATRIX:0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -2: X=0.3071 Y=0.3071 Z=0. MULT= 4 ISPLIT= 8 -2: X=0.6929 Y=0.6929 Z=0. -2: X=0.1929 Y=0.8071 Z=0.5000 -2: X=0.8071 Y=0.1929 Z=0.5000 O 2- NPT= 781 R0=0.0001 RMT= 1.72Z: 8.0 LOCAL ROT MATRIX:0.000-0.7071068 0.7071068 0.000 0.7071068 0.7071068 -1.000 0.000 0.000 16 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 0-1 0 0. -1 0 0 0. 0 0-1 0. 3 0-1 0 0. -1 0 0 0. 0 0 1 0. 4 0 1 0 0. 1 0 0 0. 0 0-1 0. 5 0 1 0 0. 1 0 0 0. 0 0 1 0. 6 1 0 0 0. 0 1 0 0. 0 0-1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 0 1 0 0.5000 -1 0 0 0.5000 0 0 1 0.5000 9 0-1 0 0.5000 1 0 0 0.5000 0 0-1 0.5000 10 0-1 0 0.5000 1 0 0 0.5000 0 0 1 0.5000 11 -1 0 0 0.5000 0 1 0 0.5000 0 0-1 0.5000 12 -1 0 0 0.5000 0 1 0 0.5000 0 0 1 0.5000 13 1 0 0 0.5000 0-1 0 0.5000 0 0-1 0.5000 14 1 0 0 0.5000 0-1 0 0.5000 0 0 1 0.5000 15 0 1 0 0.5000 -1 0 0 0.5000 0 0-1 0.5000 16 On Fri, Mar 4, 2016 at 1:22 PM, Qasim Mahmood wrote: > Dear Wien2k users I want to optimize the the tetragonal structure of SnO2 > with space group 136_P42/mnm, the error of OPT_vol_-5.0 > > Stop error will occure at the start, please help me, What should i do to > overcome this error > > Thanks and and regards > qasim > > > > > > > > > > > > > > > > > > *Mr.Qasim Mahmood* > *Ph.D Schollar, PU,Lahore,Pakistan* > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] case.outputeos
but here is the error $ x eosfit ERROR IN OPENING UNIT: 55 FILENAME: opt.vol STATUS: old FORM:formatted OPEN FAILED 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w On Sat, Feb 6, 2016 at 1:57 PM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > on the command line: > > x eosfit > > > Muhammad Sajjad schreef op 6 februari 2016 11:37:14 > CET: >> >> Dear All >> very basic question. after running optimize.job I did not find >> case.outputeos file. Do I need some more command to generate it? Actually >> in w2web no issue but have no idea for remote system. >> >> Kind Regards >> M. Sajjad >> >> -- >> >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > Sent from a tiny keyboard. Please excuse my brevity. > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] case.outputeos
Dear All very basic question. after running optimize.job I did not find case.outputeos file. Do I need some more command to generate it? Actually in w2web no issue but have no idea for remote system. Kind Regards M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] QTLB error in SOC+U calculation
Dear Prof. Balah I followed the instructions: 1. run normal scf. It was spin-polarized case and I found different scf.energyup and scf.energydn. 2. initso 3. runsp -so It is done but when I checked the difference of scf.energysoup and scf.energysodn there is no difference. May I know the issue? Kind regards On Thu, Jan 14, 2016 at 1:01 PM, Peter Blaha wrote: > >> SImple scf runs well but this appear in soc+U in cycle 2 as: > >> hup: Command not found. > >> LAPW0 END > >> LAPW1 END > >> LAPW1 END > >> LAPWSO END > >> LAPW2 END > >> LAPW2 END > >> LAPWDM END > >> CORE END > >> CORE END > >> MIXER END > >> in cycle 2ETEST: 7.15292635 CTEST: 7.6432934 > > > From these large values of ETEST and CTEST I can see that you either did > not start with the previous scf-solution, or that you still have the bug in > symmetso included (discussed previously in the mailing list), which > produces a bad density when the symmetry is reduced due to SO. > > I'd try a runsp -so (but without -orb) first. If it does not help, you > have to restart from the beginning using: > > instgen (creation of a new case.inst file, because the number of atoms > has changed) > x lstart > x dstart (-up/-dn) > runsp -so > > > > On 01/14/2016 09:42 AM, Muhammad Sajjad wrote: > >> Yes I did save lapw >> Use initso >> Wien2k 14.2 >> >> >> On Thursday, 14 January 2016, Gavin Abo > <mailto:gs...@crimson.ua.edu>> wrote: >> >> Did you do a save_lapw between your steps 1 and 2 [ >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html >> ]? >> >> Step 2, you prepared all your files manually? There is script >> initso_lapw that you can use for that [ >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html >> ]. >> >> Are you using WIEN2k 14.2 with the clmchange patch [ >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html >> ]? >> >> You checked the error and scf files according to the FAQ and made >> sure that you do not have any QTL-B warnings or ghostbands [ >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html >> , >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html >> ]? >> >> On 1/14/2016 12:43 AM, Muhammad Sajjad wrote: >> >>> What I did is >>> 1. run simple scf (spin polarized) >>> 2. prepared inputs for SOC and U. >>> 3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001 >>> The required files are attached herewith. >>> In structure I have Te3BiPr >>> >>> >>> On Thu, Jan 14, 2016 at 11:38 AM, Lyudmila Dobysheva >>> <lyuk...@mail.ru >>> > wrote: >>> >>> The program came to a wrong way. Why? Nobody can guess without >>> information. Start from sending files case.inorb, indm, >>> struct; maybe some other files also have to be sent... >>> Did you used soc in "SImple scf" that runs well? If not - send >>> case.inso. >>> >>> Best wishes >>> Lyudmila Dobysheva >>> >>> -- >>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. >>> 426001 Izhevsk, ul.Kirova 132 >>> RUSSIA >>> >>> -- >>> Tel.:7(3412) 432045(office), 722529(Fax) >>> E-mail: l...@ftiudm.ru >>> , >>> lyuk...@mail.ru >>> (office) >>> lyuk...@gmail.com >>> (home) >>> >>> Skype: lyuka17 (home), lyuka18 (office) >>> http://ftiudm.ru/content/view/25/103/lang,english/ >>> >>> -- >>> >>> 14.01.2016 00:51, Muhammad Sajjad wrote: >>> >>> HOw to solve the issue of appearing QTLB erro in soc+U >>> calculation? >>> SImple scf runs well but this appear in soc+U in cycle 2 as: >>> hup:
Re: [Wien] QTLB error in SOC+U calculation
Yes I did save lapw Use initso Wien2k 14.2 On Thursday, 14 January 2016, Gavin Abo wrote: > Did you do a save_lapw between your steps 1 and 2 [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html > ]? > > Step 2, you prepared all your files manually? There is script initso_lapw > that you can use for that [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html > ]. > > Are you using WIEN2k 14.2 with the clmchange patch [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html > ]? > > You checked the error and scf files according to the FAQ and made sure > that you do not have any QTL-B warnings or ghostbands [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html > , > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html > ]? > > On 1/14/2016 12:43 AM, Muhammad Sajjad wrote: > > What I did is > 1. run simple scf (spin polarized) > 2. prepared inputs for SOC and U. > 3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001 > The required files are attached herewith. > In structure I have Te3BiPr > > > On Thu, Jan 14, 2016 at 11:38 AM, Lyudmila Dobysheva < > lyuk...@mail.ru > > wrote: > >> The program came to a wrong way. Why? Nobody can guess without >> information. Start from sending files case.inorb, indm, struct; maybe some >> other files also have to be sent... >> Did you used soc in "SImple scf" that runs well? If not - send case.inso. >> >> Best wishes >> Lyudmila Dobysheva >> -- >> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. >> 426001 Izhevsk, ul.Kirova 132 >> RUSSIA >> -- >> Tel.:7(3412) 432045(office), 722529(Fax) >> E-mail: l...@ftiudm.ru , >> lyuk...@mail.ru >> (office) >> lyuk...@gmail.com >> (home) >> Skype: lyuka17 (home), lyuka18 (office) >> http://ftiudm.ru/content/view/25/103/lang,english/ >> -- >> >> 14.01.2016 00:51, Muhammad Sajjad wrote: >> >>> HOw to solve the issue of appearing QTLB erro in soc+U calculation? >>> SImple scf runs well but this appear in soc+U in cycle 2 as: >>> hup: Command not found. >>> LAPW0 END >>> LAPW1 END >>> LAPW1 END >>> LAPWSO END >>> LAPW2 END >>> LAPW2 END >>> LAPWDM END >>> CORE END >>> CORE END >>> MIXER END >>> in cycle 2ETEST: 7.15292635 CTEST: 7.6432934 >>> hup: Command not found. >>> LAPW0 END >>> ORB END >>> ORB END >>> LAPW1 END >>> LAPW1 END >>> LAPWSO END >>> L2main - QTL-B Error >>> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] QTLB error in SOC+U calculation
What I did is 1. run simple scf (spin polarized) 2. prepared inputs for SOC and U. 3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001 The required files are attached herewith. In structure I have Te3BiPr On Thu, Jan 14, 2016 at 11:38 AM, Lyudmila Dobysheva wrote: > The program came to a wrong way. Why? Nobody can guess without > information. Start from sending files case.inorb, indm, struct; maybe some > other files also have to be sent... > Did you used soc in "SImple scf" that runs well? If not - send case.inso. > > Best wishes > Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 432045(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > ------ > > 14.01.2016 00:51, Muhammad Sajjad wrote: > >> HOw to solve the issue of appearing QTLB erro in soc+U calculation? >> SImple scf runs well but this appear in soc+U in cycle 2 as: >> hup: Command not found. >> LAPW0 END >> LAPW1 END >> LAPW1 END >> LAPWSO END >> LAPW2 END >> LAPW2 END >> LAPWDM END >> CORE END >> CORE END >> MIXER END >> in cycle 2ETEST: 7.15292635 CTEST: 7.6432934 >> hup: Command not found. >> LAPW0 END >> ORB END >> ORB END >> LAPW1 END >> LAPW1 END >> LAPWSO END >> L2main - QTL-B Error >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. scf.indmc Description: Binary data scf.inorb Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] QTLB error in SOC+U calculation
Dear All HOw to solve the issue of appearing QTLB erro in soc+U calculation? SImple scf runs well but this appear in soc+U in cycle 2 as: hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPWSO END LAPW2 END LAPW2 END LAPWDM END CORE END CORE END MIXER END in cycle 2ETEST: 7.15292635 CTEST: 7.6432934 hup: Command not found. LAPW0 END ORB END ORB END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error > stop error The file uplapw2.error says "'l2main' - QTL-B.GT.15., Ghostbands, check scf files" -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Tetra-elastt error
Thank you Prof. Blaha I followed the steps: 1. made case.struct 2. ./command_init_lapw 3. ./T_command_run_lapw USUALLY, TETRAGONAL SYMMETRY HAS INTERNAL COORDINATE AND YOU MUST RELAX YOUR COMPOUND. For calculation C11+C12 , C33, and Czz symmetry of tetragonal compound does not change. For finish type q COMMAND RUN : run_lapw -ec 0.0001 -in1new 2 -i 60 -p COMMAND RUN : min_lapw -j"run_lapw -I -fc 1.0 -i 60 -p" COMMAND RUN : q Would you like to use COMMAND RUN that you define for C11+C12,...for C11-C12, C44, and C66? Y 1. ./T_set_elast_lapw 2. cd elast-constant/c11+c12/test/ 3. ./auto_init_lapw 4. /TETRA.job This does not work for c11-c12. Even I found the file new_super.clmsum in the folder. Please suggest the possible solution. On Sun, Jan 3, 2016 at 4:26 PM, Peter Blaha wrote: > I am running tetra-elast for elastic constant calculation (for the given >> example PtSi). C11+c12, C33, Czz run quite well but for C11-C12, C44, >> C66 i face the following error. Please suggest the possible solution. >> > > DSTART - Error >> ** dstart crashed! >> cat: No match. >> 0.0u 0.0s 0:00.03 0.0% 0+0k 0+48io 0pf+0w >> error: command /opt/share/WIEN2K/v14.2-ifort-11.1.075.app/dstartpara >> -c dstart.def failed >> forrtl: severe (24): end-of-file during read, unit 14, file >> >> /home/sajjadm/sajjad/codes/tetra-elastic/example/ptsi/test/elast-constant/c66/test/new_super.clmsum >> > > This file should be present when clmextrapol is run. > > It is created by x dstart -super > > In case that dstart will crash because a case.rsp file is missing, you > have to create it using > > x lstart > > (and if lstart crashes, you need case.inst (created by instgen_lapw) > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Tetra-elastt error
Dear Users I am running tetra-elast for elastic constant calculation (for the given example PtSi). C11+c12, C33, Czz run quite well but for C11-C12, C44, C66 i face the following error. Please suggest the possible solution. .machine0 : processors running dstart in single mode DSTART - Error ** dstart crashed! cat: No match. 0.0u 0.0s 0:00.03 0.0% 0+0k 0+48io 0pf+0w error: command /opt/share/WIEN2K/v14.2-ifort-11.1.075.app/dstartpara -c dstart.def failed forrtl: severe (24): end-of-file during read, unit 14, file /home/sajjadm/sajjad/codes/tetra-elastic/example/ptsi/test/elast-constant/c66/test/new_super.clmsum Image PCRoutineLineSource clmaddsub 0048628D Unknown Unknown Unknown clmaddsub 00484D95 Unknown Unknown Unknown clmaddsub 0043FCF0 Unknown Unknown Unknown clmaddsub 0040DE6A Unknown Unknown Unknown clmaddsub 0040D660 Unknown Unknown Unknown clmaddsub 00423BAC Unknown Unknown Unknown clmaddsub 004045E7 MAIN__235 clmaddsub.f clmaddsub 00402E7C Unknown Unknown Unknown libc.so.6 2B30599AB76D Unknown Unknown Unknown clmaddsub 00402D79 Unknown Unknown Unknown 0.0u 0.0s 0:00.02 50.0% 0+0k 0+440io 0pf+0w error: command /opt/share/WIEN2K/v14.2-ifort-11.1.075.app/clmaddsub clmaddsub.def failed clmextrapol_lapw has generated a new test.clmsum -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] ELASTIC CONSTANTS OF CUBIC COMPOUND
I have sent you email with step by step guide already got from Gavin Abo. As the file size is big so can not go through this email. On Sun, Dec 20, 2015 at 8:01 AM, Nazia Erum wrote: > Hello, > Prof. Blaha and wien2k user, > > I want to calculate cubic constants of a cubic perovskite compound with > method developed by charpin. I put valid case.struct and case.inst file in > the directory but when I want to init_elast through terminal it prompts > that you don't have valid case.struc file. Then I past this init_elast in > commandline of wien2k that says xnn invalid xnn error.while I am giving > correct bond length factor which is 2. > please guide me in this respect. > > ph.d. student > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Elastic constant calculation for tetragonal system
Please ignore previous email, I found the way. On Thu, Dec 17, 2015 at 2:15 PM, Muhammad Sajjad wrote: > Thank you Tomas. I read this paper. My concern is > for cubic I used > instgen_lapw > init_elast > elast_setup > ./eos.job > ./rhomb.job > ./tetra.job > What should be the steps for tetragonal system? > > On Thu, Dec 17, 2015 at 1:29 PM, Tomas Kana wrote: > >> Dear Muhammad, try this link: >> >> http://www.electrochemsci.org/papers/vol8/81112252.pdf >> >> Best regards >> >> Tomas >> >> >> -- Původní zpráva -- >> Od: Muhammad Sajjad >> Komu: wien >> Datum: 16. 12. 2015 15:49:50 >> Předmět: [Wien] Elastic constant calculation for tetragonal system >> >> Dear all >> Can we use same method to calculate elastic constant for tetragonal >> system as we do for cubic system? >> >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Elastic constant calculation for tetragonal system
Thank you Tomas. I read this paper. My concern is for cubic I used instgen_lapw init_elast elast_setup ./eos.job ./rhomb.job ./tetra.job What should be the steps for tetragonal system? On Thu, Dec 17, 2015 at 1:29 PM, Tomas Kana wrote: > Dear Muhammad, try this link: > > http://www.electrochemsci.org/papers/vol8/81112252.pdf > > Best regards > > Tomas > > > -- Původní zpráva -- > Od: Muhammad Sajjad > Komu: wien > Datum: 16. 12. 2015 15:49:50 > Předmět: [Wien] Elastic constant calculation for tetragonal system > > Dear all > Can we use same method to calculate elastic constant for tetragonal system > as we do for cubic system? > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Elastic constant calculation for tetragonal system
Dear all Can we use same method to calculate elastic constant for tetragonal system as we do for cubic system? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Stress values
Dear All Can we find stress value in wien2k? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Correct band gap value
Here is the structure with 2% tensile strain. SILICON F LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 10.511739 10.204090 10.204090 90.00 90.00 90.00 ATOM -1: X=0.1250 Y=0.1250 Z=0.1250 MULT= 2 ISPLIT=-2 -1: X=0.8750 Y=0.8750 Z=0.8750 Si NPT= 781 R0=0.0001 RMT=2.2200 Z: 14.0 LOCAL ROT MATRIX:0.000 0.000 1.000 1.000 0.000 0.000 0.000 1.000 0.000 16 NUMBER OF SYMMETRY OPERATIONS On Thu, Dec 10, 2015 at 12:05 PM, Muhammad Sajjad wrote: > It looks same (in shape). I selected lattice type F and applied strain. > Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept > the volume constant for every value of strain. > > On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard > wrote: > >> Did you check how the Brillouin zone looks like in the tetragonal case >> after you applied the strain ? >> Is your k-path that you used for the xmgrace plot the one that you like >> to have to find the correct gap ? >> >> Ciao >> Gerhard >> >> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >> "I think the problem, to be quite honest with you, >> is that you have never actually known what the question is." >> >> >> Dr. Gerhard H. Fecher >> Institut of Inorganic and Analytical Chemistry >> Johannes Gutenberg - University >> 55099 Mainz >> and >> Max Planck Institute for Chemical Physics of Solids >> 01187 Dresden >> ____ >> Von: wien-boun...@zeus.theochem.tuwien.ac.at [ >> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ >> sajja...@gmail.com] >> Gesendet: Donnerstag, 10. Dezember 2015 09:19 >> An: A Mailing list for WIEN2k users >> Betreff: Re: [Wien] Correct band gap value >> >> Manually means I opened the band structure in xmgrace then simply clicked >> on the CBM and the went to the text editor to read the exact lowest value. >> I am simply using Silicon (with 2% strain) and the plot is along W L G X W. >> >> On Thu, Dec 10, 2015 at 10:35 AM, > t...@theochem.tuwien.ac.at>> wrote: >> What does "manually" mean? If it means band structure plotting, then >> probably the VBM and/or CBM is not along the path in the Brillouin zone >> that you chose. >> >> F. Tran >> >> >> On Thu, 10 Dec 2015, Muhammad Sajjad wrote: >> >> I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I >> found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct? >> >> On Thu, Dec 10, 2015 at 12:20 AM, > t...@theochem.tuwien.ac.at>> wrote: >> If your k-mesh is not dense enough such that there is no k-point >> at the VBM and/or CBM or close to, then :GAP will be larger than >> the band gap from a band structure. >> >> F. Tran >> >> On Wed, 9 Dec 2015, Muhammad Sajjad wrote: >> >> Dear AllDoes the command "grep GAP *.scf" gives >> correct band gap value? as when I found the bottom >> of conduction band in xmgrace it is higher. (bottom >> of CB is >> read correctly by opening the plot in xmgrace and >> then read the date by editing in text editor). >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at> Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Correct band gap value
It looks same (in shape). I selected lattice type F and applied strain. Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept the volume constant for every value of strain. On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard wrote: > Did you check how the Brillouin zone looks like in the tetragonal case > after you applied the strain ? > Is your k-path that you used for the xmgrace plot the one that you like to > have to find the correct gap ? > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Donnerstag, 10. Dezember 2015 09:19 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Correct band gap value > > Manually means I opened the band structure in xmgrace then simply clicked > on the CBM and the went to the text editor to read the exact lowest value. > I am simply using Silicon (with 2% strain) and the plot is along W L G X W. > > On Thu, Dec 10, 2015 at 10:35 AM, t...@theochem.tuwien.ac.at>> wrote: > What does "manually" mean? If it means band structure plotting, then > probably the VBM and/or CBM is not along the path in the Brillouin zone > that you chose. > > F. Tran > > > On Thu, 10 Dec 2015, Muhammad Sajjad wrote: > > I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I > found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct? > > On Thu, Dec 10, 2015 at 12:20 AM, t...@theochem.tuwien.ac.at>> wrote: > If your k-mesh is not dense enough such that there is no k-point > at the VBM and/or CBM or close to, then :GAP will be larger than > the band gap from a band structure. > > F. Tran > > On Wed, 9 Dec 2015, Muhammad Sajjad wrote: > > Dear AllDoes the command "grep GAP *.scf" gives > correct band gap value? as when I found the bottom > of conduction band in xmgrace it is higher. (bottom > of CB is > read correctly by opening the plot in xmgrace and > then read the date by editing in text editor). > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > > _______ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Correct band gap value
Manually means I opened the band structure in xmgrace then simply clicked on the CBM and the went to the text editor to read the exact lowest value. I am simply using Silicon (with 2% strain) and the plot is along W L G X W. On Thu, Dec 10, 2015 at 10:35 AM, wrote: > What does "manually" mean? If it means band structure plotting, then > probably the VBM and/or CBM is not along the path in the Brillouin zone > that you chose. > > F. Tran > > > On Thu, 10 Dec 2015, Muhammad Sajjad wrote: > > I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I >> found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct? >> >> On Thu, Dec 10, 2015 at 12:20 AM, wrote: >> If your k-mesh is not dense enough such that there is no k-point >> at the VBM and/or CBM or close to, then :GAP will be larger than >> the band gap from a band structure. >> >> F. Tran >> >> On Wed, 9 Dec 2015, Muhammad Sajjad wrote: >> >> Dear AllDoes the command "grep GAP *.scf" gives >> correct band gap value? as when I found the bottom >> of conduction band in xmgrace it is higher. (bottom >> of CB is >> read correctly by opening the plot in xmgrace and >> then read the date by editing in text editor). >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Correct band gap value
I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I found VBM at 0.0 eV and CBM at 1.10023 eV. So which one should be correct? On Thu, Dec 10, 2015 at 12:20 AM, wrote: > If your k-mesh is not dense enough such that there is no k-point > at the VBM and/or CBM or close to, then :GAP will be larger than > the band gap from a band structure. > > F. Tran > > On Wed, 9 Dec 2015, Muhammad Sajjad wrote: > > Dear AllDoes the command "grep GAP *.scf" gives correct band gap value? as >> when I found the bottom of conduction band in xmgrace it is higher. (bottom >> of CB is >> read correctly by opening the plot in xmgrace and then read the date by >> editing in text editor). >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Correct band gap value
Dear All Does the command "grep GAP *.scf" gives correct band gap value? as when I found the bottom of conduction band in xmgrace it is higher. (bottom of CB is read correctly by opening the plot in xmgrace and then read the date by editing in text editor). -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Fwd: Strain
Thank you very much Dr. Martin Pieper. Yes phonon calculations speak about stability of structure but not about breaking point. On Mon, Dec 7, 2015 at 1:22 PM, pieper wrote: > Hello Muhammad! > > A DFT code will not simply say *crack* at some point of strain. Wien2k > will always distribute the force you apply according to the perfect > translational symmetry of your crystal structure - in contrast to nature > where things like cracking or breaking occure at weak links - points where > this translational symmetry is broken and the bonding is weaker. > > DFT will do its very best to distribute the electrons in any structure you > throw at it and tell you (an upper bound of) the minimum energy of the > configuration. I am no expert but I understand that from a calculated > variation of total energy with lattice parameter you can estimate the > intrinsic strength of a structure within some model for the process. > > In addition Wien2k gives information where the total energy is stored, for > example the forces on atoms in your structure. Therefore, if you look at > the total energy of your strained structure you will see that it is larger > - at 5% distortion perhaps considerably so. Depending on site symmetry some > calculated internal forces may indicate where in the structure the > 'springs' you pulled are located. Furthermore the phonon code might inform > you of instabilities in your structure. > > Good luck, > > Martin Pieper > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > Am 04.12.2015 15:25, schrieb Muhammad Sajjad: > >> Dear Tomas and Fecher >> Thank you very much. It is working perfect with lattice type F and >> symmetry operations equal to 16. But one thing is confusing me that I >> applied 5 % strain to bulk Si and still it is semiconductor with gap >> 0.2eV. Is it correct? as 5 % is too much strain and bulk materials >> tolerate very low strain. In my thinking it should break. >> >> On Fri, Dec 4, 2015 at 5:14 PM, Fecher, Gerhard >> wrote: >> >> but your structure becomes tetragonal >>> you should reset the symmetry operations to (generate) to be >>> recalculated during initialisation >>> >>> Ciao >>> Gerhard >>> >>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >>> "I think the problem, to be quite honest with you, >>> is that you have never actually known what the question is." >>> >>> >>> Dr. Gerhard H. Fecher >>> Institut of Inorganic and Analytical Chemistry >>> Johannes Gutenberg - University >>> 55099 Mainz >>> and >>> Max Planck Institute for Chemical Physics of Solids >>> 01187 Dresden >>> >>> Von: wien-boun...@zeus.theochem.tuwien.ac.at >>> [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad >>> Sajjad [sajja...@gmail.com] >>> Gesendet: Freitag, 4. Dezember 2015 15:08 >>> An: A Mailing list for WIEN2k users >>> Betreff: Re: [Wien] Fwd: Strain >>> >>> I am sorry having no idea about it. Simply I used optimized >>> structure and increased a by a0*1.001 and decreased b & c by keeping >>> lattice type F. Then run init_lapw -b. >>> >>> On Fri, Dec 4, 2015 at 4:51 PM, Fecher, Gerhard >>> mailto:fec...@uni-mainz.de>> wrote: >>> you applied a tetragonal distortion along x >>> but how did you manage that you still have 48 symmetry operations ? >>> >>> Ciao >>> Gerhard >>> >>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >>> "I think the problem, to be quite honest with you, >>> is that you have never actually known what the question is." >>> >>> >>> Dr. Gerhard H. Fecher >>> Institut of Inorganic and Analytical Chemistry >>> Johannes Gutenberg - University >>> 55099 Mainz >>> and >>> Max Planck Institute for Chemical Physics of Solids >>> 01187 Dresden >>> >>> Von: >>> >>> wien-boun...@zeus.theochem.tuwien.ac.at> wien-boun...@zeus.theochem.tuwien.ac.at> >> >>> >>> [wien-boun...@zeus.theochem.tuwien.ac.at> wien-boun...@zeus.theochem.tuwien.ac.at>] >> >>> im Auftrag von Muhammad Sajjad >>> [sajja...@gmail.com<mailto:sa
Re: [Wien] Fwd: Strain
Dear Tomas and Fecher Thank you very much. It is working perfect with lattice type F and symmetry operations equal to 16. But one thing is confusing me that I applied 5 % strain to bulk Si and still it is semiconductor with gap 0.2eV. Is it correct? as 5 % is too much strain and bulk materials tolerate very low strain. In my thinking it should break. On Fri, Dec 4, 2015 at 5:14 PM, Fecher, Gerhard wrote: > but your structure becomes tetragonal > you should reset the symmetry operations to (generate) to be recalculated > during initialisation > > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Freitag, 4. Dezember 2015 15:08 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Fwd: Strain > > I am sorry having no idea about it. Simply I used optimized structure and > increased a by a0*1.001 and decreased b & c by keeping lattice type F. Then > run init_lapw -b. > > On Fri, Dec 4, 2015 at 4:51 PM, Fecher, Gerhard <mailto:fec...@uni-mainz.de>> wrote: > you applied a tetragonal distortion along x > but how did you manage that you still have 48 symmetry operations ? > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at> [ > wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com<mailto:sajja...@gmail.com>] > Gesendet: Freitag, 4. Dezember 2015 14:04 > An: wien > Betreff: [Wien] Fwd: Strain > > Dear All > I got Si structure from wien2k examples and after optimization it is > SILICON > F LATTICE,NONEQUIV.ATOMS: 1 > MODE OF CALC=RELA unit=ang > 10.305626 10.305626 10.305626 90.00 90.00 90.00 > ATOM 1: X=0.1250 Y=0.1250 Z=0.1250 > MULT= 2 ISPLIT= 2 >1: X=0.8750 Y=0.8750 Z=0.8750 > Si NPT= 781 R0=0.0001 RMT= 2.22Z: 14.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > 48 NUMBER OF SYMMETRY OPERATIONS > > mBJLDA gives band gap of 1.19 eV (perfect). > > Now I apply strain (0.1 %) and structure is > > SILICON > F LATTICE,NONEQUIV.ATOMS: 1 > MODE OF CALC=RELA unit=ang > 10.315932 10.300477 10.300477 90.00 90.00 90.00 > ATOM -1: X=0.1250 Y=0.1250 Z=0.1250 > MULT= 2 ISPLIT=-2 > -1: X=0.8750 Y=0.8750 Z=0.8750 > Si NPT= 781 R0=0.0001 RMT= 2.22Z: 14.0 > LOCAL ROT MATRIX:0.000 0.000 1.000 > 1.000 0.000 0.000 > 0.000 1.000 0.000 > 48 NUMBER OF SYMMETRY OPERATIONS > This time band structure (attached herewith) is very different and Si is > metal. > Kindly guide me whether I am apply strain in right way or not? Band > Structure is > > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Fwd: Strain
I am sorry having no idea about it. Simply I used optimized structure and increased a by a0*1.001 and decreased b & c by keeping lattice type F. Then run init_lapw -b. On Fri, Dec 4, 2015 at 4:51 PM, Fecher, Gerhard wrote: > you applied a tetragonal distortion along x > but how did you manage that you still have 48 symmetry operations ? > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Freitag, 4. Dezember 2015 14:04 > An: wien > Betreff: [Wien] Fwd: Strain > > Dear All > I got Si structure from wien2k examples and after optimization it is > SILICON > F LATTICE,NONEQUIV.ATOMS: 1 > MODE OF CALC=RELA unit=ang > 10.305626 10.305626 10.305626 90.00 90.00 90.00 > ATOM 1: X=0.1250 Y=0.1250 Z=0.1250 > MULT= 2 ISPLIT= 2 >1: X=0.8750 Y=0.8750 Z=0.8750 > Si NPT= 781 R0=0.0001 RMT= 2.22Z: 14.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > 48 NUMBER OF SYMMETRY OPERATIONS > > mBJLDA gives band gap of 1.19 eV (perfect). > > Now I apply strain (0.1 %) and structure is > > SILICON > F LATTICE,NONEQUIV.ATOMS: 1 > MODE OF CALC=RELA unit=ang > 10.315932 10.300477 10.300477 90.00 90.00 90.00 > ATOM -1: X=0.1250 Y=0.1250 Z=0.1250 > MULT= 2 ISPLIT=-2 > -1: X=0.8750 Y=0.8750 Z=0.8750 > Si NPT= 781 R0=0.0001 RMT= 2.22Z: 14.0 > LOCAL ROT MATRIX:0.000 0.000 1.000 > 1.000 0.000 0.000 > 0.000 1.000 0.000 > 48 NUMBER OF SYMMETRY OPERATIONS > This time band structure (attached herewith) is very different and Si is > metal. > Kindly guide me whether I am apply strain in right way or not? Band > Structure is > > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fwd: Strain
Dear All I got Si structure from wien2k examples and after optimization it is SILICON F LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 10.305626 10.305626 10.305626 90.00 90.00 90.00 ATOM 1: X=0.1250 Y=0.1250 Z=0.1250 MULT= 2 ISPLIT= 2 1: X=0.8750 Y=0.8750 Z=0.8750 Si NPT= 781 R0=0.0001 RMT= 2.22Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 NUMBER OF SYMMETRY OPERATIONS mBJLDA gives band gap of 1.19 eV (perfect). Now I apply strain (0.1 %) and structure is SILICON F LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 10.315932 10.300477 10.300477 90.00 90.00 90.00 ATOM -1: X=0.1250 Y=0.1250 Z=0.1250 MULT= 2 ISPLIT=-2 -1: X=0.8750 Y=0.8750 Z=0.8750 Si NPT= 781 R0=0.0001 RMT= 2.22Z: 14.0 LOCAL ROT MATRIX:0.000 0.000 1.000 1.000 0.000 0.000 0.000 1.000 0.000 48 NUMBER OF SYMMETRY OPERATIONS This time band structure (attached herewith) is very different and Si is metal. Kindly guide me whether I am apply strain in right way or not? Band Structure is Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. Full page photo123.pdf Description: Adobe PDF document ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] About material breaking
Dear Oleg and Marks Thank you for your quick reply. Sorry for late, I was away for two days. @Oleg: Yes I mean ultimate material strength. The sent paper is quite helping. In FIG. 2., stress-strain curve is drawn. We know applied strain but how can we measure stress (F/A). Ok A is known but What is F? Simply how to get stress value? On Thu, Nov 26, 2015 at 6:39 PM, Oleg Rubel wrote: > Do you mean the ultimate material strength when you refer to "breaking > point”? > > Straightforward calculations (like this one > http://arxiv.org/pdf/1303.7259v1.pdf) are possible, but the obtained > result will be orders (!) of magnitude higher than any practical values. > The reason is that it is hard to capture mechanisms of materials plasticity > at such a small scale. > > Oleg > > > On Nov 26, 2015, at 02:35, Muhammad Sajjad wrote: > > > > Dear All > > Can we use WIEN2K fto know about breaking point of material? I know to > calculate phonon spectrum (using phonopy) for the stability of material > but not breaking. Also some information from elastic constant (like C11 = > Young Mod.). > > > > -- > > Kind Regards > > Muhammad Sajjad > > Post Doctoral Fellow > > KAUST, KSA. > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] About material breaking
Dear All Can we use WIEN2K fto know about breaking point of material? I know to calculate phonon spectrum (using phonopy) for the stability of material but not breaking. Also some information from elastic constant (like C11 = Young Mod.). -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Bulk vs supercell Plasma frequency
Dear Professor Blah Thank you for your quick response. Yes I found that completely converged (with the best k-mesh) leads to the same results on changing k-meshes for optical properties. Na is better in k-mesh selection than that of Al. Actually I am expanding structure in z-direction. In my opinion, I must consider both w_p_xx and w_p_zz, as former is changing slowly while an abrupt change is found in the later component of PF. Am I right? Simply, except cubic system, both tensor components of PF must take in account? True Regards On Fri, Oct 30, 2015 at 9:28 AM, Peter Blaha wrote: > Usually, different properties require different k-meshes. So it should be > ok to converge the scf with a smaller k-mesh (it still must be a "good" > one), but use more k-points for a plot of the DOS or optics. > > Please repeat the optics calculation with a series of k-meshes and plot > w_p as funktion of the k-mesh. You should find out in this way the > converged value. > > PS: I know that for Al one needs MANY more k-points to get a converged > value. No idea about Na. > > > Am 29.10.2015 um 21:50 schrieb Muhammad Sajjad: > > Dear Prof. P Blaha > Thank you very much for yous fruitful suggestions. However, I did not > change RKmax. For cubic Na only W_p_xx is enough but after making supercell > (1 1 6) still I need only w_p_xx and forget about w_p_zz, though the system > is tetragonal now. Is it right I understood? > Second thing is it principally right that one converges SCF with small > k-mesh say 30*30*5 and then use the same scf ao get OPTICAL properties with > k-mesh say 90*90*15? I mean no need to converge scf with 90*90*15. > Kind Regards > > On Thu, Oct 29, 2015 at 9:03 PM, Peter Blaha > wrote: > >> In principle you are doing thinks now correct. >> In reality, however, we use the tetrahedra-method in the integration of >> the BZ to calculate a joint-density-of-states. And for a metal !!! here >> there is a difference between k-meshes in the small or large cell. (it is >> related to the "back-folding" problem and in the supercell there are less >> tetrahedra and thus less possibilities to interpolate for the tetrahedron >> method than in the small cell). >> >> In any case, you need to consider two things: >> >> a) You have to decide to which accurcy a certain number should be >> calculated. Typically, a plasma frequency would be quoted with one or two >> digits after the comma (i.e. 5.9 or at most 5.94 eV). >> >> b) Then you have to converge the numbers with respect to k-mesh (but also >> Rkmax !!) >> Definitely you should use a ratio of 6:1 for the supercell, but >> eventually you need to increase the mesh until there are no changes within >> the desired accuracy. In your case, 90x15 is almost sufficient, but not >> quite if you want two digits accuracy. >> >> c) in a cubic system, of course it is useless to quote two tensor >> components and one is sufficient. >> >> >> >> >> Am 29.10.2015 um 10:35 schrieb Muhammad Sajjad: >> >> Dear Prof. Blaha >> >> I did some calculation for Bulk Na (bcc, space gp #229_Im-3m) wiht k-mesh >> 30*30*30 and found the plasma frequency (in case.outputjoint) as >> Plasma frequencies: >> >>w_p_xx w_p_zz[eV] >> >>5.9446 5.9446 >> >> Now I constructed a supercell 1*1*6 (definitely symmetry reduced and now >> sp.gp is 1_P1), used k-mesh 30*30*5 and found >> Plasma frequencies (much deviating from bulk values): >> >>w_p_xx w_p_zz[eV] >> >>5.76146 5.3446 >> >> Then used k-mesh 90*90*15 and found >> Plasma frequencies (w_p_zz is deviating from bulk w_p_zz ): >> >>w_p_xx w_p_zz[eV] >> >>5.9485 5.8903 >> >> I have read the previous post ( >> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09782.html> >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09782.html) >> but it is not speaking about w_p_zz. So when I plot epsilon data for >> w_p_xx then it is matching with that of bulk but when I use w_p_zz then it >> is definitely away from bulk. Should I consider w_p_zz or use "number >> of choice = 1 in case.inop" and plot epsilon only with w_p_xx ? >> >> >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> >> ___ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Bulk vs supercell Plasma frequency
Dear Prof. P Blaha Thank you very much for yous fruitful suggestions. However, I did not change RKmax. For cubic Na only W_p_xx is enough but after making supercell (1 1 6) still I need only w_p_xx and forget about w_p_zz, though the system is tetragonal now. Is it right I understood? Second thing is it principally right that one converges SCF with small k-mesh say 30*30*5 and then use the same scf ao get OPTICAL properties with k-mesh say 90*90*15? I mean no need to converge scf with 90*90*15. Kind Regards On Thu, Oct 29, 2015 at 9:03 PM, Peter Blaha wrote: > In principle you are doing thinks now correct. > In reality, however, we use the tetrahedra-method in the integration of > the BZ to calculate a joint-density-of-states. And for a metal !!! here > there is a difference between k-meshes in the small or large cell. (it is > related to the "back-folding" problem and in the supercell there are less > tetrahedra and thus less possibilities to interpolate for the tetrahedron > method than in the small cell). > > In any case, you need to consider two things: > > a) You have to decide to which accurcy a certain number should be > calculated. Typically, a plasma frequency would be quoted with one or two > digits after the comma (i.e. 5.9 or at most 5.94 eV). > > b) Then you have to converge the numbers with respect to k-mesh (but also > Rkmax !!) > Definitely you should use a ratio of 6:1 for the supercell, but eventually > you need to increase the mesh until there are no changes within the desired > accuracy. In your case, 90x15 is almost sufficient, but not quite if you > want two digits accuracy. > > c) in a cubic system, of course it is useless to quote two tensor > components and one is sufficient. > > > > > Am 29.10.2015 um 10:35 schrieb Muhammad Sajjad: > > Dear Prof. Blaha > > I did some calculation for Bulk Na (bcc, space gp #229_Im-3m) wiht k-mesh > 30*30*30 and found the plasma frequency (in case.outputjoint) as > Plasma frequencies: > >w_p_xx w_p_zz[eV] > >5.9446 5.9446 > > Now I constructed a supercell 1*1*6 (definitely symmetry reduced and now > sp.gp is 1_P1), used k-mesh 30*30*5 and found > Plasma frequencies (much deviating from bulk values): > >w_p_xx w_p_zz[eV] > >5.76146 5.3446 > > Then used k-mesh 90*90*15 and found > Plasma frequencies (w_p_zz is deviating from bulk w_p_zz ): > >w_p_xx w_p_zz[eV] > >5.9485 5.8903 > > I have read the previous post ( > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09782.html) > but it is not speaking about w_p_zz. So when I plot epsilon data for > w_p_xx then it is matching with that of bulk but when I use w_p_zz then it > is definitely away from bulk. Should I consider w_p_zz or use "number > of choice = 1 in case.inop" and plot epsilon only with w_p_xx ? > > > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > _______ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Bulk vs supercell Plasma frequency
Dear Prof. Blaha I did some calculation for Bulk Na (bcc, space gp #229_Im-3m) wiht k-mesh 30*30*30 and found the plasma frequency (in case.outputjoint) as Plasma frequencies: w_p_xx w_p_zz[eV] 5.9446 5.9446 Now I constructed a supercell 1*1*6 (definitely symmetry reduced and now sp.gp is 1_P1), used k-mesh 30*30*5 and found Plasma frequencies (much deviating from bulk values): w_p_xx w_p_zz[eV] 5.76146 5.3446 Then used k-mesh 90*90*15 and found Plasma frequencies (w_p_zz is deviating from bulk w_p_zz ): w_p_xx w_p_zz[eV] 5.9485 5.8903 I have read the previous post ( https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09782.html) but it is not speaking about w_p_zz. So when I plot epsilon data for w_p_xx then it is matching with that of bulk but when I use w_p_zz then it is definitely away from bulk. Should I consider w_p_zz or use "number of choice = 1 in case.inop" and plot epsilon only with w_p_xx ? Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fwd: Convergence and optical properties
-- Forwarded message -- From: Muhammad Sajjad Date: Wed, Oct 14, 2015 at 12:05 PM Subject: Convergence and optical properties To: wien Dear Users Suppose I got a perfect convergence (for bulk) with some k-mesh say 30*30*30 and computed optical properties with k-mesh 90*90*90. Again I got a perfect convergence (for supercell 1*1*6) with k-mesh say 20*20*10 (rather than 30*30*6, just for time saving and luckily convergence is done) and then computed optical properties with k-meshes 90*90*15. My questions are: is it computationally right? Can I used the previous calculation (i.e directory with converged SCF with k-mesh say 20*20*10) to compute optical properties with different k-meshes, like simply pick previous calculation, increase Emax in case.in1, x kgen, lapw1 and so on? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Convergence and optical properties
Dear Users Suppose I got a perfect convergence (for bulk) with some k-mesh say 30*30*30 and computed optical properties with k-mesh 90*90*90. Again I got a perfect convergence (for supercell 1*1*6) with k-mesh say 20*20*10 (rather than 30*30*6, just for time saving and luckily convergence is done) and then computed optical properties with k-meshes 90*90*15. My questions are: is it computationally right? Can I used the previous calculation (i.e directory with converged SCF with k-mesh say 20*20*10) to compute optical properties with different k-meshes, like simply pick previous calculation, increase Emax in case.in1, x kgen, lapw1 and so on? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Different Plasma Frequency (PF) for bulk and supercell Na
Dear Lyudmila and BHamu Thank you for your suggestions. I have already used 18*18*3 for supercell and 18*18*18, but found difference in plasma frequency for supercell and bulk. Should plasma frequency be same for bulk and supercell? or I should use the new plasma frequency obtained from super cell calculation? @Lyudmila | In terms of accuracy, this is the worst. but why? On Tue, Oct 13, 2015 at 10:55 AM, Dr. K. C. Bhamu wrote: > > > Dear sajjad > > I am also a beginner but I must suggest you to choose 18*18*3 k points for > 1*1*6 supercell in comparison with bulk. > As volume in real space is inversely proportional to volume of reciprocal > space. Larger the volume in real space lower the volume in reciprocal > space. So while computing properties of 1*1*6 structure you are minimizing > your volume in z direction and hence need less k-points. > > I appreciate any comment on this from DFT experts. > > > Sincerely > Bhamu > > I have computed PF for bulk Na and its value is *5.943 eV* with k-mesh >> *18*18*18*. >> >> Then I constructed a supercell 1*1*6 >> > > ...>>>>>>> use 18*18*3 k points for 1*1*6 supercell. > > and run the calculation with different k-meshes and obtained PF values. >> The details are >> >> *K-meshPF (x/z components in eV)* >> >> *24*24*24 5.7097 / 5.8192* >> >> >> *36*36*24 5.7614 / 5.8098 * >> >> >> *50*50*10 5.9358 / 5.6280 * >> >> *50*50*30 5.9365 / 5.8079* >> >> My question is why PF is very sensitive to k-mesh selection? and which >> value of PF is required for correct dielectric constant calculation? Do I >> need *PF = 5.943 eV* for the supercell and then, definitely, need more >> test calculation for right k-mesh selection? >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Different Plasma Frequency (PF) for bulk and supercell Na
Dear Users I have computed PF for bulk Na and its value is *5.943 eV* with k-mesh *18*18*18*. Then I constructed a supercell 1*1*6 and run the calculation with different k-meshes and obtained PF values. The details are *K-meshPF (x/z components in eV)* *24*24*24 5.7097 / 5.8192* *36*36*24 5.7614 / 5.8098 * *50*50*10 5.9358 / 5.6280 * *50*50*30 5.9365 / 5.8079* My question is why PF is very sensitive to k-mesh selection? and which value of PF is required for correct dielectric constant calculation? Do I need *PF = 5.943 eV* for the supercell and then, definitely, need more test calculation for right k-mesh selection? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Diference in EFG values
Right I forgot to mention about XC potentials. Identical Potentials were used. I already read the document related to computing EFG by WIEN2K. How to isolate the EFG contribution of Co-3p? On Tue, Sep 15, 2015 at 2:55 PM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > According to my understanding, core-state with tag F are valence states. >> AM I right? If yes then why it is taking 3P states as valence states? >> The valence electrons for Co are 3d7, 4s2. >> > > You use the words 'valence electrons' in the traditional 'chemical' way as > states outside the noble gas core. In the context of the DFT, the term > 'valence electrons' refers to all states that are not forced to behave as > in a free atom (i.e. they allow to feel the presence of the surrounding > crystal). > > You cannot avoid to use Co-3p as valence states with wien2k, the numerics > would break down if you didn't. > > Your output shows that wien2k has Co-3s and Co-3p as valence states, > whereas vasp considers these as core states (i.e. they will not contribute > to the EFG in vasp). Co-3s will never contribute to the EFG (spherical), > whereas Co-3p could (albeit not very likely). > > First consider the suggestion by Peter Blaha: make sure you have identical > XC-functionals in both codes, and inspect whether all magnetic moments and > the DOS and band structure pictures agree for both codes. > > If that is all right, then use the procedure to which I refered in my > previous post to isolate the EFG contribution of Co-3p. If that is nearly > zero, I don't know what is going on. If it would be equal to the > vasp-wien2k difference, then you have found the origin of your problem. > > Stefaan > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Diference in EFG values
Dear Prof. Stefaan and Blaha Thank you for your reply. Actually I have to reduce separation energy to -8.5 Ry because core leakage issue was appearing with Ge. If I focus on Co, the useful information is: *Magnetic moment * VASPWIEN2K Co1 2.530:MMI001: = 2.35929 Co2 -2.530 :MMI002: = -2.35900 *Core states * VASP WIEN2K VRHFIN = Co: d8 s1 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -557.761897 -557.761629 1.00 1.00 1.T 2S -66.048914 -65.9348801.00 1.00 1.T 2P* -57.314278-57.2287991.00 1.00 1.T 2P -56.225866 -56.1379022.00 2.00 1.T 3S -7.605100 -7.363843 1.00 1.00 0.9968 F 3P* -5.003328 -4.767091 1.00 1.00 0.9917 F 3P -4.866118 -4.631354 2.00 2.00 0.9909F 3D* -0.699000 -0.490964 2.00 2.00 0.8948F 3D -0.684578 -0.477338 3.00 0.00 0.9053F 4S -0.423921 -0.381223 1.00 1.00 0.1768F If I use -6 Ry as the separation energy then core states are E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -557.761897 -557.761629 1.00 1.00 1.T 2S -66.048914 -65.9348801.00 1.00 1.T 2P* -57.314278-57.2287991.00 1.00 1.T 2P -56.225866 -56.1379022.00 2.00 1.T 3S -7.605100 -7.363843 1.00 1.00 0.9968 T 3P* -5.003328 -4.767091 1.00 1.00 0.9917 F 3P -4.866118 -4.631354 2.00 2.00 0.9909F 3D* -0.699000 -0.490964 2.00 2.00 0.8948F 3D -0.684578 -0.477338 3.00 0.00 0.9053F 4S -0.423921 -0.381223 1.00 1.00 0.1768F According to my understanding, core-state with tag F are valence states. AM I right? If yes then why it is taking 3P states as valence states? The valence electrons for Co are 3d7, 4s2. Kind Regards On Mon, Sep 14, 2015 at 5:16 PM, Peter Blaha wrote: > And of course, make sure that the same DFT functionals are used (not > comparing DFT+U and DFT alone. This could explain the differences on Co. > > PS: In addition, I'd make sure that the basic "electronic structure" is > identical (magnetic moments, DOS, bands, ...) > > On 09/14/2015 04:07 PM, Stefaan Cottenier wrote: > >> >> First guess (assuming everything is numerically converged): do you >> consider the same electrons as valence electrons both in vasp and wien2k >> ? It could happen that a 'semicore' state is taken as valence in wien2k >> and core in vasp. As long as the EFG contribution of these states are >> small, wien2k and vasp will show no differences. But if you hit a >> crystal structure where these states have a larger EFG contribution, >> then the differences will show up. >> >> You can find out whether or not this is the case by (1) explicitly >> taking the same core/valence assignment in both codes, or (2) examining >> the contribution to the EFG of all different oribitals (or regions of >> the DOS). See http://www.wien2k.at/reg_user/faq/efg2.pdf (top of page 9) >> for the procedure to follow in wien2k. >> >> No warranty, just a guess... >> >> Stefaan >> >> >> Op 14/09/2015 om 15:53 schreef Muhammad Sajjad: >> >>> Dear Users >>> >>> I run some test calculations for EFG values for different compounds >>> (Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in >>> agreement with that of previous values. Then I computed the EFG values >>> with
[Wien] Diference in EFG values
Dear Users I run some test calculations for EFG values for different compounds (Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in agreement with that of previous values. Then I computed the EFG values with WIEN2K and are in strong agreement with previous as well as VASP values. But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with that of VASP values (no previous study available). Actually for Ge and O they agree *but for Co and Ba WIEN2K computed values are almost double*. Could you please guide me where the problem is? I am drawing a table containing the EFG values and also attaching the structure file. WIEN2K calculated values VASP calculated values V_zz (V/m2) Co1 13.22 Co2 13.20 Ba -15.02 Ge 7.49 O1 9.32 O2 9.93 O3 9.42 V_zz (V/m2) Co1 5.97 Co2 5.97 Ba -8.55 Ge 7.54 O1 9.73 O2 10.35 O3 9.00 Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. scoafmscf.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need your help
Try the following options Reduce RMT Reduce separation energy If it does not work, it means structure has some problem. On Mon, Sep 14, 2015 at 3:40 PM, sikander Azam wrote: > Dear All > I am doing initialization but I got the following problem, please help me > in this regard. > Sikander > > :WARNING: 2.424 Au CORE electrons leak out of MT-sphere > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > > :WARNING: 2.424 Au CORE electrons leak out of MT-sphere > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > > :WARNING: 2.424 Au CORE electrons leak out of MT-sphere > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > > :WARNING: 1.239 Ag CORE electrons leak out of MT-sphere > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > > :WARNING: 1.239 Ag CORE electrons leak out of MT-sphere > :WARNING: touch .lcore and run scf-cycle with core density > superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > LSTART ENDS > 1.399u 0.062s 0:06.52 22.2% 0+0k 2144+3168io 10pf+0w > WARNING: 2.424 Au CORE electrons leak out of MT-sphere > WARNING: 2.424 Au CORE electrons leak out of MT-sphere > WARNING: 2.424 Au CORE electrons leak out of MT-sphere > WARNING: 1.239 Ag CORE electrons leak out of MT-sphere > WARNING: 1.239 Ag CORE electrons leak out of MT-sphere >check case.outputst how much core charge leaks out > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] EFG dependence on magnetic field
Sorry I can not understand well. As Magnetic Energy = (0.2)(meu)(B). With meu = 58 x 10^-6 eV / T and B = 8T, Magnetic Energy added to my system = 0.000232 eV And What I found from ground state energies of my system before B application (-89574.89353469 Ry) and after B application (-89574.89351208 Ry). Their difference E_before - E_after gives −0.000307496 eV. It means supposed energy to be added to my system was 0.000232 eV but computational value is −0.000307496 eV. I am sorry it seems I am total wrong in replying your answer. Please correct me. Many thanks On Thu, Sep 10, 2015 at 2:33 PM, Fecher, Gerhard wrote: > As Gavin told you, one does not add a magnetic field but a magnetic energy > to the up and down parts of the potential. > I just wanted to know whether you thought about the added energy in > comparison to the magnetic energy of your system. > For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I > guess the energy added by a field of 8 T will not change the result of a > calculation. > > Note that the symmetry reduction by the magnetic field is not accounted > for when you do not use an SO calculation. > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Donnerstag, 10. September 2015 09:34 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Fecher > Sorry I can not understand about which energy your are asking about. My > intention was to see how B effects on EFG. > > By the way > > Without B_ext > TOTAL ENERGY IN Ry = -89574.89353469 > > with B_ext > TOTAL ENERGY IN Ry = -89574.89351208 > > On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <mailto:fec...@uni-mainz.de>> wrote: > Did you check how much the energy is changed if you apply an external > field of 8 T > the Bohr magneton is approximately 58 x 10^-6 eV / T > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ____ > Von: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at> [ > wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com<mailto:sajja...@gmail.com>] > Gesendet: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu gs...@crimson.ua.edu>>> wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if
Re: [Wien] Si under strain
Actually I downloaded structure from COD base. So you are write its space group is fd3m and structure is Title F LATTICE,NONEQUIV.ATOMS: 1 227_Fd-3m MODE OF CALC=RELA unit=ang 10.263031 10.263031 10.263031 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 4 ISPLIT= 8 ATOM -1:X= 0. Y=0.2500 Z=0.2500 ATOM -1:X= 0.2500 Y=0.2500 Z=0. ATOM -1:X= 0.2500 Y=0. Z=0.2500 Si NPT= 781 R0=0.0001 RMT=1.8000 Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS . But strain application ((a =5.49 , b= 5.43 , c = 5.38)) does not allow fd-3m, definitely symmetry changed. If is make it primitive, it will be ok or not? On Thu, Sep 10, 2015 at 4:24 PM, Fecher, Gerhard wrote: > Then > https://www.webelements.com/silicon/crystal_structure.html > is wrong ! > > Before you start calculations you should know the crystal structure very > well and you should know about symmetry and space groups. > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Donnerstag, 10. September 2015 14:51 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Si under strain > > It is 216_F-43m > > On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad <mailto:sajja...@gmail.com>> wrote: > Here is the structure file script. > > > Title > F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m > MODE OF CALC=RELA unit=ang > 10.263031 10.263031 10.263031 90.00 90.00 90.00 > ATOM 1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 2 > Si NPT= 781 R0=0.0001 RMT= 2.21Z: 14.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 2: X=0.2500 Y=0.2500 Z=0.2500 > MULT= 1 ISPLIT= 2 > Si NPT= 781 R0=0.0001 RMT= 2.21Z: 14.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > 24 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0. > 0-1 0 0. > 0 0-1 0. >1 > 1 0 0 0. > 0 0-1 0. > 0-1 0 0. >2 > 0 1 0 0. > -1 0 0 0. > 0 0-1 0. >3 > 0 0 1 0. > -1 0 0 0. > 0-1 0 0. >4 > 0 1 0 0. > 0 0-1 0. > -1 0 0 0. >5 > 0 0 1 0. > 0-1 0 0. > -1 0 0 0. >6 > 0-1 0 0. > 1 0 0 0. > 0 0-1 0. >7 > 0 0-1 0. > 1 0 0 0. > 0-1 0 0. >8 > -1 0 0 0. > 0 1 0 0. > 0 0-1 0. >9 > -1 0 0 0. > 0 0 1 0. > 0-1 0 0. > 10 > 0-1 0 0. > 0 0-1 0. > 1 0 0 0. > 11 > 0 0-1 0. > 0-1 0 0. > 1 0 0 0. > 12 > 0 0 1 0. > 0 1 0 0. > 1 0 0 0. > 13 > 0 1 0 0. > 0 0 1 0. > 1 0 0 0. > 14 > -1 0 0 0. > 0 0-1 0. > 0 1 0 0. > 15 > -1 0 0 0. > 0-1 0 0. > 0 0 1 0. > 16 > 0 0 1 0. > 1 0 0 0. > 0 1 0 0. > 17 > 0 1 0 0. > 1 0 0 0. > 0 0 1 0. > 18 > 0 0-1 0. > 0 1 0 0. > -1 0 0 0. > 19 > 0-1 0 0. > 0 0 1 0. > -1 0 0 0. > 20 > 0 0-1 0. > -1 0 0 0. > 0 1 0 0. > 21 > 0-1 0 0. > -1 0 0 0. > 0 0 1 0. > 22 > 1 0 0 0. > 0 0 1 0. > 0 1 0 0. > 23 > 1 0 0 0. > 0 1 0 0.0
Re: [Wien] Si under strain
It is 216_F-43m On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad wrote: > Here is the structure file script. > > > Title > F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m > MODE OF CALC=RELA unit=ang > 10.263031 10.263031 10.263031 90.00 90.00 90.00 > ATOM 1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 2 > Si NPT= 781 R0=0.0001 RMT= 2.21Z: 14.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 2: X=0.2500 Y=0.2500 Z=0.2500 > MULT= 1 ISPLIT= 2 > Si NPT= 781 R0=0.0001 RMT= 2.21Z: 14.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > 24 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0. > 0-1 0 0. > 0 0-1 0. >1 > 1 0 0 0. > 0 0-1 0. > 0-1 0 0. >2 > 0 1 0 0. > -1 0 0 0. > 0 0-1 0. >3 > 0 0 1 0. > -1 0 0 0. > 0-1 0 0. >4 > 0 1 0 0. > 0 0-1 0. > -1 0 0 0. >5 > 0 0 1 0. > 0-1 0 0. > -1 0 0 0. >6 > 0-1 0 0. > 1 0 0 0. > 0 0-1 0. >7 > 0 0-1 0. > 1 0 0 0. > 0-1 0 0. >8 > -1 0 0 0. > 0 1 0 0. > 0 0-1 0. >9 > -1 0 0 0. > 0 0 1 0. > 0-1 0 0. > 10 > 0-1 0 0. > 0 0-1 0. > 1 0 0 0. > 11 > 0 0-1 0. > 0-1 0 0. > 1 0 0 0. > 12 > 0 0 1 0. > 0 1 0 0. > 1 0 0 0. > 13 > 0 1 0 0. > 0 0 1 0. > 1 0 0 0. > 14 > -1 0 0 0. > 0 0-1 0. > 0 1 0 0. > 15 > -1 0 0 0. > 0-1 0 0. > 0 0 1 0. > 16 > 0 0 1 0. > 1 0 0 0. > 0 1 0 0. > 17 > 0 1 0 0. > 1 0 0 0. > 0 0 1 0. > 18 > 0 0-1 0. > 0 1 0 0. > -1 0 0 0. > 19 > 0-1 0 0. > 0 0 1 0. > -1 0 0 0. > 20 > 0 0-1 0. > -1 0 0 0. > 0 1 0 0. > 21 > 0-1 0 0. > -1 0 0 0. > 0 0 1 0. > 22 > 1 0 0 0. > 0 0 1 0. > 0 1 0 0. > 23 > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. > 24 > > > On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo wrote: > >> Did you send the wrong scfmbj.struct? At least for me, "x nn" of WIEN2k >> 14.2 gives WARNINGS that the struct file is not okay. >> >> username@computername:~/wiendata/scfmbj$ ls >> scfmbj.struct >> username@computername:~/wiendata/scfmbj$ x nn >> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax >> (about >> 1.d-5, 20)] >> 2 >> DSTMAX: 20.0 >> iix,iiy,iiz 4 4 5 41.052124000 >>41.05212400051.315155000 >> >> ATOM 1 Si ATOM 2 Si >> RMT( 1)=2.21000 AND RMT( 2)=2.21000 >> SUMS TO 4.42000 LT. NN-DIST= 4.44402 >> >> ATOM 2 Si ATOM 1 Si >> RMT( 2)=2.21000 AND RMT( 1)=2.21000 >> SUMS TO 4.42000 LT. NN-DIST= 4.44402 >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> >> NN created a new scfmbj.struct_nn file >> NN created a new CASE.STRUCT_NN FILE >> 0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w >> >> >> On 9/9/2015 8:48 AM, Muhammad Sajjad wrote: >> >> Dear user >> I computed Si BS for the structure (scfmbj.struct) attached herewith. >> When I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space >> group 1_P1). WIth this group calculations does not run every times QTLB >> error appears and I have done my best to apply each solution for it. >> Secondly I got structure from wien2k examples. That works fine but when >> strain is applied then it behaves as a metal. Though this work has been >> done many times but I can not find my solution. I found VASP study but not >> wien2k study. >> In VASP P
Re: [Wien] Si under strain
Here is the structure file script. Title F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m MODE OF CALC=RELA unit=ang 10.263031 10.263031 10.263031 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Si NPT= 781 R0=0.0001 RMT= 2.21Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.2500 Y=0.2500 Z=0.2500 MULT= 1 ISPLIT= 2 Si NPT= 781 R0=0.0001 RMT= 2.21Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 24 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0 0-1 0. 0-1 0 0. 2 0 1 0 0. -1 0 0 0. 0 0-1 0. 3 0 0 1 0. -1 0 0 0. 0-1 0 0. 4 0 1 0 0. 0 0-1 0. -1 0 0 0. 5 0 0 1 0. 0-1 0 0. -1 0 0 0. 6 0-1 0 0. 1 0 0 0. 0 0-1 0. 7 0 0-1 0. 1 0 0 0. 0-1 0 0. 8 -1 0 0 0. 0 1 0 0. 0 0-1 0. 9 -1 0 0 0. 0 0 1 0. 0-1 0 0. 10 0-1 0 0. 0 0-1 0. 1 0 0 0. 11 0 0-1 0. 0-1 0 0. 1 0 0 0. 12 0 0 1 0. 0 1 0 0. 1 0 0 0. 13 0 1 0 0. 0 0 1 0. 1 0 0 0. 14 -1 0 0 0. 0 0-1 0. 0 1 0 0. 15 -1 0 0 0. 0-1 0 0. 0 0 1 0. 16 0 0 1 0. 1 0 0 0. 0 1 0 0. 17 0 1 0 0. 1 0 0 0. 0 0 1 0. 18 0 0-1 0. 0 1 0 0. -1 0 0 0. 19 0-1 0 0. 0 0 1 0. -1 0 0 0. 20 0 0-1 0. -1 0 0 0. 0 1 0 0. 21 0-1 0 0. -1 0 0 0. 0 0 1 0. 22 1 0 0 0. 0 0 1 0. 0 1 0 0. 23 1 0 0 0. 0 1 0 0. 0 0 1 0. 24 On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo wrote: > Did you send the wrong scfmbj.struct? At least for me, "x nn" of WIEN2k > 14.2 gives WARNINGS that the struct file is not okay. > > username@computername:~/wiendata/scfmbj$ ls > scfmbj.struct > username@computername:~/wiendata/scfmbj$ x nn > specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax > (about > 1.d-5, 20)] > 2 > DSTMAX: 20.0 > iix,iiy,iiz 4 4 5 41.052124000 >41.05212400051.315155000 > > ATOM 1 Si ATOM 2 Si > RMT( 1)=2.21000 AND RMT( 2)=2.21000 > SUMS TO 4.42000 LT. NN-DIST= 4.44402 > > ATOM 2 Si ATOM 1 Si > RMT( 2)=2.21000 AND RMT( 1)=2.21000 > SUMS TO 4.42000 LT. NN-DIST= 4.44402 > WARNING: Mult not equal. PLEASE CHECK outputnn-file > WARNING: Mult not equal. PLEASE CHECK outputnn-file > WARNING: ityp not equal. PLEASE CHECK outputnn-file > > NN created a new scfmbj.struct_nn file > NN created a new CASE.STRUCT_NN FILE > 0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w > > > On 9/9/2015 8:48 AM, Muhammad Sajjad wrote: > > Dear user > I computed Si BS for the structure (scfmbj.struct) attached herewith. When > I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group > 1_P1). WIth this group calculations does not run every times QTLB error > appears and I have done my best to apply each solution for it. > Secondly I got structure from wien2k examples. That works fine but when > strain is applied then it behaves as a metal. Though this work has been > done many times but I can not find my solution. I found VASP study but not > wien2k study. > In VASP POSCAR is > cubic diamond >5.50 > 0.0.49694327921323430.4969432792132343 > 0.49694327921323430.0.4969432792132343 > 0.49694327921323430.49694327921323430. >Si > 2 > Direct > 0.8750 0.8750 0.8750 > 0.1250 0.1250 0.1250 > > I changed this POSCAR to cif and used for wien2k (structure is attached > TEST.struct) , then BS is correct, but after application of strain (1%) > again it becomes metal. > I do not know how to apply strain in POSCAR. > Could you please guide me? > > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > >
Re: [Wien] EFG dependence on magnetic field
Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see how B effects on EFG. By the way Without B_ext TOTAL ENERGY IN Ry = -89574.89353469 with B_ext TOTAL ENERGY IN Ry = -89574.89351208 On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard wrote: > Did you check how much the energy is changed if you apply an external > field of 8 T > the Bohr magneton is approximately 58 x 10^-6 eV / T > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo gs...@crimson.ua.edu>> wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if it finds it, > Bext energy is add to Vxc in atomic spheres and in interstitial region [ > http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section > "4.1 LAPW0 package" on page 6)]. > > Secondly could you please clarify to me about "adjusting the "direction of > Bext in terms of lattice vectors" line in case.inorb. ". Any example please > or guidance that how to make it. > > For example, > > y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ > https://en.wikipedia.org/wiki/Trigonometry ] > > Consider a cubic lattice with the "direction of Bext in terms of lattice > vectors" set to: > > 1 0.62487 0 > > Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) > with octave: > > username@computername:~/wiendata/case$ octave > octave:1> a=[1 0 0] > a = >1 0 0 > octave:2> b=[1 0.62487 0] > b = >1.0 0.62487 0.0 > octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) > angle_rad = 0.55851 > octave:4> angle_deg=angle_rad*180/pi > angle_deg = 32.000 > > This gives an angle of 32 degrees with respect to the (100) axis. > > Reference: > http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 > > [cid:part1.02070908.02000808@crimson.ua.edu] > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Si under strain
Dear user I computed Si BS for the structure (scfmbj.struct) attached herewith. When I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group 1_P1). WIth this group calculations does not run every times QTLB error appears and I have done my best to apply each solution for it. Secondly I got structure from wien2k examples. That works fine but when strain is applied then it behaves as a metal. Though this work has been done many times but I can not find my solution. I found VASP study but not wien2k study. In VASP POSCAR is cubic diamond 5.50 0.0.49694327921323430.4969432792132343 0.49694327921323430.0.4969432792132343 0.49694327921323430.49694327921323430. Si 2 Direct 0.8750 0.8750 0.8750 0.1250 0.1250 0.1250 I changed this POSCAR to cif and used for wien2k (structure is attached TEST.struct) , then BS is correct, but after application of strain (1%) again it becomes metal. I do not know how to apply strain in POSCAR. Could you please guide me? Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. TEST.struct Description: Binary data scfmbj.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] EFG dependence on magnetic field
Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see B effects on EFG. Without B_ext By the way with B_ext TOTAL ENERGY IN Ry = -89574.89351208 On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard wrote: > Did you check how much the energy is changed if you apply an external > field of 8 T > the Bohr magneton is approximately 58 x 10^-6 eV / T > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo gs...@crimson.ua.edu>> wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if it finds it, > Bext energy is add to Vxc in atomic spheres and in interstitial region [ > http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section > "4.1 LAPW0 package" on page 6)]. > > Secondly could you please clarify to me about "adjusting the "direction of > Bext in terms of lattice vectors" line in case.inorb. ". Any example please > or guidance that how to make it. > > For example, > > y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ > https://en.wikipedia.org/wiki/Trigonometry ] > > Consider a cubic lattice with the "direction of Bext in terms of lattice > vectors" set to: > > 1 0.62487 0 > > Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) > with octave: > > username@computername:~/wiendata/case$ octave > octave:1> a=[1 0 0] > a = >1 0 0 > octave:2> b=[1 0.62487 0] > b = >1.0 0.62487 0.0 > octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) > angle_rad = 0.55851 > octave:4> angle_deg=angle_rad*180/pi > angle_deg = 32.000 > > This gives an angle of 32 degrees with respect to the (100) axis. > > Reference: > http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 > > [cid:part1.02070908.02000808@crimson.ua.edu] > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] EFG dependence on magnetic field
Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see B effects on EFG. By the way Without B_ext TOTAL ENERGY IN Ry = -89574.89353469 with B_ext TOTAL ENERGY IN Ry = -89574.89351208 On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard wrote: > Did you check how much the energy is changed if you apply an external > field of 8 T > the Bohr magneton is approximately 58 x 10^-6 eV / T > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo gs...@crimson.ua.edu>> wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if it finds it, > Bext energy is add to Vxc in atomic spheres and in interstitial region [ > http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section > "4.1 LAPW0 package" on page 6)]. > > Secondly could you please clarify to me about "adjusting the "direction of > Bext in terms of lattice vectors" line in case.inorb. ". Any example please > or guidance that how to make it. > > For example, > > y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ > https://en.wikipedia.org/wiki/Trigonometry ] > > Consider a cubic lattice with the "direction of Bext in terms of lattice > vectors" set to: > > 1 0.62487 0 > > Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) > with octave: > > username@computername:~/wiendata/case$ octave > octave:1> a=[1 0 0] > a = >1 0 0 > octave:2> b=[1 0.62487 0] > b = >1.0 0.62487 0.0 > octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) > angle_rad = 0.55851 > octave:4> angle_deg=angle_rad*180/pi > angle_deg = 32.000 > > This gives an angle of 32 degrees with respect to the (100) axis. > > Reference: > http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 > > [cid:part1.02070908.02000808@crimson.ua.edu] > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] EFG dependence on magnetic field
Thank you veru much Dear Gavin On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote: > Yes > > On 9/7/2015 1:55 AM, Muhammad Sajjad wrote: > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] EFG dependence on magnetic field
Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 1. 0.62487 0. direction == == case.indm = -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index == On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if it finds it, > Bext energy is add to Vxc in atomic spheres and in interstitial region [ > http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section > "4.1 LAPW0 package" on page 6)]. > > Secondly could you please clarify to me about "adjusting the "direction > of Bext in terms of lattice vectors" line in case.inorb. ". Any example > please or guidance that how to make it. > > > For example, > > y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ > https://en.wikipedia.org/wiki/Trigonometry ] > > Consider a cubic lattice with the "direction of Bext in terms of lattice > vectors" set to: > > 1 0.62487 0 > > Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) > with octave: > > username@computername:~/wiendata/case$ octave > octave:1> a=[1 0 0] > a = >1 0 0 > octave:2> b=[1 0.62487 0] > b = >1.0 0.62487 0.0 > octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) > angle_rad = 0.55851 > octave:4> angle_deg=angle_rad*180/pi > angle_deg = 32.000 > > This gives an angle of 32 degrees with respect to the (100) axis. > > Reference: > http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 > > > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] EFG dependence on magnetic field
Dear Gavin Many thanks for your guidance. Actually my system has magnetic (2) and non-magnetic (3) species. As B_ext. means we are apply magnetic field on the whole system then why do we need to select natorb = 2 ? Secondly could you please clarify to me about "adjusting the "direction of Bext in terms of lattice vectors" line in case.inorb. ". Any example please or guidance that how to make it. On Sat, Sep 5, 2015 at 5:18 PM, Gavin Abo wrote: > See comments below: > > Thank you very much for your prompt response. What I understood is > 1. run init_lapw > 2. add case inorb and case.indm files with format as (I have two > magnetic ions Co) > > == case.inorb = > 3 1 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 0. 0. 1. direction == > == case.indm = -9. Emin cutoff energy > 1 number of atoms for which density matrix is calculated 1 1 2 index of > 1st atom, number of L's, L1 > > 2 1 2 index of 1st atom, number of L's, L1 > > 0 0 r-index, (l,s)index == > > 3. use the command runsp_lapw -p -orb -cc 0.0001 -ec 0.0001 > > Am I right? > > > I think your steps look fine, but your inorb and indm files look > problematic. You have two iatom lines (natorb of 2) in case.inorb, but you > only have natorb set for one iatom. This is likely why you are getting the > error "forrtl: severe (59): list-directed I/O syntax error, unit 5, file > /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb". In case.indm, > you have two "index of x atom" lines, but you have the "number of atoms" > line set to 1 instead of 2. > > It is also noted that the effect of 8 T might be very small [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html > ]. > > > Can we apply B_ext at some angle say 32 degree with [100]? > > > You should be able to by adjusting the "direction of Bext in terms of > lattice vectors" line in case.inorb. > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] I/O syntax error in B_ext calculation
Dear Users I am running scf for Ba2CoSi2O7. simply I run 1. init_lapw 2. applied B_ext of 5T in case.inorb file. 3. run the command line runsp_lapw -p -orb -cc 0.001 -ec 0.001 I came across the following error forrtl: severe (59): list-directed I/O syntax error, unit 5, file /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb Image PCRoutineLineSource orb004A99DD Unknown Unknown Unknown orb004A84E5 Unknown Unknown Unknown orb004557D0 Unknown Unknown Unknown orb0041C5CA Unknown Unknown Unknown orb0041BDC0 Unknown Unknown Unknown orb0043C20B Unknown Unknown Unknown orb00439D5A Unknown Unknown Unknown orb0040D7E0 init_ 193 init.f orb004039F9 MAIN__103 main.f orb0040341C Unknown Unknown Unknown libc.so.6 00398E81ECDD Unknown Unknown Unknown orb00403319 Unknown Unknown Unknown The case.inorb file is 3 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 5. Bext 0. 0. 1.direction I did not run a regular scf before applying B_ext. Is it necessary ?? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] EFG dependence on magnetic field
Dear Gavin Thank you very much for your prompt response. What I understood is 1. run init_lapw 2. add case inorb and case.indm files with format as (I have two magnetic ions Co) == case.inorb = 3 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 0. 0. 1. direction == == case.indm = -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index == 3. use the command runsp_lapw -p -orb -cc 0.0001 -ec 0.0001 Am I right? Can we apply B_ext at some angle say 32 degree with [100]? On Fri, Sep 4, 2015 at 12:27 AM, Gavin Abo wrote: > To apply external magnetic field Bext inside atomic sphere [1-3] and > control its direction, see the section "Input for interaction with Bext > (nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2 > usersguide [4]. > > [1] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01508.html > [2] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html > [3] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html > [4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf > > P.S. The image in your email that I received was broken (missing). > > On 9/3/2015 2:06 PM, Muhammad Sajjad wrote: > >> Dear user >> I am interested to check how electric field gradient behaves when >> external magnetic field is applied. My question is how can we apply >> magnetic field in wien2k? I remember in soc calculation my choose some >> magnetisation direction in case.inrob file. Is it magnetic field or what? >> Can we apply magnetic field at some angle say H is making an angle of 32 >> degree with (100) axis as showmen below? >> >> Thank you >> M. Sajjad >> KAUST, KSA. >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] EFG dependence on magnetic field
Dear user I am interested to check how electric field gradient behaves when external magnetic field is applied. My question is how can we apply magnetic field in wien2k? I remember in soc calculation my choose some magnetisation direction in case.inrob file. Is it magnetic field or what? Can we apply magnetic field at some angle say H is making an angle of 32 degree with (100) axis as showmen below? Thank you M. Sajjad KAUST, KSA. -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] SOC and U calculation
e > with previous broyd files and possibly crash the calculation. > > and if someone wants to use GGA+U then simply it is required to run simple > SCF by GGA and then apply U or any other method? > > > Yes, you can simply run the SCF with GGA selected in case.in0 and then > apply U. For example, you could probably even do that between steps 1 and > 2: > > 1a. save -d LDAwithoutSO > 1b. Select GGA in case.in0 > 1c. runsp_lapw > 1d. save -d GGAwithoutSO > 1e. Create .inorb and .indm > 1f. runsp_lapw -orb > 1g. save -d GGAUwithoutSO > 1h. Select LDA in case.in0 > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] SOC and U calculation
Dear users I am intended to perform FM+U+SOC calculation for Ca2CoSiO7. The step that I understood to perform for such calculations are: 1. run simple SCF with LDA using spin polarized calculations 2. save and run initso_lapw it asks about magnetization direction, Emax value, add RLO for NONE/ ALL/ CHOOSE elements, spin-polarized case, selection of new structure for SO, Number of kpoints. 3. Import .inorb and .indm from SRC_templates for LDA+U calculation and edit them by requirement. 4. Finally use command runsp_lapw -p -so -orb -cc 0.0001 -ec 0.0001 -NI. My queries are: a. Is it the right approach for the mentioned calculation? b. In second step, can we change magnetization direction? how much Emax should be increased (default value is 5 Ry)? Which option is correct for adding RLO? do we need to increase kpoints (before it was 200 for simple scf)? c. Is there any way (like in mBJ we run init_mbj_lapw that imports inm_vresp files and makes changes) to import .inorb and .indm file by command line? d. Is the final command correct? and if someone wants to use GGA+U then simply it is required to run simple SCF by GGA and then apply U or any other method? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fixing of layers in relaxation + and Surface reconsrtuction
Dear User How to fix an layer in wien2k during relaxation? In many cases I read the we fixed bottom but allowed the top layer to be relaxed, although it is not very much recommended when we talk about isolated surface, but I guess we can fix the middle layer and allow the top and bottom layers to be relaxed. Other query is the after Si (100) reconstruction one of the two dangling bonds for each Si is left at the surface. Why we do not need to add H (though we called this a stable surface but why?) ? Will it not add metallic behavior? Last one: Is it right that for reconstruction we need to perturb positions of surface Si a few times and the to required to run relaxation? Suppose unperturbed positions for surface two Si (in p(2*1) phase) are (0.960004, 0.960004, 15.7517) and (4.80002, 0.960004, 15.7517) then how much perturbation is necessary and should it be in all direction (x, y , z)? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Reconstructed Si 100 surface
Thank you very much Fecher and Michael. On Mon, Jul 27, 2015 at 12:11 PM, Michael Sluydts wrote: > It is recommended to make both your slab surfaces identical where > possible. The p21, p22 and p24 refer to the type of supercell used to > represent the surface. Since you are using a periodic model you are > imposing a strong symmetry on the surface, not all reconstructions can be > made within your unit cell, indeed for your dimer you will need a 2x1 > expansion, i.e. two cells next to eachother along the a axis. The symbols > (and possible angles) represent the shape and rotation of the resulting > cell (in this case p=primitive, c=centered). > > You can find more info in for instance: > Introduction to Solid State Physics - Kittel - about the description of > cells > and > Density Functional Theory: A Practical Introduction - Sholl and Steckel - > for the basics of how to model surfaces > > Muhammad Sajjad schreef op 27/07/2015 om 10:51: > > Dear Delamora and Michael > Many thanks for informative suggestions. > I am intended to study electronic properties of Si (100) of thickness 1 > nm. I am asked to introduce dimers instead of using H. But my question is > "one surface of the Si 100 must be passivated by hydrogen or not?"Like If > ones introduce dimer on the top (maximum Z) then bottom (minimum Z) must be > passivated or not? Can we introduce dimers on both surfaces (top & bottom). > I am reading the paper ( http://pubs.acs.org/doi/pdf/10.1021/jp509095t ). > What does it means P21, P22, P24 reconstructions? > > Many thanks > > > On Sun, Jul 26, 2015 at 10:51 PM, Michael Sluydts < > michael.sluy...@ugent.be> wrote: > >> Muhammad, >> >> When you move the two Si atoms with the dangling bond towards eachother >> you will create a dimer on the surface, no extra passivation by H atoms is >> needed, just ensure you make your slab symmetric where possible. If you >> google Si recontructions you should find very exact geometrical information >> since this has been done many times before. >> >> Best regards, >> >> Michael Sluydts >> >> Muhammad Sajjad schreef op 26/07/2015 om 17:59: >> >> Thank you Pablo >> But I am required to connect two Si atoms at the surface to reduce one >> dangling bond and then put H or may be H is not needed if both of the >> dangling bonds have possibility of omitting. I am reading the paper but >> could not understand although Fig. 2 is looking easy to understand. WHat is >> 2*1 or 2*2 or 2*4 ? are the super-cells like 2*1*1 or 2*2*1 etc. >> >> >> On Sun, Jul 26, 2015 at 6:22 PM, delamora wrote: >> >>> This is the same that I simplified and symmetized. If you are going to >>> add H then you need set the space group as P1 (#1) so the H can move freely >>> and not in a symmetrical path. >>> >>> Now, if you use my proposed structure then you can put inversion (SG >>> P-1, #2) and add two H, one on each surface, but in a symmetric way. >>> >>> Other thing, maybe my proposed structure is too small and your structure >>> is ok, but I would symmetrize as I explained in an earlier message. >>> >>>Pablo >>> -- >>> *De:* wien-boun...@zeus.theochem.tuwien.ac.at < >>> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad < >>> sajja...@gmail.com> >>> *Enviado:* domingo, 26 de julio de 2015 04:44 a. m. >>> *Para:* wien >>> *Asunto:* [Wien] Reconstructed Si 100 surface >>> >>>Dear Users >>> Kindly guide me how to reconstruct Si 100 layer? The Si 100 structure >>> is attached here with. It has two dangling bonds on both surfaces (Top and >>> Bottom). My intension is to keep one dangling bond on the top and bottom >>> surfaces that will be saturated by H addition. >>> -- >>> Kind Regards >>> Muhammad Sajjad >>> Post Doctoral Fellow >>> KAUST, KSA. >>> >>> ___ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> >> ___ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac
Re: [Wien] Reconstructed Si 100 surface
Dear Delamora and Michael Many thanks for informative suggestions. I am intended to study electronic properties of Si (100) of thickness 1 nm. I am asked to introduce dimers instead of using H. But my question is "one surface of the Si 100 must be passivated by hydrogen or not?"Like If ones introduce dimer on the top (maximum Z) then bottom (minimum Z) must be passivated or not? Can we introduce dimers on both surfaces (top & bottom). I am reading the paper ( http://pubs.acs.org/doi/pdf/10.1021/jp509095t ). What does it means P21, P22, P24 reconstructions? Many thanks On Sun, Jul 26, 2015 at 10:51 PM, Michael Sluydts wrote: > Muhammad, > > When you move the two Si atoms with the dangling bond towards eachother > you will create a dimer on the surface, no extra passivation by H atoms is > needed, just ensure you make your slab symmetric where possible. If you > google Si recontructions you should find very exact geometrical information > since this has been done many times before. > > Best regards, > > Michael Sluydts > > Muhammad Sajjad schreef op 26/07/2015 om 17:59: > > Thank you Pablo > But I am required to connect two Si atoms at the surface to reduce one > dangling bond and then put H or may be H is not needed if both of the > dangling bonds have possibility of omitting. I am reading the paper but > could not understand although Fig. 2 is looking easy to understand. WHat is > 2*1 or 2*2 or 2*4 ? are the super-cells like 2*1*1 or 2*2*1 etc. > > > On Sun, Jul 26, 2015 at 6:22 PM, delamora wrote: > >> This is the same that I simplified and symmetized. If you are going to >> add H then you need set the space group as P1 (#1) so the H can move freely >> and not in a symmetrical path. >> >> Now, if you use my proposed structure then you can put inversion (SG P-1, >> #2) and add two H, one on each surface, but in a symmetric way. >> >> Other thing, maybe my proposed structure is too small and your structure >> is ok, but I would symmetrize as I explained in an earlier message. >> >> Pablo >> -- >> *De:* wien-boun...@zeus.theochem.tuwien.ac.at < >> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad < >> sajja...@gmail.com> >> *Enviado:* domingo, 26 de julio de 2015 04:44 a. m. >> *Para:* wien >> *Asunto:* [Wien] Reconstructed Si 100 surface >> >>Dear Users >> Kindly guide me how to reconstruct Si 100 layer? The Si 100 structure is >> attached here with. It has two dangling bonds on both surfaces (Top and >> Bottom). My intension is to keep one dangling bond on the top and bottom >> surfaces that will be saturated by H addition. >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> >> _______ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > ir. Michael Sluydts > Center for Molecular Modeling > Ghent University > Technologiepark 903 > 9052 Zwijnaarde, Belgium > tel. +32 (0)9 264 66 19https://molmod.ugent.be > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Reconstructed Si 100 surface
Thank you Pablo But I am required to connect two Si atoms at the surface to reduce one dangling bond and then put H or may be H is not needed if both of the dangling bonds have possibility of omitting. I am reading the paper but could not understand although Fig. 2 is looking easy to understand. WHat is 2*1 or 2*2 or 2*4 ? are the super-cells like 2*1*1 or 2*2*1 etc. On Sun, Jul 26, 2015 at 6:22 PM, delamora wrote: > This is the same that I simplified and symmetized. If you are going to > add H then you need set the space group as P1 (#1) so the H can move freely > and not in a symmetrical path. > > Now, if you use my proposed structure then you can put inversion (SG P-1, > #2) and add two H, one on each surface, but in a symmetric way. > > Other thing, maybe my proposed structure is too small and your structure > is ok, but I would symmetrize as I explained in an earlier message. > >Pablo > -- > *De:* wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad < > sajja...@gmail.com> > *Enviado:* domingo, 26 de julio de 2015 04:44 a. m. > *Para:* wien > *Asunto:* [Wien] Reconstructed Si 100 surface > > Dear Users > Kindly guide me how to reconstruct Si 100 layer? The Si 100 structure is > attached here with. It has two dangling bonds on both surfaces (Top and > Bottom). My intension is to keep one dangling bond on the top and bottom > surfaces that will be saturated by H addition. > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Reconstructed Si 100 surface
Dear Users Kindly guide me how to reconstruct Si 100 layer? The Si 100 structure is attached here with. It has two dangling bonds on both surfaces (Top and Bottom). My intension is to keep one dangling bond on the top and bottom surfaces that will be saturated by H addition. -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. SIopt.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Metallic Behavior of Si 100 layer
Many thanks Delamora for sending the structure. @ Prof. L. Marks My intention is to study electronic band structure of Si (100), say thickness is 0.384 nm, by varying the strain. I am adding H on the top and bottom to saturate the bonds otherwise free electrons will make Si (100) metallic. I guess the received structures will work fine with my problem. Am I right? True Regards On Mon, Jul 20, 2015 at 5:14 PM, Laurence Marks wrote: > This discussion appears to be useful, and hopefully the structures people > are sending will help. > > That said, there is one deeper issue with this thread. If the intent is to > calculate a thin hydrogen terminated silicon layer for which there is > experimental data then the model(s) are reasonable. It is also relevant if > the idea is to learn about surface calculations. > > However, if the intent is to model a hydrogen terminated Si (001) surface > it is extremely unlikely that any of the models are relevant. > > --- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Jul 20, 2015 08:54, "delamora" wrote: > >> Here I send a possible structure, but it needs optimization. >> >> >> Pablo de la Mora >> >> >> ------ >> *De:* wien-boun...@zeus.theochem.tuwien.ac.at < >> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad < >> sajja...@gmail.com> >> *Enviado:* lunes, 20 de julio de 2015 04:22 a. m. >> >> *Para:* A Mailing list for WIEN2k users >> *Asunto:* Re: [Wien] Metallic Behavior of Si 100 layer >> >> Dear Delamore and Oleg >> Thank you very much for your kind suggestions. >> >> @Delamore: The attached structure is in fine symmetry and I am trying >> this for further calculations and will update once done with the >> calculations. >> >> @Oleg: I understood your point. Dangling bonds and less than required >> Si-Si distance are prominent reason of sending the Si 100 in metallic >> category. Could you please guide me how to add second H atom at the surface >> with Si? If possible please add the structure your made. >> >> True Regards >> M. Sajjad >> KAUST, KSA. >> >> >> On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel wrote: >> >>> In addition to that: The surface is truncated in a way that each Si has >>> *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed >>> to passivate dangling bonds. I enclosed a sketch (I hope it will come >>> through) where the proposed changes are shown for one Si atom. Note that >>> the H-atoms are oriented to keep tetrahedral coordination of Si. >>> >>> I hope it will help >>> Oleg >>> >>> >> On Jul 19, 2015, at 3:00 PM, delamora wrote: >>> >> >>> >> Sorry, I wanted to say "symmetrize" >>> >> >>> >> >>> >> De: wien-boun...@zeus.theochem.tuwien.ac.at < >>> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora < >>> delam...@unam.mx> >>> >> Enviado: domingo, 19 de julio de 2015 02:56 p. m. >>> >> Para: A Mailing list for WIEN2k users >>> >> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer >>> >> >>> >> If you systematize your system you will have a much simpler problem; >>> >> Here in the SiH100.struct I moved the central plane to 0 0 1/2, then >>> I averaged the positions of the atoms above the plane and the equivalent >>> atom below this plane. >>> >> After this "sgroup" changed the structure to a simpler and more >>> symmetric one. >>> >> >>> >> Now, here you have 4 Si layers, maybe you can grow the thickness of >>> your system. >>> >> >>> >> Pablo >>> >> >>> >> >>> >> De: wien-boun...@zeus.theochem.tuwien.ac.at < >>> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad < >>> sajja...@gmail.com> >>> >> Enviado: domingo, 19 de julio de 2015 06:16 a. m. >>> >> Para: A Mailing list for WIEN2k users >>> >> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer
Re: [Wien] Metallic Behavior of Si 100 layer
Dear Delamore and Oleg Thank you very much for your kind suggestions. @Delamore: The attached structure is in fine symmetry and I am trying this for further calculations and will update once done with the calculations. @Oleg: I understood your point. Dangling bonds and less than required Si-Si distance are prominent reason of sending the Si 100 in metallic category. Could you please guide me how to add second H atom at the surface with Si? If possible please add the structure your made. True Regards M. Sajjad KAUST, KSA. On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel wrote: > In addition to that: The surface is truncated in a way that each Si has > *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed > to passivate dangling bonds. I enclosed a sketch (I hope it will come > through) where the proposed changes are shown for one Si atom. Note that > the H-atoms are oriented to keep tetrahedral coordination of Si. > > I hope it will help > Oleg > > >> On Jul 19, 2015, at 3:00 PM, delamora wrote: > >> > >> Sorry, I wanted to say "symmetrize" > >> > >> > >> De: wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora < > delam...@unam.mx> > >> Enviado: domingo, 19 de julio de 2015 02:56 p. m. > >> Para: A Mailing list for WIEN2k users > >> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer > >> > >> If you systematize your system you will have a much simpler problem; > >> Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I > averaged the positions of the atoms above the plane and the equivalent atom > below this plane. > >> After this "sgroup" changed the structure to a simpler and more > symmetric one. > >> > >> Now, here you have 4 Si layers, maybe you can grow the thickness of > your system. > >> > >> Pablo > >> > >> > >> De: wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad < > sajja...@gmail.com> > >> Enviado: domingo, 19 de julio de 2015 06:16 a. m. > >> Para: A Mailing list for WIEN2k users > >> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer > >> > >> Thank you Oleg, the structure file is attached herewith. > >> > >> On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel > wrote: > >> Including the structure file would be helpful. > >> Oleg > >> On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" wrote: > >> Dear User > >> After relaxation, the Si 100 layer saturated with H is behaving like a > metal. I am unable to find its reason or some wrong approach followed in my > calculations. Could you please guide me? > >> > >> Many thanks > >> Muhammad Sajjad > >> > >> > >> ___ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> > >> > >> ___ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> > >> > >> > >> > >> -- > >> Kind Regards > >> Muhammad Sajjad > >> Post Doctoral Fellow > >> KAUST, KSA. > >> ___ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Metallic Behavior of Si 100 layer
Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel wrote: > Including the structure file would be helpful. > > Oleg > On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" wrote: > >> Dear User >> After relaxation, the Si 100 layer saturated with H is behaving like a >> metal. I am unable to find its reason or some wrong approach followed in my >> calculations. Could you please guide me? >> >> Many thanks >> Muhammad Sajjad >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. SiH100.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Metallic Behavior of Si 100 layer
Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] core leakage problem
Dear L. Dobysheva Thank you for your suggestions. I have over come the problem. The forces have reached around 1 mRy/**. Now the issue is the Si 100 layer saturated with H but the system is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. On Tue, Jul 14, 2015 at 12:09 PM, Lyudmila Dobysheva wrote: > On 14.07.2015 10:29, Muhammad Sajjad wrote: > >> I used second method according to my understanding. After structure >> generation and init_lapw, applied the switch *MSEC1a in case.inm* and >> > > The userguide says that after init lapw you should make > "run lapw -fc 1 [another runXX script or additional options are of course > also possible]" > > then run the calculations using *run_lapw -fc 0.5 -ec 0.0001 -cc >> 0.001 80* >> > > I don't know what is 80 here. > > But the calculations are not proceeding and what I found > >> from*case.dayfile* is >> Calculating 2relax in /home/sajjadm/sajjad/flexibleSi/silayer/2relax >> on kw12165 with PID 9457 >> using WIEN2k_14.2 (Release 15/10/2014) in >> /opt/share/WIEN2K/v14.2-ifort-11.1.075.app >> 2relax.inM and .minrestart have been created by pairhess >> >>> lapw1 -p -c(21:44:23) starting parallel lapw1 at Mon Jul 13 >>> 21:44:23 AST 2015 >>> >> -> starting parallel LAPW1 jobs at Mon Jul 13 21:44:23 AST 2015 >> running LAPW1 in parallel mode (using .machines) >> 5 number_of_parallel_jobs >> [1] 14781 >> [2] 14797 >> [3] 14813 >> [4] 14829 >> [5] 14845 >> In terminal, top command is not showing 5 processors running lapw1 but >> before it was going on. >> > > I am afraid nobody is able to find the reason with this info. Maybe this > is an occasional system crash or something else. Try and find it. > > Please clarify that how to use* the shell script min lapw, together with >> the program mini*?I mean which* command* do I need to run? >> > > As far as I understand you, this is "a first method", while you used "a > second one"? > Userguide: "When using the second method we recommend you read carefully > $WIEN-ROOT/SRC mixer/README 5.2.pdf". > > Section 5.3.2 Minimization of internal parameters describes the first > method. > > > Best wishes > Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 432045(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > ------ > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] core leakage problem
Thank you Lyudmila I used second method according to my understanding. After structure generation and init_lapw, applied the switch *MSEC1a in case.inm* and then run the calculations using *run_lapw -fc 0.5 -ec 0.0001 -cc* *0.001 80*. But the calculations are not proceeding and what I found from* case.dayfile* is Calculating 2relax in /home/sajjadm/sajjad/flexibleSi/silayer/2relax on kw12165 with PID 9457 using WIEN2k_14.2 (Release 15/10/2014) in /opt/share/WIEN2K/v14.2-ifort-11.1.075.app 2relax.inM and .minrestart have been created by pairhess start (Mon Jul 13 21:42:55 AST 2015) with lapw0 (80/999 to go) cycle 1 (Mon Jul 13 21:42:55 AST 2015) (80/999 to go) > lapw0 -p(21:42:55) starting parallel lapw0 at Mon Jul 13 21:42:55 AST > 2015 .machine0 : processors running lapw0 in single mode 87.6u 0.8s 1:28.65 99.7% 0+0k 0+73920io 0pf+0w > lapw1 -p -c (21:44:23) starting parallel lapw1 at Mon Jul 13 > 21:44:23 AST 2015 -> starting parallel LAPW1 jobs at Mon Jul 13 21:44:23 AST 2015 running LAPW1 in parallel mode (using .machines) 5 number_of_parallel_jobs [1] 14781 [2] 14797 [3] 14813 [4] 14829 [5] 14845 In terminal, top command is not showing 5 processors running lapw1 but before it was going on. Please clarify that how to use* the shell script min lapw, together with the program mini*?I mean which* command* do I need to run? Thank you very much. On Mon, Jul 13, 2015 at 2:23 PM, Lyudmila Dobysheva wrote: > On 13.07.2015 14:51, Muhammad Sajjad wrote: > >> I used the command run_lapw -p -I -i 60 -fc 1. DO I need to >> > > With this command you found a self-consistent solution of a density > functional problem with a certain accuracy - forces accuracy is equal 1. > As you can see the forces in your system are large: > :FOR001: 1.ATOM 60.004776 -0.02 -0.03 60.004776 > total forces > :FOR002: 2.ATOM 33.431081 -0.03 0.03 33.431081 > total forces > > And you should make relaxation of atoms. > So, read in userguide about two ways to do this. > 5.3.2 Minimization of internal parameters > > Best wishes > Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 432045(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > -- > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] core leakage problem
Thank you Prof. L. Marks As I am not expert in using Wine2k, please suggest me the change, For me I can just change convergence criteria like 0.5 instead of 1. On Mon, Jul 13, 2015 at 1:10 PM, Laurence Marks wrote: > Yes. Please think. > > --- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Jul 13, 2015 03:50, "Muhammad Sajjad" wrote: > >> I used the command run_lapw -p -I -i 60 -fc 1. DO I need to change it ? >> >> On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks < >> l-ma...@northwestern.edu> wrote: >> >>> No. >>> On Jul 13, 2015 4:37 PM, "Muhammad Sajjad" wrote: >>> >>>> Thank you professor L.Marks >>>> I followed your first two points and ran calculation. I did not fix >>>> the center of slab but relax the whole structure and the minimized forces >>>> are >>>> :FOR001: 1.ATOM 60.004776 -0.02 -0.03 >>>> 60.004776 total forces >>>> :FOR002: 2.ATOM 33.431081 -0.03 0.03 >>>> 33.431081 total forces >>>> :FOR003: 3.ATOM 33.431078 0.03 -0.03 >>>> 33.431078 total forces >>>> :FOR004: 4.ATOM 60.004776 0.03 0.03 >>>> 60.004776 total forces >>>> :FOR005: 5.ATOM 33.434049 0.02 0.01 >>>> -33.434049 total forces >>>> :FOR006: 6.ATOM 60.056705 0.01 -0.01 >>>> -60.056705 total forces >>>> :FOR007: 7.ATOM 60.056708 -0.01 0.00 >>>> -60.056708 total forces >>>> :FOR008: 8.ATOM 33.434051 -0.02 -0.01 >>>> -33.434051 total forces >>>> :FOR009: 9.ATOM 32.291125 0.00 0.00 >>>> -32.291125 total forces >>>> :FOR010: 10.ATOM 32.291121 0.00 0.00 >>>> -32.291121 total forces >>>> :FOR011: 11.ATOM 32.312836 0.00 0.00 >>>> 32.312836 total forces >>>> :FOR012: 12.ATOM 32.312836 0.00 0.00 >>>> 32.312836 total forces >>>> >>>> Is this calculation reliable? >>>> >>>> On Sun, Jul 12, 2015 at 4:33 PM, Laurence Marks < >>>> l-ma...@northwestern.edu> wrote: >>>> >>>>> A few points: >>>>> >>>>> a) Your Si-H distance is too small, it should be about 1.45 >>>>> Angstroms and you have 1.0 Angstroms. With a better value most of your >>>>> problems will probably go away. >>>>> >>>>> b) To do a surface calculation you must use the DFT equilibrium >>>>> lattice parameters, not the bulk ones. If you do not the results will be >>>>> wrong. >>>>> >>>>> c) For a surface calculation you need the distance between the two >>>>> surfaces across the vacuum gap to be equal to or smaller than the distance >>>>> between the two surfaces across the crystal. I personally prefer to make >>>>> the bulk material twice as wide as the vacuum gap, so the atomic >>>>> relaxations at the center of the crystal are as small as possible. (Some >>>>> people will fix the center of the slab, but I think that is bad physics.) >>>>> Your bulk crystal is way too small. >>>>> >>>>> On Sun, Jul 12, 2015 at 7:27 AM, Muhammad Sajjad >>>>> wrote: >>>>> >>>>>> Dear All >>>>>> I am performing structural relaxation for Si (100) with H at its top >>>>>> and bottom (structure is attached, vacuum is 12 A). I have inspect the >>>>>> mailing list in detail (like >>>>>> http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND >>>>>> http://www.mail-archive.com/search?q=core+leakage&l=wien%40zeus.theochem.tuwien.ac.at) >>>>>> and have resolved the issue by selecting SE -12, but the calculation hang >>>>>> out after LAPW0. Inspection of lapw1_1.error message is "Error in LAPW1". >>>>>> Please suggest me the possible solution. >>>&g
Re: [Wien] core leakage problem
I used the command run_lapw -p -I -i 60 -fc 1. DO I need to change it ? On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks wrote: > No. > On Jul 13, 2015 4:37 PM, "Muhammad Sajjad" wrote: > >> Thank you professor L.Marks >> I followed your first two points and ran calculation. I did not fix the >> center of slab but relax the whole structure and the minimized forces are >> :FOR001: 1.ATOM 60.004776 -0.02 -0.03 >> 60.004776 total forces >> :FOR002: 2.ATOM 33.431081 -0.03 0.03 >> 33.431081 total forces >> :FOR003: 3.ATOM 33.431078 0.03 -0.03 >> 33.431078 total forces >> :FOR004: 4.ATOM 60.004776 0.03 0.03 >> 60.004776 total forces >> :FOR005: 5.ATOM 33.434049 0.02 0.01 >> -33.434049 total forces >> :FOR006: 6.ATOM 60.056705 0.01 -0.01 >> -60.056705 total forces >> :FOR007: 7.ATOM 60.056708 -0.01 0.00 >> -60.056708 total forces >> :FOR008: 8.ATOM 33.434051 -0.02 -0.01 >> -33.434051 total forces >> :FOR009: 9.ATOM 32.291125 0.00 0.00 >> -32.291125 total forces >> :FOR010: 10.ATOM 32.291121 0.00 0.00 >> -32.291121 total forces >> :FOR011: 11.ATOM 32.312836 0.00 0.00 >> 32.312836 total forces >> :FOR012: 12.ATOM 32.312836 0.00 0.00 >> 32.312836 total forces >> >> Is this calculation reliable? >> >> On Sun, Jul 12, 2015 at 4:33 PM, Laurence Marks > > wrote: >> >>> A few points: >>> >>> a) Your Si-H distance is too small, it should be about 1.45 Angstroms >>> and you have 1.0 Angstroms. With a better value most of your problems will >>> probably go away. >>> >>> b) To do a surface calculation you must use the DFT equilibrium >>> lattice parameters, not the bulk ones. If you do not the results will be >>> wrong. >>> >>> c) For a surface calculation you need the distance between the two >>> surfaces across the vacuum gap to be equal to or smaller than the distance >>> between the two surfaces across the crystal. I personally prefer to make >>> the bulk material twice as wide as the vacuum gap, so the atomic >>> relaxations at the center of the crystal are as small as possible. (Some >>> people will fix the center of the slab, but I think that is bad physics.) >>> Your bulk crystal is way too small. >>> >>> On Sun, Jul 12, 2015 at 7:27 AM, Muhammad Sajjad >>> wrote: >>> >>>> Dear All >>>> I am performing structural relaxation for Si (100) with H at its top >>>> and bottom (structure is attached, vacuum is 12 A). I have inspect the >>>> mailing list in detail (like >>>> http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND >>>> http://www.mail-archive.com/search?q=core+leakage&l=wien%40zeus.theochem.tuwien.ac.at) >>>> and have resolved the issue by selecting SE -12, but the calculation hang >>>> out after LAPW0. Inspection of lapw1_1.error message is "Error in LAPW1". >>>> Please suggest me the possible solution. >>>> >>>> One more thing I found in the list " >>>> >>>> If >>>> you have core leakage, inspect in case.outputst whether you can take >>>> some high-lying core states as valence states instead >>>> >>>> " >>>> Is it possible to make it manually with same SE ? or simple done by >>>> lowering down SE as I did? >>>> >>>> Many thanks >>>> >>>> >>> >>> >>> -- >>> Professor Laurence Marks >>> Department of Materials Science and Engineering >>> Northwestern University >>> www.numis.northwestern.edu >>> Corrosion in 4D: MURI4D.numis.northwestern.edu >>> Co-Editor, Acta Cryst A >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought" >>> Albert Szent-Gyorgi >>> >>> ___ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] core leakage problem
Thank you professor L.Marks I followed your first two points and ran calculation. I did not fix the center of slab but relax the whole structure and the minimized forces are :FOR001: 1.ATOM 60.004776 -0.02 -0.03 60.004776 total forces :FOR002: 2.ATOM 33.431081 -0.03 0.03 33.431081 total forces :FOR003: 3.ATOM 33.431078 0.03 -0.03 33.431078 total forces :FOR004: 4.ATOM 60.004776 0.03 0.03 60.004776 total forces :FOR005: 5.ATOM 33.434049 0.02 0.01 -33.434049 total forces :FOR006: 6.ATOM 60.056705 0.01 -0.01 -60.056705 total forces :FOR007: 7.ATOM 60.056708 -0.01 0.00 -60.056708 total forces :FOR008: 8.ATOM 33.434051 -0.02 -0.01 -33.434051 total forces :FOR009: 9.ATOM 32.291125 0.00 0.00 -32.291125 total forces :FOR010: 10.ATOM 32.291121 0.00 0.00 -32.291121 total forces :FOR011: 11.ATOM 32.312836 0.00 0.00 32.312836 total forces :FOR012: 12.ATOM 32.312836 0.00 0.00 32.312836 total forces Is this calculation reliable? On Sun, Jul 12, 2015 at 4:33 PM, Laurence Marks wrote: > A few points: > > a) Your Si-H distance is too small, it should be about 1.45 Angstroms and > you have 1.0 Angstroms. With a better value most of your problems will > probably go away. > > b) To do a surface calculation you must use the DFT equilibrium lattice > parameters, not the bulk ones. If you do not the results will be wrong. > > c) For a surface calculation you need the distance between the two > surfaces across the vacuum gap to be equal to or smaller than the distance > between the two surfaces across the crystal. I personally prefer to make > the bulk material twice as wide as the vacuum gap, so the atomic > relaxations at the center of the crystal are as small as possible. (Some > people will fix the center of the slab, but I think that is bad physics.) > Your bulk crystal is way too small. > > On Sun, Jul 12, 2015 at 7:27 AM, Muhammad Sajjad > wrote: > >> Dear All >> I am performing structural relaxation for Si (100) with H at its top and >> bottom (structure is attached, vacuum is 12 A). I have inspect the mailing >> list in detail (like >> http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND >> http://www.mail-archive.com/search?q=core+leakage&l=wien%40zeus.theochem.tuwien.ac.at) >> and have resolved the issue by selecting SE -12, but the calculation hang >> out after LAPW0. Inspection of lapw1_1.error message is "Error in LAPW1". >> Please suggest me the possible solution. >> >> One more thing I found in the list " >> >> If >> you have core leakage, inspect in case.outputst whether you can take >> some high-lying core states as valence states instead >> >> " >> Is it possible to make it manually with same SE ? or simple done by >> lowering down SE as I did? >> >> Many thanks >> >> > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] core leakage problem
Dear All I am performing structural relaxation for Si (100) with H at its top and bottom (structure is attached, vacuum is 12 A). I have inspect the mailing list in detail (like http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND http://www.mail-archive.com/search?q=core+leakage&l=wien%40zeus.theochem.tuwien.ac.at) and have resolved the issue by selecting SE -12, but the calculation hang out after LAPW0. Inspection of lapw1_1.error message is "Error in LAPW1". Please suggest me the possible solution. One more thing I found in the list " If you have core leakage, inspect in case.outputst whether you can take some high-lying core states as valence states instead " Is it possible to make it manually with same SE ? or simple done by lowering down SE as I did? Many thanks Sicopy.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Change in Si structure
Dear Users I uploaded cif file (attached herewith) in Wine2k 14 and after initialization it changes (attached in .struct formate) completely. What will be reason behind it? I have followed the post https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02749.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. si227.cif Description: CIF chemical test opt12.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fwd: EFG and MM
Dear Users
Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in
some file? I found VZZ001 is printed in case.scf file like
:VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5
I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf
but facing some problems to understand it very well.
M. Sajjad
On Thu, Jul 2, 2015 at 4:40 PM, wrote:
> The last value of :EFG001, :EFG002, etc. in case.scf is the one from the
> last iteration, thus this is this value that you have to consider.
> The EFG is a quantity assigned to a particular nucleus and there is
> no total EFG defined for the unit cell. The EFG can be negative or
> positive. Maybe you should read more literature on EFG, e.g.,
> http://www.wien2k.at/reg_user/faq/efg2.pdf
>
> On Thu, 2 Jul 2015, Muhammad Sajjad wrote:
>
> Dear Tran
>> I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V /
>> m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of
>> EFG that is
>> 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged after 25
>> cycles and for each atom 25 values of EFG printed. Am I right?
>>
>> M. Sajjad
>>
>> On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad
>> wrote:
>> Dear TranMany thanks for your prompt reply. I have completely
>> understood how to compute MM.
>>
>>
>> About EFG:
>> I guess we can not write total EFG for the whole system, I mean
>> only one value of EFG ? Am I right, as it is a related to every nucleus
>> behavior
>> against external EF?
>> I used the functional WCGGA. How can we select the EFG value for each
>> nucleus if it is repeating as in my case like
>>
>> :EFG001:Co1EFG =11.74814 *10**21 V
>> / m**2
>> :EFG001:Co1EFG =11.74810 *10**21 V
>> / m**2
>> :EFG002:Co2EFG =11.74791 *10**21 V
>> / m**2
>> :EFG002:Co2EFG =11.74777 *10**21 V
>> / m**2
>> :EFG003:Ba1EFG = -15.19830 *10**21 V
>> / m**2
>> :EFG003:Ba1EFG = -15.19828 *10**21 V
>> / m**2
>> Why are the values of EFG for Ba negative? I have run calculation for EFG
>> of In using LDA and the out put is again repeating as
>>
>> :EFG001:EFG =-0.00432 *10**21 V /
>> m**2
>> :EFG001:EFG = 0.13141 *10**21 V /
>> m**2
>> :EFG001:EFG = 0.47071 *10**21 V /
>> m**2
>> :EFG001:EFG = 2.66825 *10**21 V /
>> m**2
>> :EFG001:EFG = 3.74518 *10**21 V /
>> m**2
>> :EFG001:EFG = 3.75462 *10**21 V /
>> m**2
>> :EFG001:EFG = 3.73242 *10**21 V /
>> m**2
>>
>> True Regards
>>
>>
>> On Wed, Jul 1, 2015 at 3:52 PM, wrote:
>> Hi,
>>
>> :EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus
>> with index 1, 2, etc. as listed in case.struct (the integer next to
>> "ATOM").
>> I can see that the EFG is printed twice for each atom, which is
>> the case when lapw0 is run twice per iterations like for hybrid
>> functionals. Maybe you are running hybrid functionals?
>>
>> :MMIn is the spin magnetic moment inside the sphere surrounding
>> nucleus
>> with index n. :MMTOT is equal to
>>
>> :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT
>>
>> where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)
>>
>> F. Tran
>>
>> On Wed, 1 Jul 2015, Muhammad Sajjad wrote:
>>
>> Dear Users
>> I am supposed to compute Electric field gradient and Magnetic
>> moment for Ba2CoSi2O7. The spin quantum numbers for Ba and Co are
>> 3/2 and 7/2 both definitely >
>> 1. SO their nuclear quadrupole will interact with EFG. I run
>> the calculations as suggest in UG for In. After using the command
>> grep :EFG *.scf I got many values
>> (given below). It is confusing which value should be
>> selected and for which atom Ba or Co.
>>
>> :EFG001:EFG =11.74814
>> *10**21 V / m**2
>> :EFG001:
Re: [Wien] EFG and MM
Dear Users
Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in
some file? I found VZZ001 is printed in case.scf file like
:VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5
I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf
but facing some problems to understand it very well.
M. Sajjad
On Thu, Jul 2, 2015 at 4:40 PM, wrote:
> The last value of :EFG001, :EFG002, etc. in case.scf is the one from the
> last iteration, thus this is this value that you have to consider.
> The EFG is a quantity assigned to a particular nucleus and there is
> no total EFG defined for the unit cell. The EFG can be negative or
> positive. Maybe you should read more literature on EFG, e.g.,
> http://www.wien2k.at/reg_user/faq/efg2.pdf
>
> On Thu, 2 Jul 2015, Muhammad Sajjad wrote:
>
> Dear Tran
>> I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V /
>> m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of
>> EFG that is
>> 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged after 25
>> cycles and for each atom 25 values of EFG printed. Am I right?
>>
>> M. Sajjad
>>
>> On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad
>> wrote:
>> Dear TranMany thanks for your prompt reply. I have completely
>> understood how to compute MM.
>>
>>
>> About EFG:
>> I guess we can not write total EFG for the whole system, I mean
>> only one value of EFG ? Am I right, as it is a related to every nucleus
>> behavior
>> against external EF?
>> I used the functional WCGGA. How can we select the EFG value for each
>> nucleus if it is repeating as in my case like
>>
>> :EFG001:Co1EFG =11.74814 *10**21 V
>> / m**2
>> :EFG001:Co1EFG =11.74810 *10**21 V
>> / m**2
>> :EFG002:Co2EFG =11.74791 *10**21 V
>> / m**2
>> :EFG002:Co2EFG =11.74777 *10**21 V
>> / m**2
>> :EFG003:Ba1EFG = -15.19830 *10**21 V
>> / m**2
>> :EFG003:Ba1EFG = -15.19828 *10**21 V
>> / m**2
>> Why are the values of EFG for Ba negative? I have run calculation for EFG
>> of In using LDA and the out put is again repeating as
>>
>> :EFG001:EFG =-0.00432 *10**21 V /
>> m**2
>> :EFG001:EFG = 0.13141 *10**21 V /
>> m**2
>> :EFG001:EFG = 0.47071 *10**21 V /
>> m**2
>> :EFG001:EFG = 2.66825 *10**21 V /
>> m**2
>> :EFG001:EFG = 3.74518 *10**21 V /
>> m**2
>> :EFG001:EFG = 3.75462 *10**21 V /
>> m**2
>> :EFG001:EFG = 3.73242 *10**21 V /
>> m**2
>>
>> True Regards
>>
>>
>> On Wed, Jul 1, 2015 at 3:52 PM, wrote:
>> Hi,
>>
>> :EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus
>> with index 1, 2, etc. as listed in case.struct (the integer next to
>> "ATOM").
>> I can see that the EFG is printed twice for each atom, which is
>> the case when lapw0 is run twice per iterations like for hybrid
>> functionals. Maybe you are running hybrid functionals?
>>
>> :MMIn is the spin magnetic moment inside the sphere surrounding
>> nucleus
>> with index n. :MMTOT is equal to
>>
>> :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT
>>
>> where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)
>>
>> F. Tran
>>
>> On Wed, 1 Jul 2015, Muhammad Sajjad wrote:
>>
>> Dear Users
>> I am supposed to compute Electric field gradient and Magnetic
>> moment for Ba2CoSi2O7. The spin quantum numbers for Ba and Co are
>> 3/2 and 7/2 both definitely >
>> 1. SO their nuclear quadrupole will interact with EFG. I run
>> the calculations as suggest in UG for In. After using the command
>> grep :EFG *.scf I got many values
>> (given below). It is confusing which value should be
>> selected and for which atom Ba or Co.
>>
>> :EFG001:EFG =11.74814
>> *10**21 V / m**2
>> :EFG001:
Re: [Wien] EFG and MM
Yes Tran
Thank you for valuable suggestions .
On Thu, Jul 2, 2015 at 4:40 PM, wrote:
> The last value of :EFG001, :EFG002, etc. in case.scf is the one from the
> last iteration, thus this is this value that you have to consider.
> The EFG is a quantity assigned to a particular nucleus and there is
> no total EFG defined for the unit cell. The EFG can be negative or
> positive. Maybe you should read more literature on EFG, e.g.,
> http://www.wien2k.at/reg_user/faq/efg2.pdf
>
> On Thu, 2 Jul 2015, Muhammad Sajjad wrote:
>
> Dear Tran
>> I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V /
>> m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of
>> EFG that is
>> 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged after 25
>> cycles and for each atom 25 values of EFG printed. Am I right?
>>
>> M. Sajjad
>>
>> On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad
>> wrote:
>> Dear TranMany thanks for your prompt reply. I have completely
>> understood how to compute MM.
>>
>>
>> About EFG:
>> I guess we can not write total EFG for the whole system, I mean
>> only one value of EFG ? Am I right, as it is a related to every nucleus
>> behavior
>> against external EF?
>> I used the functional WCGGA. How can we select the EFG value for each
>> nucleus if it is repeating as in my case like
>>
>> :EFG001:Co1EFG =11.74814 *10**21 V
>> / m**2
>> :EFG001:Co1EFG =11.74810 *10**21 V
>> / m**2
>> :EFG002:Co2EFG =11.74791 *10**21 V
>> / m**2
>> :EFG002:Co2EFG =11.74777 *10**21 V
>> / m**2
>> :EFG003:Ba1EFG = -15.19830 *10**21 V
>> / m**2
>> :EFG003:Ba1EFG = -15.19828 *10**21 V
>> / m**2
>> Why are the values of EFG for Ba negative? I have run calculation for EFG
>> of In using LDA and the out put is again repeating as
>>
>> :EFG001:EFG =-0.00432 *10**21 V /
>> m**2
>> :EFG001:EFG = 0.13141 *10**21 V /
>> m**2
>> :EFG001:EFG = 0.47071 *10**21 V /
>> m**2
>> :EFG001:EFG = 2.66825 *10**21 V /
>> m**2
>> :EFG001:EFG = 3.74518 *10**21 V /
>> m**2
>> :EFG001:EFG = 3.75462 *10**21 V /
>> m**2
>> :EFG001:EFG = 3.73242 *10**21 V /
>> m**2
>>
>> True Regards
>>
>>
>> On Wed, Jul 1, 2015 at 3:52 PM, wrote:
>> Hi,
>>
>> :EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus
>> with index 1, 2, etc. as listed in case.struct (the integer next to
>> "ATOM").
>> I can see that the EFG is printed twice for each atom, which is
>> the case when lapw0 is run twice per iterations like for hybrid
>> functionals. Maybe you are running hybrid functionals?
>>
>> :MMIn is the spin magnetic moment inside the sphere surrounding
>> nucleus
>> with index n. :MMTOT is equal to
>>
>> :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT
>>
>> where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)
>>
>> F. Tran
>>
>> On Wed, 1 Jul 2015, Muhammad Sajjad wrote:
>>
>> Dear Users
>> I am supposed to compute Electric field gradient and Magnetic
>> moment for Ba2CoSi2O7. The spin quantum numbers for Ba and Co are
>> 3/2 and 7/2 both definitely >
>> 1. SO their nuclear quadrupole will interact with EFG. I run
>> the calculations as suggest in UG for In. After using the command
>> grep :EFG *.scf I got many values
>> (given below). It is confusing which value should be
>> selected and for which atom Ba or Co.
>>
>> :EFG001:EFG =11.74814
>> *10**21 V / m**2
>> :EFG001:EFG =11.74810
>> *10**21 V / m**2
>> :EFG002:EFG =11.74791
>> *10**21 V / m**2
>> :EFG002:EFG =11.74777
>> *10**21 V / m**2
>>
Re: [Wien] EFG and MM
Dear Tran
I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V /
m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of
EFG that is 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged
after 25 cycles and for each atom 25 values of EFG printed. Am I right?
M. Sajjad
On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad wrote:
> Dear Tran
> Many thanks for your prompt reply. I have completely understood how to
> compute MM.
>
> About EFG:
> I guess we can not write total EFG for the whole system, I mean only one
> value of EFG ? Am I right, as it is a related to every nucleus behavior
> against external EF?
> I used the functional WCGGA. How can we select the EFG value for each
> nucleus if it is repeating as in my case like
>
> :EFG001:Co1EFG =11.74814 *10**21 V /
> m**2
> :EFG001:Co1EFG =11.74810 *10**21 V /
> m**2
> :EFG002:Co2EFG =11.74791 *10**21 V /
> m**2
> :EFG002:Co2EFG =11.74777 *10**21 V /
> m**2
> :EFG003:Ba1EFG = -15.19830 *10**21 V /
> m**2
> :EFG003:Ba1EFG = -15.19828 *10**21 V /
> m**2
>
> Why are the values of EFG for Ba negative? I have run calculation for EFG
> of In using LDA and the out put is again repeating as
>
> :EFG001:EFG =-0.00432 *10**21 V / m**2
> :EFG001:EFG = 0.13141 *10**21 V / m**2
> :EFG001:EFG = 0.47071 *10**21 V / m**2
> :EFG001:EFG = 2.66825 *10**21 V / m**2
> :EFG001:EFG = 3.74518 *10**21 V / m**2
> :EFG001:EFG = 3.75462 *10**21 V / m**2
> :EFG001:EFG = 3.73242 *10**21 V / m**2
>
> True Regards
>
>
>
> On Wed, Jul 1, 2015 at 3:52 PM, wrote:
>
>> Hi,
>>
>> :EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus
>> with index 1, 2, etc. as listed in case.struct (the integer next to
>> "ATOM").
>> I can see that the EFG is printed twice for each atom, which is
>> the case when lapw0 is run twice per iterations like for hybrid
>> functionals. Maybe you are running hybrid functionals?
>>
>> :MMIn is the spin magnetic moment inside the sphere surrounding nucleus
>> with index n. :MMTOT is equal to
>>
>> :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT
>>
>> where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)
>>
>> F. Tran
>>
>>
>> On Wed, 1 Jul 2015, Muhammad Sajjad wrote:
>>
>> Dear Users
>>> I am supposed to compute Electric field gradient and Magnetic moment
>>> for Ba2CoSi2O7. The spin quantum numbers for Ba and Co are 3/2 and 7/2
>>> both definitely >
>>> 1. SO their nuclear quadrupole will interact with EFG. I run the
>>> calculations as suggest in UG for In. After using the command grep :EFG
>>> *.scf I got many values
>>> (given below). It is confusing which value should be selected and for
>>> which atom Ba or Co.
>>>
>>> :EFG001:EFG =11.74814 *10**21 V /
>>> m**2
>>> :EFG001:EFG =11.74810 *10**21 V /
>>> m**2
>>> :EFG002:EFG =11.74791 *10**21 V /
>>> m**2
>>> :EFG002:EFG =11.74777 *10**21 V /
>>> m**2
>>> :EFG003:EFG = -15.19830 *10**21 V /
>>> m**2
>>> :EFG003:EFG = -15.19828 *10**21 V /
>>> m**2
>>> :EFG004:EFG = 7.27133 *10**21 V /
>>> m**2
>>> :EFG004:EFG = 7.27130 *10**21 V /
>>> m**2
>>> :EFG005:EFG = 9.02430 *10**21 V /
>>> m**2
>>> :EFG005:EFG = 9.02430 *10**21 V /
>>> m**2
>>> :EFG006:EFG = 9.76192 *10**21 V /
>>> m**2
>>> :EFG006:EFG = 9.76192 *10**21 V /
>>> m**2
>>> :EFG007:EFG = 9.37876 *10**21 V /
>>> m**2
>>> :EFG007:EFG = 9.37872 *10**21
Re: [Wien] EFG and MM
Dear Tran
Many thanks for your prompt reply. I have completely understood how to
compute MM.
About EFG:
I guess we can not write total EFG for the whole system, I mean only one
value of EFG ? Am I right, as it is a related to every nucleus behavior
against external EF?
I used the functional WCGGA. How can we select the EFG value for each
nucleus if it is repeating as in my case like
:EFG001:Co1EFG =11.74814 *10**21 V / m**2
:EFG001:Co1EFG =11.74810 *10**21 V / m**2
:EFG002:Co2EFG =11.74791 *10**21 V / m**2
:EFG002:Co2EFG =11.74777 *10**21 V / m**2
:EFG003:Ba1EFG = -15.19830 *10**21 V / m**2
:EFG003:Ba1EFG = -15.19828 *10**21 V / m**2
Why are the values of EFG for Ba negative? I have run calculation for EFG
of In using LDA and the out put is again repeating as
:EFG001:EFG =-0.00432 *10**21 V / m**2
:EFG001:EFG = 0.13141 *10**21 V / m**2
:EFG001:EFG = 0.47071 *10**21 V / m**2
:EFG001:EFG = 2.66825 *10**21 V / m**2
:EFG001:EFG = 3.74518 *10**21 V / m**2
:EFG001:EFG = 3.75462 *10**21 V / m**2
:EFG001:EFG = 3.73242 *10**21 V / m**2
True Regards
On Wed, Jul 1, 2015 at 3:52 PM, wrote:
> Hi,
>
> :EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus
> with index 1, 2, etc. as listed in case.struct (the integer next to
> "ATOM").
> I can see that the EFG is printed twice for each atom, which is
> the case when lapw0 is run twice per iterations like for hybrid
> functionals. Maybe you are running hybrid functionals?
>
> :MMIn is the spin magnetic moment inside the sphere surrounding nucleus
> with index n. :MMTOT is equal to
>
> :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT
>
> where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)
>
> F. Tran
>
>
> On Wed, 1 Jul 2015, Muhammad Sajjad wrote:
>
> Dear Users
>> I am supposed to compute Electric field gradient and Magnetic moment for
>> Ba2CoSi2O7. The spin quantum numbers for Ba and Co are 3/2 and 7/2 both
>> definitely >
>> 1. SO their nuclear quadrupole will interact with EFG. I run the
>> calculations as suggest in UG for In. After using the command grep :EFG
>> *.scf I got many values
>> (given below). It is confusing which value should be selected and for
>> which atom Ba or Co.
>>
>> :EFG001:EFG =11.74814 *10**21 V /
>> m**2
>> :EFG001:EFG =11.74810 *10**21 V /
>> m**2
>> :EFG002:EFG =11.74791 *10**21 V /
>> m**2
>> :EFG002:EFG =11.74777 *10**21 V /
>> m**2
>> :EFG003:EFG = -15.19830 *10**21 V /
>> m**2
>> :EFG003:EFG = -15.19828 *10**21 V /
>> m**2
>> :EFG004:EFG = 7.27133 *10**21 V /
>> m**2
>> :EFG004:EFG = 7.27130 *10**21 V /
>> m**2
>> :EFG005:EFG = 9.02430 *10**21 V /
>> m**2
>> :EFG005:EFG = 9.02430 *10**21 V /
>> m**2
>> :EFG006:EFG = 9.76192 *10**21 V /
>> m**2
>> :EFG006:EFG = 9.76192 *10**21 V /
>> m**2
>> :EFG007:EFG = 9.37876 *10**21 V /
>> m**2
>> :EFG007:EFG = 9.37872 *10**21 V /
>> m**2
>> :EFG008:EFG = 9.37871 *10**21 V /
>> m**2
>> :EFG008:EFG = 9.37872 *10**21 V /
>> m**2
>>
>> Also, am I right that the total local magnetic moment for Co and O will
>> be simply obtained by adding for each site like for Co it comes to be 2.43
>> + 2.43 = 4.68
>> and similarly for O?
>>
>> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707
>>
>> :MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639
>>
>> :MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640
>>
>> :MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014
>>
>> :MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276
>>
>> :MMI00
[Wien] EFG and MM
Dear Users I am supposed to compute Electric field gradient and Magnetic moment for Ba2CoSi2O7. The spin quantum numbers for Ba and Co are 3/2 and 7/2 both definitely > 1. SO their nuclear quadrupole will interact with EFG. I run the calculations as suggest in UG for In. After using the command grep :EFG *.scf I got many values (given below). It is confusing which value should be selected and for which atom Ba or Co. :EFG001:EFG =11.74814 *10**21 V / m**2 :EFG001:EFG =11.74810 *10**21 V / m**2 :EFG002:EFG =11.74791 *10**21 V / m**2 :EFG002:EFG =11.74777 *10**21 V / m**2 :EFG003:EFG = -15.19830 *10**21 V / m**2 :EFG003:EFG = -15.19828 *10**21 V / m**2 :EFG004:EFG = 7.27133 *10**21 V / m**2 :EFG004:EFG = 7.27130 *10**21 V / m**2 :EFG005:EFG = 9.02430 *10**21 V / m**2 :EFG005:EFG = 9.02430 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG007:EFG = 9.37876 *10**21 V / m**2 :EFG007:EFG = 9.37872 *10**21 V / m**2 :EFG008:EFG = 9.37871 *10**21 V / m**2 :EFG008:EFG = 9.37872 *10**21 V / m**2 Also, am I right that the total local magnetic moment for Co and O will be simply obtained by adding for each site like for Co it comes to be 2.43 + 2.43 = 4.68 and similarly for O? :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707 :MMI001: MAGNETIC MOMENT IN SPHERE 1 *(Co)* = 2.42639 :MMI002: MAGNETIC MOMENT IN SPHERE 2 *(Co)* = 2.42640 :MMI005: MAGNETIC MOMENT IN SPHERE 5 *(O) * = 0.01014 :MMI006: MAGNETIC MOMENT IN SPHERE 6 *(O) * = -0.00276 :MMI007: MAGNETIC MOMENT IN SPHERE 7 *(O) * = 0.07897 :MMI008: MAGNETIC MOMENT IN SPHERE 8 *(O) * = 0.07898 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.6 -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error - Missing Header
Dear Users I am trying to run wien2k 12 version after installation but facing the error mentioned in the subject. I found some information from http://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.at&q=Error+-+Missing+Header&x=23&y=10 but could not resolve the error. I am attaching herewith the files w2web and change.cgi. Could someone edit it to make it working? True Regards M. Sajjad w2web Description: Binary data change.cgi Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error - Missing Header
Dear Users I am trying to run wien2k 12 version after installation but facing the error mentioned in the subject. I found some information from http://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.at&q=Error+-+Missing+Header&x=23&y=10 but could not resolve the error. I am attaching herewith the file w2web. Could someone edit it to make it working? True Regards M. Sajjad w2web Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] (no subject)
I guess with 6 GB RAM will be better and with higher specifications will work faster :) Anyway, wait for comments from experienced users. Regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Deviation of elastic constants from reference values
Dear Bala Thank you for guidance. before I was running ./*eos.job ./*rhomb.joband./*tetra.job. Now I should run simply "runsp_lapw". What is the complete command? Does it mean, that I need to run only once or what about rhomb and tetra jobs? >From wien2k site I am reading a document (a package for calculating elastic tensors of cubic) and found the command runsp_lapw -ec 0.0001 -in1new 2. Is it the complete command. I am sorry for being so specific due to inexperience. True regards On Tue, Jan 13, 2015 at 1:00 AM, Peter Blaha wrote: > You have to edit the scriptseos.job ... (last line in your > instructions) and select runsp_lapw instead of run_lapw > > On 01/12/2015 05:09 PM, Muhammad Sajjad wrote: > >> Dear L. Dobysheva and S. Cottenier >> >> The said error is is still persisting. I am following the steps sent by >> one of my friends and attached herewith. I run an SCF first and then >> followed these steps. Also I have select spin but same error is >> appearing. Truly speaking it is my lack of knowledge in calculating >> elastic constant so not getting the right way. >> Looking for more suggestions >> True Regards >> >> On Mon, Jan 12, 2015 at 6:14 AM, Lyudmila Dobysheva > <mailto:lyuk...@mail.ru>> wrote: >> >> On 12.01.2015 15:00, Muhammad Sajjad wrote: >> >> Right . when I select the spin i found error in the start >> (eos___0.0 >> DSTART ENDS >> 1.264u 0.008s 0:01.27 99.2%0+0k 0+200io 0pf+0w >>LAPW0 END >> LAPW1 - Error >> > stop error >> ERROR status in eos___0.0 >> >> >> I think that program is mixing spin-polarized and non-spin-polarized >> cases here. Start from a fresh directory. And if something is wrong >> check case.error files >> >> >> Best wishes >>Lyudmila Dobysheva >> --__ >> --__-- >> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. >> 426001 Izhevsk, ul.Kirova 132 >> RUSSIA >> --__ >> --__-- >> Tel.:7(3412) 218988(office), 722529(Fax) >> E-mail: l...@ftiudm.ru <mailto:l...@ftiudm.ru>, lyuk...@mail.ru >> <mailto:lyuk...@mail.ru> (office) >> lyuk...@gmail.com <mailto:lyuk...@gmail.com> (home) >> Skype: lyuka17 (home), lyuka18 (office) >> http://fti.udm.ru/content/__view/25/103/lang,english/ >> <http://fti.udm.ru/content/view/25/103/lang,english/> >> --__ >> --__-- >> _ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac._ >> _at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/index.html> >> >> >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Deviation of elastic constants from reference values
Dear L. Dobysheva and S. Cottenier The said error is is still persisting. I am following the steps sent by one of my friends and attached herewith. I run an SCF first and then followed these steps. Also I have select spin but same error is appearing. Truly speaking it is my lack of knowledge in calculating elastic constant so not getting the right way. Looking for more suggestions True Regards On Mon, Jan 12, 2015 at 6:14 AM, Lyudmila Dobysheva wrote: > On 12.01.2015 15:00, Muhammad Sajjad wrote: > >> Right . when I select the spin i found error in the start (eos___0.0 >> DSTART ENDS >> 1.264u 0.008s 0:01.27 99.2%0+0k 0+200io 0pf+0w >> LAPW0 END >> LAPW1 - Error >> > stop error >> ERROR status in eos___0.0 >> > > I think that program is mixing spin-polarized and non-spin-polarized cases > here. Start from a fresh directory. And if something is wrong check > case.error files > > > Best wishes > Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 218988(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://fti.udm.ru/content/view/25/103/lang,english/ > -- > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > ELastic properties calculations.doc Description: MS-Word document ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Deviation of elastic constants from reference values
Right . when I select the spin i found error in the start (eos___0.0 DSTART ENDS 1.264u 0.008s 0:01.27 99.2% 0+0k 0+200io 0pf+0w LAPW0 END LAPW1 - Error > stop error ERROR status in eos___0.0 ) I varied the volume from -16 to 10 with step of 2. In tetra and rhomb case i change from -6 to 6 with step of 1. what should i do now? True Regards On Mon, Jan 12, 2015 at 4:58 AM, Lyudmila Dobysheva wrote: > On 11.01.2015 17:23, Muhammad Sajjad wrote: > >> Although change of XC potential provides C44 values >> very close to that of experimental study but other elastic constants >> C11, C12 deviates widely. >> > > I got negative values. >> > > Negative because you took too small number of k-points > > What number of k-points i should select then? >> > Recently I did an fcc Al calculation, it demanded 30-40 000 Nk points in > the BZ for good values. And do pay attention that you are in the minimum of > energy in all the three calculations. > > As Prof Blaha wrote: spin-polarization for Fe. > > Best wishes > Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 218988(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://fti.udm.ru/content/view/25/103/lang,english/ > -- > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Deviation of elastic constants from reference values
Dear L. Dobysheva Thank you for suggestions. Please explain what do you mean by " And do pay attention that you are in the minimum of energy in all the three calculations." I could not understand what to do? Also do I need to select spin-polarization? True Regards On Mon, Jan 12, 2015 at 5:58 PM, Lyudmila Dobysheva wrote: > On 11.01.2015 17:23, Muhammad Sajjad wrote: > >> Although change of XC potential provides C44 values >> very close to that of experimental study but other elastic constants >> C11, C12 deviates widely. >> > > I got negative values. >> > > Negative because you took too small number of k-points > > What number of k-points i should select then? >> > Recently I did an fcc Al calculation, it demanded 30-40 000 Nk points in > the BZ for good values. And do pay attention that you are in the minimum of > energy in all the three calculations. > > As Prof Blaha wrote: spin-polarization for Fe. > > Best wishes > Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 218988(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://fti.udm.ru/content/view/25/103/lang,english/ > -- > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Deviation of elastic constants from reference values
I have repeated the calculations many times but could not get the comparable values. Although change of XC potential provides C44 values very close to that of experimental study but other elastic constants C11, C12 deviates widely. As I am doing first time such calculations so do not have much idea how to work in right direction. Waiting for suggestions On Sun, Jan 11, 2015 at 6:59 AM, Muhammad Sajjad wrote: > Dear P. Bala > I did not select the spin. sometime I got negative values. What number of > k-points i should select then? > Kind regards > > On Sun, Jan 11, 2015 at 5:18 AM, Peter Blaha > wrote: > >> Did you make a spin-polarized calculation ??? >> C44 gets soft without magnetism (phase transition to non-magnetic fcc/hcp >> Fe) >> >> And 3000k (in the full BZ) for Fe ??? Very inaccurate. >> >> Am 10.01.2015 um 18:42 schrieb Muhammad Sajjad: >> >>> Dear Users >>> >>> I am using WINE2K 11 version and computing elastic constants for Fe. >>> >>> The computed elastic constants are >>> c11 = 304.760951 >>> c12 = 118.317319 >>> c44 = 367.255487 >>> >>> I want to compare these values with >>> C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa >>> >>> Please suggest the possible solution. I have used 3000 as well as 5000 >>> k-points. In all kinds of calculation, the potential WC.GGA is used. Also I >>> used the structure >>> (attached here with) downloaded from COD crystallography site. >>> True Regards >>> Dr. Sajjad >>> >>> >>> ___ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >>> wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> >> -- >> - >> Peter Blaha >> Inst. Materials Chemistry, TU Vienna >> Getreidemarkt 9, A-1060 Vienna, Austria >> Tel: +43-1-5880115671 >> Fax: +43-1-5880115698 >> email: pbl...@theochem.tuwien.ac.at >> - >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Deviation of elastic constants from reference values
Dear P. Bala I did not select the spin. sometime I got negative values. What number of k-points i should select then? Kind regards On Sun, Jan 11, 2015 at 5:18 AM, Peter Blaha wrote: > Did you make a spin-polarized calculation ??? > C44 gets soft without magnetism (phase transition to non-magnetic fcc/hcp > Fe) > > And 3000k (in the full BZ) for Fe ??? Very inaccurate. > > Am 10.01.2015 um 18:42 schrieb Muhammad Sajjad: > >> Dear Users >> >> I am using WINE2K 11 version and computing elastic constants for Fe. >> >> The computed elastic constants are >> c11 = 304.760951 >> c12 = 118.317319 >> c44 = 367.255487 >> >> I want to compare these values with >> C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa >> >> Please suggest the possible solution. I have used 3000 as well as 5000 >> k-points. In all kinds of calculation, the potential WC.GGA is used. Also I >> used the structure >> (attached here with) downloaded from COD crystallography site. >> True Regards >> Dr. Sajjad >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > - > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > - > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Deviation of elastic constants from reference values
Dear Dr. Victor I am learning how to compute elastic constant. So I am keeping my case simple. So I found the given reference values from a paper in which theoretical results were compared with these values. Could you please make your wording simple as I am at the learning stage in this direction. Thank you On Sun, Jan 11, 2015 at 2:37 AM, Víctor Luaña < vic...@fluor.quimica.uniovi.es> wrote: > On Sun, Jan 11, 2015 at 01:42:59AM +0800, Muhammad Sajjad wrote: > > Dear Users > > > > I am using WINE2K 11 version and computing elastic constants for Fe. > > > > The computed elastic constants are > > c11 = 304.760951 > > c12 = 118.317319 > > c44 = 367.255487 > > > > I want to compare these values with > > C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa > > > > Please suggest the possible solution. [...] > > What do you want? If your objective is that your calculation agrees > with the experiment you have missed the intention of science. What > you should do is making sure what are the real experimental values and > analyze their errors, what is the influence of your calculation model > parameters, what are the systematic errors and their influence in your > model, ... > > The importance of thermal effects, for instance. If you do your work you > will contribute to science. Comparing your results with the experimental > values is not the objective. Learning from the comparison is. > > Best regards, > Dr. Víctor Luaña > > -- > . . "La suma de la mediocridad y de la creatividad es > / `' \ constante: a más de la una menos de la otra" >/(o)(O)\ (Jorge Wasenberg, 2015) > /`. \/ .'\ "mediocrity+creativity=constant" > / '`'` \ (First Principle of thermodynamics,Universal version) > | \'`'`/ | "Lo mediocre es peor que lo bueno, pero también es peor > | |'`'`| | que lo malo, porque la mediocridad no es un grado, es una > \/`'`'`'\/ actitud" > ===(((==)))==+= > !Dr.Víctor Luaña ! Mediocrity is worse than > ! Departamento de Química Física y Analítica ! good, but is also worse > ! Universidad de Oviedo, 33006-Oviedo, Spain ! than bad, because > ! e-mail: vic...@fluor.quimica.uniovi.es ! mediocrity is not a grade, > ! phone: +34-985-103491 fax: +34-985-103125 ! is an attitude > ++ > GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Deviation of elastic constants from reference values
Dear Users I am using WINE2K 11 version and computing elastic constants for Fe. The computed elastic constants are c11 = 304.760951 c12 = 118.317319 c44 = 367.255487 I want to compare these values with C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa Please suggest the possible solution. I have used 3000 as well as 5000 k-points. In all kinds of calculation, the potential WC.GGA is used. Also I used the structure (attached here with) downloaded from COD crystallography site. True Regards Dr. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Convergence problem
Dear Tran and F. Gerhard Many thanks for your help. With me the Cohesive Energies for NI and Fe are 5.53 eV/atom and 5.92eV/atom On Thu, Jan 1, 2015 at 3:36 PM, wrote: > From the total energies it's difficult to say. It's better to > compare the cohesive energies. My cohesive energies for Fe and Ni > with the WC functional are 5.54 and 5.38 eV/atom, respectively, with > an error bar of 0.05 eV/atom maximum. In this paper you can find > PBE cohesive energies calculated with the VASP code (my PBE values > agree very well with them): > http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.214102 > > You have to know which error is acceptable for your purposes. > > > > On Thu, 1 Jan 2015, Muhammad Sajjad wrote: > > Dear Tran Thank you for your further help. I am also attaching here with >> the structure file. Please let know the E0 values you calculated for Ni and >> Fe. With me >> these values are -3040.43215615 and -2544.39535597 (in Ry) respectively. >> >> On Tue, Dec 30, 2014 at 4:52 AM, wrote: >> Hi, >> >> The struct file that I used is attached. For my purpose, the size of >> the unit cell was large enough to avoid spurious interactions >> between >> neighbouring cells. Note that a, b and c are different in order to >> avoid >> to high symmetry. >> >> F. Tran >> >> On Mon, 29 Dec 2014, Muhammad Sajjad wrote: >> >> Dear Prof. Marks and F. TranThank you so much for your >> helpful suggestions. I was already doing the spin polarization >> calculations. I >> have got the convergence >> by using >> mixing factor 0.1, starting calculation with PRATT and then >> switched to MSR1 after 7 cycles, and the command runsp_lapw -cc 0.1 >> -in1ef -i 150 >> The obtained magnetic moment was 2.9. >> >> Dear Tran I would really appreciate if you share some more >> details about case.struct file. It will definitely be helpful for me as well >> as for others. >> >> Kind Regards >> Dr. Sajjad >> >> On Mon, Dec 29, 2014 at 3:50 AM, >> wrote: >> The calculation for an isolated atom with a code which >> uses periodic >> boundary conditions (like WIEN2k) is not trivial. This >> is what I have done >> recently for most atoms of the periodic table >> (excluding f-systems), and >> for some of the transition-metal atoms this was >> extremely difficult to >> achieve convergence. >> >> A few hints (that I used): >> >> 1) It is important (and necessary depending on the >> atom) to reduce the >> symmetry from cubic to, e.g., orthorhombic to be able >> to access the >> electronic configuration with the lowest energy (this >> is the procedure >> followed by several research groups like VASP for >> instance). >> If necessary I can give more details about the >> case.struct that I used. >> >> 2) lapw0 requires a lot of memory, while lapw1 requires >> both >> memory and time. To reduce computer time for lapw1, I >> was using >> iterative digonalization (this was my command for all >> atoms): >> runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI >> >> 3) For the Ni atom the magnetic moment should be 2: >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =2.00238 >> >> 4) I was using the default setting for mixer. >> >> F. Tran >> >> On Sun, 28 Dec 2014, Laurence Marks wrote: >> >> >> Also, only 1 k-point (Gamma), an RMT and RKMax >> similar to what you use for >> bulk Ni, particularly as I assume you are doing >> the calculation to get an >> enthalpy of formation. You may have to use the >> mpi versions as it is >> probably too large for a non-mpi run. >> >> If you are doing WC+U (or -ineece) the U (or >> on-site hybrid) removes the >> phase transition so convergence should be simple. >> >> Straight WC is not a simple calculation
Re: [Wien] Convergence problem
Dear Tran Thank you for your further help. I am also attaching here with the structure file. Please let know the E0 values you calculated for Ni and Fe. With me these values are -3040.43215615 and -2544.39535597 (in Ry) respectively. On Tue, Dec 30, 2014 at 4:52 AM, wrote: > Hi, > > The struct file that I used is attached. For my purpose, the size of > the unit cell was large enough to avoid spurious interactions between > neighbouring cells. Note that a, b and c are different in order to avoid > to high symmetry. > > F. Tran > > On Mon, 29 Dec 2014, Muhammad Sajjad wrote: > > Dear Prof. Marks and F. TranThank you so much for your helpful >> suggestions. I was already doing the spin polarization calculations. I have >> got the convergence >> >> by using >> mixing factor 0.1, starting calculation with PRATT and then switched to >> MSR1 after 7 cycles, and the command runsp_lapw -cc 0.1 -in1ef -i 150 >> The obtained magnetic moment was 2.9. >> >> Dear Tran I would really appreciate if you share some more details about >> case.struct file. It will definitely be helpful for me as well as for >> others. >> >> Kind Regards >> Dr. Sajjad >> >> On Mon, Dec 29, 2014 at 3:50 AM, wrote: >> The calculation for an isolated atom with a code which uses periodic >> boundary conditions (like WIEN2k) is not trivial. This is what I >> have done >> recently for most atoms of the periodic table (excluding >> f-systems), and >> for some of the transition-metal atoms this was extremely difficult >> to >> achieve convergence. >> >> A few hints (that I used): >> >> 1) It is important (and necessary depending on the atom) to reduce >> the >> symmetry from cubic to, e.g., orthorhombic to be able to access the >> electronic configuration with the lowest energy (this is the >> procedure >> followed by several research groups like VASP for instance). >> If necessary I can give more details about the case.struct that I >> used. >> >> 2) lapw0 requires a lot of memory, while lapw1 requires both >> memory and time. To reduce computer time for lapw1, I was using >> iterative digonalization (this was my command for all atoms): >> runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI >> >> 3) For the Ni atom the magnetic moment should be 2: >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =2.00238 >> >> 4) I was using the default setting for mixer. >> >> F. Tran >> >> On Sun, 28 Dec 2014, Laurence Marks wrote: >> >> >> Also, only 1 k-point (Gamma), an RMT and RKMax similar to >> what you use for >> bulk Ni, particularly as I assume you are doing the >> calculation to get an >> enthalpy of formation. You may have to use the mpi versions >> as it is >> probably too large for a non-mpi run. >> >> If you are doing WC+U (or -ineece) the U (or on-site hybrid) >> removes the >> phase transition so convergence should be simple. >> >> Straight WC is not a simple calculation because the physics >> for an isolated >> Ni atom is wrong. With wrong physics there is in fact no >> guarantee that the >> calculation will ever converge! >> >> ___ >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to >> think what nobody >> else has thought" >> Albert Szent-Gyorgi >> >> On Dec 28, 2014 11:47 AM, "Laurence Marks" < >> l-ma...@northwestern.edu> wrote: >> >> You almost certainly need to run spin polarized, >> probably MSR1 >> (GREED 0.1), TEMPS (room temp). The convergence is >> complicated >> for WC (& simple GGAs) due to an electronic phase >> transition >> between sp & d occupation near the fixed point. >> >> ___ >> Professor Laurence Marks >> Department of Materials Science and Engineering >>
Re: [Wien] Convergence problem
Dear Prof. Marks and F. Tran Thank you so much for your helpful suggestions. I was already doing the spin polarization calculations. I have got the convergence by using mixing factor 0.1, starting calculation with PRATT and then switched to MSR1 after 7 cycles, and the command runsp_lapw -cc 0.1 -in1ef -i 150 The obtained magnetic moment was 2.9. Dear Tran I would really appreciate if you share some more details about case.struct file. It will definitely be helpful for me as well as for others. Kind Regards Dr. Sajjad On Mon, Dec 29, 2014 at 3:50 AM, wrote: > The calculation for an isolated atom with a code which uses periodic > boundary conditions (like WIEN2k) is not trivial. This is what I have done > recently for most atoms of the periodic table (excluding f-systems), and > for some of the transition-metal atoms this was extremely difficult to > achieve convergence. > > A few hints (that I used): > > 1) It is important (and necessary depending on the atom) to reduce the > symmetry from cubic to, e.g., orthorhombic to be able to access the > electronic configuration with the lowest energy (this is the procedure > followed by several research groups like VASP for instance). > If necessary I can give more details about the case.struct that I used. > > 2) lapw0 requires a lot of memory, while lapw1 requires both > memory and time. To reduce computer time for lapw1, I was using > iterative digonalization (this was my command for all atoms): > runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI > > 3) For the Ni atom the magnetic moment should be 2: > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =2.00238 > > 4) I was using the default setting for mixer. > > F. Tran > > > On Sun, 28 Dec 2014, Laurence Marks wrote: > > >> Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you use for >> bulk Ni, particularly as I assume you are doing the calculation to get an >> enthalpy of formation. You may have to use the mpi versions as it is >> probably too large for a non-mpi run. >> >> If you are doing WC+U (or -ineece) the U (or on-site hybrid) removes the >> phase transition so convergence should be simple. >> >> Straight WC is not a simple calculation because the physics for an >> isolated >> Ni atom is wrong. With wrong physics there is in fact no guarantee that >> the >> calculation will ever converge! >> >> ___ >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to think what nobody >> else has thought" >> Albert Szent-Gyorgi >> >> On Dec 28, 2014 11:47 AM, "Laurence Marks" >> wrote: >> >> You almost certainly need to run spin polarized, probably MSR1 >> (GREED 0.1), TEMPS (room temp). The convergence is complicated >> for WC (& simple GGAs) due to an electronic phase transition >> between sp & d occupation near the fixed point. >> >> ___ >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to think >> what nobody else has thought" >> Albert Szent-Gyorgi >> >> On Dec 28, 2014 10:47 AM, "Muhammad Sajjad" >> wrote: >> Dear Users I am running SCF calculation for Ni with >> lattice constant of 30 Bohr and using WC-GGA. The >> calculation is not converging even upto 100 >> iterations and more. To solve the problem I have >> performed following steps >> >> switched to TEMPS = 0.005 from TETRA >> Changed MSR1 to PRATT >> changed mixing factor (increase and decrease from 0.2) >> >> Thanking in advance. >> >> Dr. Sajjad >> >> >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Convergence problem
Dear Users I am running SCF calculation for Ni with lattice constant of 30 Bohr and using WC-GGA. The calculation is not converging even upto 100 iterations and more. To solve the problem I have performed following steps switched to TEMPS = 0.005 from TETRA Changed MSR1 to PRATT changed mixing factor (increase and decrease from 0.2) Thanking in advance. Dr. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] SCF Convergence with mBJ
Dear P. Bala Thank you for your suggestions. Dr. Muhammad Sajjad On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha wrote: > Looks as if he is still using PRATT with a small mixing. > > As I said before, update to wien2k_14.2 > > Am 07.12.2014 06:43, schrieb Muhammad Sajjad: > >> Dear F. Tran and P. Bala >> >> The user Qaasim has some problem with his email and can not see your >> emails. I am posting on his behalf. >> >> The charge criteria is used (runsp_lapw -cc 0.1 -in1new 2 -i 200) >> with Wirn2k 11 version. >> Analysis of parameter: >> >> The grep :DIS case.scf generates >> >> :DIS >> >> in SCFNi50.scf (showing last 10 / 1 lines) >> >> --- DIS --- >> :DIS : CHARGE DISTANCE ( 0.5610332 for atom1 spin 2) >> 0.2378662 >> :DIS : CHARGE DISTANCE ( 0.5625705 for atom1 spin 2) >> 0.2377033 >> :DIS : CHARGE DISTANCE ( 0.5596997 for atom1 spin 2) >> 0.2372355 >> :DIS : CHARGE DISTANCE ( 0.5610506 for atom1 spin 2) >> 0.2370034 >> :DIS : CHARGE DISTANCE ( 0.5580173 for atom1 spin 2) >> 0.2364869 >> :DIS : CHARGE DISTANCE ( 0.5592747 for atom1 spin 2) >> 0.2362548 >> :DIS : CHARGE DISTANCE ( 0.5563927 for atom1 spin 2) >> 0.2357996 >> :DIS : CHARGE DISTANCE ( 0.5578176 for atom1 spin 2) >> 0.2356113 >> :DIS : CHARGE DISTANCE ( 0.5550182 for atom1 spin 2) >> 0.2351496 >> :DIS : CHARGE DISTANCE ( 0.5562844 for atom1 spin 2) >> 0.2349745 >> >> >> Please suggest the possible solution. >> >> >> Kind Regards >> >> Muhammad Sajjad >> >> >> On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha > <mailto:pbl...@theochem.tuwien.ac.at>> wrote: >> >> Are you using wien2k_14.x ??? >> >> Am 05.12.2014 18:20, schrieb Qasim Mahmood: >> >> >> >> Dear User >> >> Could you please let me know what changes we can make to converge >> our >> calculations with mBJ ( at50% doping). I have done almost all the >> steps >> that i know, like to change mixing factor, switch to MSRI from >> PRATT >> within 6 to 10 cycles, use dense k-mesh etc. >> My system is a magnetic ternary alloy where the magnetic ion is >> Co. >> >> With many thanks and true regards >> >> >> >> >> >> */ >> >> >> >> >> >> >> >> >> >> Mr.Qasim Mahmood >> /* >> */Ph.D Schollar, PU,Lahore,Pakistan/* >> >> >> _ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at <mailto:Wien@zeus.theochem. >> tuwien.ac.at> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien < >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/__ >> w...@zeus.theochem.tuwien.ac.__at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/index.html> >> >> >> -- >> Peter Blaha >> Inst.Materials Chemistry >> TU Vienna >> Getreidemarkt 9 >> A-1060 Vienna >> Austria >> +43-1-5880115671 >> >> _ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at <mailto:Wien@zeus.theochem. >> tuwien.ac.at> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien < >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/__ >> w...@zeus.theochem.tuwien.ac.__at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/index.html> >> >> >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > - > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > - > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] SCF Convergence with mBJ
Dear F. Tran and P. Bala The user Qaasim has some problem with his email and can not see your emails. I am posting on his behalf. The charge criteria is used (runsp_lapw -cc 0.1 -in1new 2 -i 200) with Wirn2k 11 version. Analysis of parameter: The grep :DIS case.scf generates :DIS in SCFNi50.scf (showing last 10 / 1 lines) --- DIS --- :DIS : CHARGE DISTANCE ( 0.5610332 for atom1 spin 2) 0.2378662 :DIS : CHARGE DISTANCE ( 0.5625705 for atom1 spin 2) 0.2377033 :DIS : CHARGE DISTANCE ( 0.5596997 for atom1 spin 2) 0.2372355 :DIS : CHARGE DISTANCE ( 0.5610506 for atom1 spin 2) 0.2370034 :DIS : CHARGE DISTANCE ( 0.5580173 for atom1 spin 2) 0.2364869 :DIS : CHARGE DISTANCE ( 0.5592747 for atom1 spin 2) 0.2362548 :DIS : CHARGE DISTANCE ( 0.5563927 for atom1 spin 2) 0.2357996 :DIS : CHARGE DISTANCE ( 0.5578176 for atom1 spin 2) 0.2356113 :DIS : CHARGE DISTANCE ( 0.5550182 for atom1 spin 2) 0.2351496 :DIS : CHARGE DISTANCE ( 0.5562844 for atom1 spin 2) 0.2349745 Please suggest the possible solution. Kind Regards Muhammad Sajjad On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha wrote: > Are you using wien2k_14.x ??? > > Am 05.12.2014 18:20, schrieb Qasim Mahmood: > >> >> >> Dear User >> >> Could you please let me know what changes we can make to converge our >> calculations with mBJ ( at50% doping). I have done almost all the steps >> that i know, like to change mixing factor, switch to MSRI from PRATT >> within 6 to 10 cycles, use dense k-mesh etc. >> My system is a magnetic ternary alloy where the magnetic ion is Co. >> >> With many thanks and true regards >> >> >> >> >> >> */ >> >> >> >> >> >> >> >> >> >> Mr.Qasim Mahmood >> /* >> */Ph.D Schollar, PU,Lahore,Pakistan/* >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to get exact 25% doping ?
Yep 31 atoms are not possible in 2*2*2 supercell. I think there should be 64 atoms (replace 8 atoms for 25% doping), as in 1*1*1 supercell 8 atoms(replace 1 atom), in 2*1*1 supercell 16 atoms (replace 2 atoms) and in 2*2*1 super cell 32 atoms (replace 4 atoms). On Sun, May 25, 2014 at 4:44 AM, wrote: > It's not possible to get 31 atoms in a 2*2*2 supercell, > unless you manually removed one. I guess it should be 32 in your case. > > > On Sun, 25 May 2014, Naseem Hassan wrote: > > Dear community Fellows >> >> I created a 2*2*2 supercell and got 31 Cd atoms. I want to replace Cd >> atoms >> by Zn atoms so that to get 25% of doping. 25% of 31 atoms is 7.75 which is >> not a whole number. How to obtain whole number to get exact 25% of doping >> ?. >> >> Thank You All >> Naseem >> >> >> ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] calculation of elastic constants + software installation
Dear user. I am using WIEN2K 12 version on Dell Core I5 desktop (OS is Centos 6.4, 64 bit). As suggested in UG that elastic properties can be computed directly from WIEN2K but for cubic structure. My question is can I do this job with the mentioned version of WIEN2K for Magnetic material in Cubic phase? With Thanks M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] question regarding
Dear Pieper
Thank you for your response. I build new w2web after removing the old one,
and now it is working.
Kind Regards
M. Sajjad
On Wed, May 7, 2014 at 6:09 PM, pieper wrote:
> It seems, Wien2k is running on your local machine? My guess is, that you
> changed the name of your machine ('msajjad') when you moved and should
> setup w2web new.
>
> If Wien2k is not running on your local machine there is probably now a
> firewall between your new place and the machine running Wien2k. Look into
> the firewall settings of the machine running Wien2k and the network servers
> in between.
>
> Good look!
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
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> Austria
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>
>
> Am 07.05.2014 09:56, schrieb Muhammad Sajjad:
>
>> Dear user
>> I switched to new work place in another lab with different internet
>> settings. when i wrote w2web in terminal, i received the following
>> message (w2web server started, now point your web browser to
>> http://msajjad:7890 [1]), same a before.
>>
>> When I opened the address (http://msajjad:7890 [1]), it is not running
>> (The server at www.msajjad.com [2] is taking too long to respond). Do
>>
>> I need to delete w2web folder and set it again or any other solution
>> please?
>>
>> With thanks
>> M. Sajjad
>>
>> Links:
>> --
>> [1] http://msajjad:7890
>> [2] http://www.msajjad.com
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
___
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SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] question regarding
Dear user I switched to new work place in another lab with different internet settings. when i wrote w2web in terminal, i received the following message (w2web server started, now point your web browser to http://msajjad:7890), same a before. When I opened the address (http://msajjad:7890), it is not running (The server at www.msajjad.com is taking too long to respond). Do I need to delete w2web folder and set it again or any other solution please? With thanks M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Fermi + Syntax error
Dear Pro. P. Bala Thank you so much for your suggestions. I have finished the calculations without any error. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:50 PM, Peter Blaha wrote: > Looks ok. > > Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004 > > (Most likely, you can change this back after a couple of iterations). > > > On 04/16/2014 08:46 AM, Muhammad Sajjad wrote: > >> Dear Sir P. Bala >> Thank you for your suggestion. I am attaching here the case.scf1 (up & >> down) files as I dont have much idea what to do. I have used Emax = 4.5 >> and what maximum limit I can use for Emax? Other parameters I have used >> are RMT*Kmax = 8, Gmax. = 16 & 18, K-points = 300. >> Kind Regards >> M. Sajjad >> >> >> On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha >> mailto:pbl...@theochem.tuwien.ac.at>> >> wrote: >> >> Check the eigenvalues in case.scf1 if they are meaningful (enough >> states for the number of electrons). You may compare them to a >> successful calculation for another volume. Maybe you need to >> increase EMAX (case.in1), or simply your starting density for a >> large volume change is so bad that you cannot run with this density. >> Try x dstart and then rerun the job. >> >> >> On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: >> >> Thank you Sir Gavin Abo. Actually, I am using this version for >> long time >> and working quite well. I dont think so that this version is >> creating >> problem as it is performing right calculations for other alloys >> (even >> from -30 to 15 % vol.change) as well as for the same alloy from >> -20 to >> 20 % volume change. As Prof. P. Bala has suggested earlier to >> change k >> mesh and Emax. I have done these two jobs but the problem >> persists. >> >> >> On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo > <mailto:gs...@crimson.ua.edu> >> <mailto:gs...@crimson.ua.edu <mailto:gs...@crimson.ua.edu>>> >> wrote: >> >> Your LOWER and UPPER BOUND values are the same and SOS >> values are >> 0. I have seen something similar before. >> >> One user was able to solve the problem by using the latest >> Wien2k >> version and not an old buggy version >> >> [http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac. >> __at/msg09737.html >> >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/msg09737.html>]. >> >> I think another user had to increase NUME in >> SRC_lapw1/param.inc >> using siteconfig (siteconfig recommends that NUME = >> sqrt(MEMORY/10)/10, so the computer should have enough >> random access >> MEMORY to do so) >> >> [http://www.mail-archive.com/__wien%40zeus.theochem.tuwien._ >> _ac.at/msg07933.html >> >> <http://www.mail-archive.com/wien%40zeus.theochem.tuwien. >> ac.at/msg07933.html>]. >> >> A -25% volume change seems quite large, so maybe that could >> also >> cause the problem. I would suggest you first try and make >> sure you >> can successfully calculate some smaller volume change like >> -5%, >> before you continue towards such a large change in volume. >> >> >> On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: >> >> Dear Sir Gavin Abo >> Thank you for you kind response. I have checked these >> links. What >> I understood is to increase Emax value. Any other >> option please? >> The error file (uplapw2.error) has following message >> Error in LAPW2 >> 'FERMI' - EFERMI OUT OF ENERGY RANGE >> 'FERMI' - STOP IN EFI >> 'FERMI' - ENERGY OF LOWER BOUND : >> 0.94772 >> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : >> 68.88544 >> 'FERMI' - ENERGY OF UPPER BOUND : >> 0.94772 >> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : >> 68.87432 >> '
Re: [Wien] Fermi + Syntax error
Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up & down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 & 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha wrote: > Check the eigenvalues in case.scf1 if they are meaningful (enough states > for the number of electrons). You may compare them to a successful > calculation for another volume. Maybe you need to increase EMAX (case.in1), > or simply your starting density for a large volume change is so bad that > you cannot run with this density. > Try x dstart and then rerun the job. > > > On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: > >> Thank you Sir Gavin Abo. Actually, I am using this version for long time >> and working quite well. I dont think so that this version is creating >> problem as it is performing right calculations for other alloys (even >> from -30 to 15 % vol.change) as well as for the same alloy from -20 to >> 20 % volume change. As Prof. P. Bala has suggested earlier to change k >> mesh and Emax. I have done these two jobs but the problem persists. >> >> >> On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo > <mailto:gs...@crimson.ua.edu>> wrote: >> >> Your LOWER and UPPER BOUND values are the same and SOS values are >> 0. I have seen something similar before. >> >> One user was able to solve the problem by using the latest Wien2k >> version and not an old buggy version >> [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/msg09737.html]. >> >> I think another user had to increase NUME in SRC_lapw1/param.inc >> using siteconfig (siteconfig recommends that NUME = >> sqrt(MEMORY/10)/10, so the computer should have enough random access >> MEMORY to do so) >> [http://www.mail-archive.com/wien%40zeus.theochem.tuwien. >> ac.at/msg07933.html]. >> >> A -25% volume change seems quite large, so maybe that could also >> cause the problem. I would suggest you first try and make sure you >> can successfully calculate some smaller volume change like -5%, >> before you continue towards such a large change in volume. >> >> >> On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: >> >>> Dear Sir Gavin Abo >>> Thank you for you kind response. I have checked these links. What >>> I understood is to increase Emax value. Any other option please? >>> The error file (uplapw2.error) has following message >>> Error in LAPW2 >>> 'FERMI' - EFERMI OUT OF ENERGY RANGE >>> 'FERMI' - STOP IN EFI >>> 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 >>> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 >>> 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 >>> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 >>> 'FERMI' - ADD 68.20313 >>> 'FERMI' - SOS 0..........000 >>> 'FERMI' - NOS ** >>> >>> Kind Regards >>> >>> >>> On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo >> <mailto:gs...@crimson.ua.edu>> wrote: >>> >>> There is usually a more detailed message for 'FERMI - Error' >>> in one of the *lapw2.error files: >>> >>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien. >>> ac.at/msg02361.html >>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien. >>> ac.at/msg08805.html >>> >>> You checked all error files in the case directory (cat >>> *.error), and they were empty? >>> >>> >>> On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: >>> >>> Dear Wien2k Users >>> >>> Can you please pull me out of this error? Many times it is >>> appearing while performing Optimization calculations. The >>> wien2k version is 12 and installed on fedora 17 64 bit. >>> Lattice constant I used is 4.397 and it is ternary alloy >>> with 25 % doping of a TM. The error message is >>> >>> ERROR status in optrnew438_v
Re: [Wien] Fermi + Syntax error
Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo wrote: > Your LOWER and UPPER BOUND values are the same and SOS values are 0. I > have seen something similar before. > > One user was able to solve the problem by using the latest Wien2k version > and not an old buggy version [ > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html > ]. > > I think another user had to increase NUME in SRC_lapw1/param.inc using > siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the > computer should have enough random access MEMORY to do so) [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html > ]. > > A -25% volume change seems quite large, so maybe that could also cause the > problem. I would suggest you first try and make sure you can successfully > calculate some smaller volume change like -5%, before you continue towards > such a large change in volume. > > > On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: > > Dear Sir Gavin Abo > Thank you for you kind response. I have checked these links. What I > understood is to increase Emax value. Any other option please? The error > file (uplapw2.error) has following message > Error in LAPW2 > 'FERMI' - EFERMI OUT OF ENERGY RANGE > 'FERMI' - STOP IN EFI > 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 > > 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 > > 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 > > 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 > > 'FERMI' - ADD 68.20313 > > 'FERMI' - SOS 0..........000 > > 'FERMI' - NOS ** > > Kind Regards > > > On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo wrote: > >> There is usually a more detailed message for 'FERMI - Error' in one of >> the *lapw2.error files: >> >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html >> >> You checked all error files in the case directory (cat *.error), and they >> were empty? >> >> >> On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: >> >>> Dear Wien2k Users >>> >>> Can you please pull me out of this error? Many times it is appearing >>> while performing Optimization calculations. The wien2k version is 12 and >>> installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is >>> ternary alloy with 25 % doping of a TM. The error message is >>> >>> ERROR status in optrnew438_vol_-25.0 >>> > stop error >>> >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> FERMI - Error >>> LAPW1 END >>> LAPW1 END >>> LAPW0 END >>> in cycle 8ETEST: .12554520 CTEST: .0760248 >>> MIXER END >>> CORE END >>> True Regards >>> M. Sajjad >>> >> > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Fermi + Syntax error
Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo wrote: > There is usually a more detailed message for 'FERMI - Error' in one of the > *lapw2.error files: > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien. > ac.at/msg02361.html > http://www.mail-archive.com/wien%40zeus.theochem.tuwien. > ac.at/msg08805.html > > You checked all error files in the case directory (cat *.error), and they > were empty? > > > On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: > >> Dear Wien2k Users >> >> Can you please pull me out of this error? Many times it is appearing >> while performing Optimization calculations. The wien2k version is 12 and >> installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is >> ternary alloy with 25 % doping of a TM. The error message is >> >> ERROR status in optrnew438_vol_-25.0 >> > stop error >> >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> (standard_in) 1: syntax error >> FERMI - Error >> LAPW1 END >> LAPW1 END >> LAPW0 END >> in cycle 8ETEST: .12554520 CTEST: .0760248 >> MIXER END >> CORE END >> True Regards >> M. Sajjad >> > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
