[Wien] How to do volume optimization with HUbbard-U+SO+SP
Dear Developers and WIEN2k users I am quite new to WIEN2k code even though have tried examples and have some basic idea how to use it. I need your help to solve my problem regarding a Hubbard U calculation. I tried to include hubbard-U correction in the volume optimization of U2Mo, an inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 and 6 eV) values to see how it affect to the lattice constant. I followed the following steps as in NiO example. 1. Normal SCF with spin polarization(SP) with GGA2. then Scf+SP+U 3. then SCF+SP+U+SO4. Next I did volume optimization and got the V0 for all the U up to 6 eV. But my problem is , I get the same lattice parameter for all the different U values which I was not expected. I am not sure whether my procedure is wrong. In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure whether this is the right command to include all SP+U+SO in the volume optimization) I appreciate if someone could advice me on this. Thank you ChamiPhD candidateKyushu University ___ 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 do volume optimization with HUbbard-U+SO+SP
Dear Pro. Gerhard Yes I read it. Actually I wanted to know whether it needs to use " runsp lapw -orb -so " when I do volume optimization too. Because before I do volume opt. I followed1. run[sp]_lapw : for normal scf with sp then saved with " save_lapw 2. I added SO with "initso_lapw" and " runsp_lapw -so" and saved3. LDA+U with "runsp lapw -orb -so" Next thing I want is to do volume optimization. But I am not sure whether I needs to use orb/so since I already added them? Or can I go directly to volume optimization with "runsp lapw -orb -so" skipping the three steps I mentioned above. I am sorry for my basic questions. Your answer helps me to do this correct. Thank you in advance Chami On Thursday, January 12, 2017 2:08 PM, "Fecher, Gerhard" wrote: Did you read the manual ? Which switches do you need for LDA + U etc. calculations ? Why don't you use them ? 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shaymlal dayananda [kcsdayana...@yahoo.com] Gesendet: Donnerstag, 12. Januar 2017 19:58 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] How to do volume optimization with HUbbard-U+SO+SP Dear Developers and WIEN2k users I am quite new to WIEN2k code even though have tried examples and have some basic idea how to use it. I need your help to solve my problem regarding a Hubbard U calculation. I tried to include hubbard-U correction in the volume optimization of U2Mo, an inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 and 6 eV) values to see how it affect to the lattice constant. I followed the following steps as in NiO example. 1. Normal SCF with spin polarization(SP) with GGA 2. then Scf+SP+U 3. then SCF+SP+U+SO 4. Next I did volume optimization and got the V0 for all the U up to 6 eV. But my problem is , I get the same lattice parameter for all the different U values which I was not expected. I am not sure whether my procedure is wrong. In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure whether this is the right command to include all SP+U+SO in the volume optimization) I appreciate if someone could advice me on this. Thank you Chami PhD candidate Kyushu University ___ 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] space group of the structure
Dear Users and developers Space group of my structure is 38 /C2mm (orthorhombic). But this is not in WIEN2k given space group. So what structure symmetry I should select? Thank you in advance Chami___ 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] Wien2k-parallel calculation
Dear developers I am using WIEN2k module which I am using is in a supercomputer located elseware and I remotely use it. I don't have a way to create my own machine files, instead I use prepared machine files by them. They have linked those scripts to my interface with different options. (such as 8core_168hrs, 16cores_168hrs, 8core_ 8hrs...etc) Then I select most suitable one to run my case. Now I was doing a volume optimization of my case with spin and spin polarization added. Since the calculation is quite big with my complex structure, I selected 32core_168 hrs machine file with 2048Mb memory. But my supercomputer supporter contacted me and told that even though I have requested 32 cores, that job is running only with a single core. What exactly he has written me is copied below. But I am not sure this. When I read roughly (I have only very little knowledge on this software installing side) the user guide what I understood is it is possible to run parallel with some MPI libraries. But I wanted to get this clarified from you. What he has said is .. I noticed that for the job you are running now you requested 32 cores but the executable is serial and is running on one core. With that said, for the schedule those requested resources count and can bring down the priority for your jobs because it is likeyou are using the whole 32 cores but for your computation you are just using one core. I checked the executable of wien2k, I find out that there are some of them parallel and others are serial. The parallel programs are those with 'mpi' in their name like (dstart_mpi hfc_mpi hf_mpi lapw0_mpi lapw1c_mpi lapw1_mpi lapw2c_mpi lapw2_mpi lapwso_mpi nmrc_mpi nmr_mpi). So the others are serial. If you pick one of the programs mentioned above (with mpi in their name), you can use one of the scripts (qsub48h_8c,qsub4h_8c, qsub72h_16c, qsub168h_8c, qsub168h_32c, qsub168h_64c, qsub8h_8c). Otherwise, if you pick another program (different from the previous ones), in this case, your program is serial and to run it, you can use the new script I just created (qsub168h_1c). It shouldappear already in your interface. Thank you for your time Chami ___ 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] Wien2k-parallel calculation
Dear Gain Abo Thank you very much for the reply. As you guessed correctly I have not added the option -p to the optimize.job Truly. , I didn't know I have to do that. Now I change my script as "runsp_lapw -p -ec 0.001" Please let me know whether that is correct? Thank you for your attention Chami On Tue, 2/28/17, Gavin Abo wrote: Subject: Re: [Wien] Wien2k-parallel calculation To: "A Mailing list for WIEN2k users" Date: Tuesday, February 28, 2017, 7:23 AM I'm doubtful that anyone can help with the information that you have provided. I assume those scripts like qsub168h_1c are calling your optimize.job file. If I remember correctly, the default optimize.job is generated from a template for a serial calculation. The first thing to check would likely be: did you add the -p switch to the run[sp]_lapw statement in the optimize.job file that you are using for the calculation? On 2/27/2017 11:08 AM, shaymlal dayananda wrote: > Dear developers > > I am using WIEN2k module which I am using is in a supercomputer > located elseware and I remotely use it. I don't have a way to create > my own machine files, instead I use prepared machine files by them. > They have linked those scripts to my interface with different options. > (such as 8core_168hrs, 16cores_168hrs, 8core_ 8hrs...etc) Then I > select most suitable one to run my case. > > Now I was doing a volume optimization of my case with spin and spin > polarization added. Since the calculation is quite big with my complex > structure, I selected 32core_168 hrs machine file with 2048Mb memory. > But my supercomputer supporter contacted me and told that even though > I have requested 32 cores, that job is running only with a single > core. What exactly he has written me is copied below. But I am not > sure this. When I read roughly (I have only very little knowledge on > this software installing side) the user guide what I understood is it > is possible to run parallel with some MPI libraries. But I wanted to > get this clarified from you. > > What he has said is .. > > I noticed that for the job you are running now you requested 32 cores > but the executable is serial and is running on one core. With that > said, for the schedule those requested resources count and can bring > down the priority for your jobs because it is like you are using the > whole 32 cores but for your computation you are just using one core. I > checked the executable of wien2k, I find out that there are some of > them parallel and others are serial. The parallel programs are those > with 'mpi' in their name like (*dstart_mpi hfc_mpi hf_mpi lapw0_mpi > lapw1c_mpi lapw1_mpi lapw2c_mpi lapw2_mpi lapwso_mpi nmrc_mpi > nmr_mpi*). So the others are serial. If you pick one of the programs > mentioned above (with mpi in their name), you can use one of the > scripts (*qsub48h_8c, qsub4h_8c, qsub72h_16c, qsub168h_8c, qsub168h_32c,** > qsub168h_64c, qsub8h_8c*). Otherwise, if you pick another program > (different from the previous ones), in this case, your program is > serial and to run it, you can use the new script I just created > (*qsub168h_1c*). It should appear already in your interface. > > Thank you for your time > > Chami -Inline Attachment Follows- ___ 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] problem in parallel mode calculation
Dear developers and users I was trying to do a volume optimization and scf calculation with spin polarization in parallel mode. But my both the jobs crashes and I got the following error file. However both cases run correctly when parallel mode is removed. 'LAPW2' - can't open unit: 30 'LAPW2' - filename: case.energyup_1 ** testerror: Error in Parallel LAPW2. Also in STDOUT , I see the following particular errors. ( ... bash: lapw1: command not found... . FERMI - Error grep: *scf1dn*: No such file or directory 0.381u 0.507s 1:12.66 1.2% 0+0k 128+1736io 1pf+0w Test-TiC-VOl-parallel.scf1dn_1: No such file or directory.. I copied my machine file and the job file here. But I think this is not correct and I am not sure whether I needs to have lines for lapw2 and lapwsp separately. Any help to get corrected this is highly appreciated. ".machnes" file.# lapw0:n024 n225 n220 n218 n045 n044 n043 n043 1:n024 1:n225 1:n220 1:n218 1:n045 1:n044 1:n043 1:n043 granularity:1 extrafine:1 .. job file is copied below. # example for 8 nodes #PBS -l procs=8 #PBS -l pmem=2048mb #PBS -l walltime=4:00:00 module load wien2k # change into your working directory cd $PBS_O_WORKDIR #start creating .machines cat $PBS_NODEFILE |cut -c1-6 >.machines_current aa=`cat .machines_current | wc -l` echo '#' > .machines # example for an MPI parallel lapw0 echo -n 'lapw0:' >> .machines i=1 while [ $i -lt $aa ] do echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines i=$((i+1)) done echo `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines #example for k-point parallel lapw1/2 i=1 while [ $i -le $aa ] do echo -n '1:' >>.machines head -$i .machines_current |tail -1 >> .machines i=$((i+1)) done echo 'granularity:1' >>.machines echo 'extrafine:1' >>.machines #define here your WIEN2k command Thank you Chami ___ 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] Optical property calculation when spin orbit added
Dear Prof. Blaha and developers. I am using Wien2k 14.1 version. I need to calculate the optical absorption spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling and hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U.Now I want to calculate the absorption spectrum. I followed the userguide and continued with the given steps (pg 173). But it gave me errors. When I go trough the forum, I noticed some steps are changed. But I couldn't catch the correct way. I tried several suggestions, but all failed. Could you please let me know the correct way to follow for absorption spectrum for a system with SP, SO and Hubbard-U added. ? Thank you in advance. Chami ___ 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] Fw: Optical property calculation when spin orbit added
Dear Dr. Karel Thank you very much for your support. I tried your method. But command " runsp_lapw -s lapw1 -e lcore -orb -so" didn't complete. The error is copied below. LAPW1 END 3730.384u 22.548s 1:02:35.44 99.9% 0+0k 112072+4310136io 8pf+0w LAPW1 END 3711.461u 21.067s 1:02:13.63 99.9% 0+0k 114088+4310888io 12pf+0w forrtl: severe (64): input conversion error, unit 5, file SCFsp-U-SO.inso Image PC Routine Line Source lapwso 00477C6A Unknown Unknown Unknown lapwso 00475867 Unknown Unknown Unknown lapwso 0041D3C8 init_ 124 init.F lapwso 00422A66 MAIN__ 185 lapwso.F lapwso 00404706 Unknown Unknown Unknown libc.so.6 2B6606CF8D1D Unknown Unknown Unknown lapwso 004045B9 Unknown Unknown Unknown 0.053u 0.021s 0:00.89 7.8% 0+0k 3032+16io 4pf+0w > stop error I already have completed and saved the SCF for spin polarized calculation with hubbard-U and SO. When I follow the interface it crashed at "view case.outputjoint". It says cann't open case.outputjoint Thank you for your great help. Chami From: Wien on behalf of Karel Vyborny Sent: Wednesday, July 5, 2017 7:33 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Optical property calculation when spin orbit added Hello Chami, here's an example of command sequence I used recently (using version 14) to calculate case.epsilonup with both SO and Hubbard U. init_lapw initso_lapw runsp_lapw -orb -so # edit case.in2c (replace TOT by FERMI) runsp_lapw -s lapw1 -e lcore -orb -so x optic -c -orb -so -up x joint -orb -so -up x kram -up Hope it helps. Ask me (preferably on my private email) if you also want to check the input files. Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Tue, 4 Jul 2017, shaymlal dayananda wrote: > Dear Prof. Blaha and developers. > > I am using Wien2k 14.1 version. I need to calculate the optical absorption > spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling > and hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U. > Now I want to calculate the absorption spectrum. I followed the userguide > and continued with the given steps (pg 173). But it gave me errors. When I > go trough the forum, I noticed some steps are changed. But I couldn't catch > the correct way. I tried several suggestions, but all failed. > > Could you please let me know the correct way to follow for absorption > spectrum for a system with SP, SO and Hubbard-U added. ? > > Thank you in advance. > > Chami > > > > ___ 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] Fw: Optical property calculation when spin orbit added
Dear Dr. Abo Thank you for your instruction. I already have tried that post in the forum. It also gave me the same error for "x lapwso -up". About the inso file; Yes I do have case.inso in the working directory and it is copied bellow. Please have a look on it and please tell me if something is wrong in it. In my system I have two uranium and five oxygen. If I am correct, I should not add RLO in optics, and so, I believe the last three lines are correct. WFFIL 4 1 0 llmax,ipr,kpot -12. 5. emin,emax (output energy window) 0. 1. 0. direction of magnetization (lattice vectors) NX number of atoms for which RLO is added NX1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0 number of atoms for which SO is switch off; atoms Thank you in advance. Chami On Thursday, July 6, 2017 12:35 PM, Gavin Abo wrote: It has been awhile such that I don't remember, but I believe it was recommended not to use runsp_lapw with "-s lapw1 -e lcore" anymore as seen in the post at [1] even though you still find a reference to it in the WIEN2k 17.1 usersguide under the optic section "8.17.1 Execution" on page 177 [2]. However, the above issue might come later after you have addressed the current problem. The error shows that there is a problem with your SCFsp-U-SO.inso. Do you still have the file in your WIEN2k working directory from when it was created by initso_lapw? Perhaps it got moved when you did the save_lapw. [1]http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf On 7/6/2017 9:25 AM, shaymlal dayananda wrote: Dear Dr. Karel Thank you very much for your support. I tried your method. But command " runsp_lapw -s lapw1 -e lcore -orb -so" didn't complete. The error is copied below. LAPW1 END 3730.384u 22.548s 1:02:35.44 99.9% 0+0k 112072+4310136io 8pf+0w LAPW1 END 3711.461u 21.067s 1:02:13.63 99.9% 0+0k 114088+4310888io 12pf+0w forrtl: severe (64): input conversion error, unit 5, file SCFsp-U-SO.inso Image PC Routine Line Source lapwso 00477C6A Unknown Unknown Unknown lapwso 00475867 Unknown Unknown Unknown lapwso 0041D3C8 init_ 124 init.F lapwso 00422A66 MAIN__ 185 lapwso.F lapwso 00404706 Unknown Unknown Unknown libc.so.6 2B6606CF8D1D Unknown Unknown Unknown lapwso 004045B9 Unknown Unknown Unknown 0.053u 0.021s 0:00.89 7.8% 0+0k 3032+16io 4pf+0w > stop error I already have completed and saved the SCF for spin polarized calculation with hubbard-U and SO. When I follow the interface it crashed at "view case.outputjoint". It says cann't open case.outputjoint Thank you for your great help. Chami From: Wien on behalf of Karel Vyborny Sent: Wednesday, July 5, 2017 7:33 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Optical property calculation when spin orbit added Hello Chami, here's an example of command sequence I used recently (using version 14) to calculate case.epsilonup with both SO and Hubbard U. init_lapw initso_lapw runsp_lapw -orb -so # edit case.in2c (replace TOT by FERMI) runsp_lapw -s lapw1 -e lcore -orb -so x optic -c -orb -so -up x joint -orb -so -up x kram -up Hope it helps. Ask me (preferably on my private email) if you also want to check the input files. Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Tue, 4 Jul 2017, shaymlal dayananda wrote: > Dear Prof. Blaha and developers. > > I am using Wien2k 14.1 version. I need to calculate the optical absorption > spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling > and hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U. > Now I want to calculate the absorption spectrum. I followed the userguide > and continued with the given steps (pg 173). But it gave me errors. When I > go trough the forum, I noticed some steps are changed. But I couldn't catch > the correct way. I tried several suggestions, but all failed. > > Could you please let me know the correct way to follow for absorption > spectrum for a system with SP, SO and Hubbard-U added. ? > > Thank you in advance. > > Chami __
[Wien] Fw: Optical property calculation when spin orbit added
Dear Dr. Abo Thank you very much for your advice. My calculation didn't crash when I change case.inso with NX=0 and deleting NX1.So far I have run : 1. SCF with sp/hubbard-U/SO2. x kgen -so#changed TOT to FERMI in case.in2c 3. x lapw1 -up 4. x lapw1 -dn 5. x lapwso -up 6. x lapw2 -so -fermi -up 7. x lapw2 -so -fermi -dn 8 x lcore -up 9. x lcore -dn Those jobs finished successfully. log file shows it (copied below) LAPW1 END 4878.000u 20.900s 1:21:40.75 99.9% 0+0k 0+5080656io 0pf+0w LAPW1 END 4740.017u 20.368s 1:19:21.83 99.9% 0+0k 0+5073720io 0pf+0w LAPWSO END 591.002u 11.949s 10:04.62 99.7% 0+0k 2920+17527328io 1pf+0w LAPW2 - FERMI; weighs written 0.638u 0.053s 0:01.05 64.7% 0+0k 0+11440io 0pf+0w LAPW2 - FERMI; weighs written 0.624u 0.055s 0:00.70 95.7% 0+0k 0+11440io 0pf+0w CORE END 0.060u 0.011s 0:00.11 63.6% 0+0k 0+760io 0pf+0w CORE END 0.050u 0.011s 0:00.18 33.3% 0+0k 0+760io 0pf+0w But now when "x opticc -so -orb -up " it keep crashing. I do not have case.vectorsoup file really. How I create it.? ERROR: 'OPTIC' - can't open unit: 10 'OPTIC' - filename: /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup 'OPTIC' - status: OLD form: UNFORMATTED I have case.inop in the folder. It is copied below. My system is orthorhombic, so I believe I have to get xx,yy,zz only. 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX 3 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 2 3 Re zz OFF ON/OFF writes MME to unit 4 I have other two questions too. Sorry for too many questions. But I really need to get confirm these. 1. In my case I have all spin/Hubbard-U/SO. So do I need to add "-so -orb" with kgen, lapw1 -up/dn and lapw2 -up/dn ?02. When compare userguide(PG177) with interface, in w2web there is an additional step to add both spins before "kram". So if it needs how do I do that when I run the commands through terminal? Thank you for your guidance.Chami ___ 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] Fw: Optical property calculation when spin orbit added
Dear Dr. Abo And Dr. Bhamu Thank you very much for your comments and advices. I was trying to follow your instructions and waited to see their results before to reply. After some efforts i could get case.vectorsoup, case.vectorsodn files are now in my working directory. But still they are empty. I am using remote computers and thus I do not have much freedom to do my own. Our supporter in the supercomputers adviced me not to add "export SCRATCH=./" as (according to him) it send the files to logging nodes. Instead he added "export SCRATCH=$PBS_O_WORKDIR" in my jobscript. This created the empty case.vectorsoup, case.vectorsodn in the working directory. Could you please tell me ; Is the requirement of "export SCRATCH=./" only to get those files to working directory or does it has any issue with those generated files. ??Further I do not see uplapwso.def in the directory!! Part of lapwso.def is below. 4 ,'NiO-14.in1', 'old', 'formatted',0 5 ,'NiO-14.inso', 'old', 'formatted',0 6 ,'NiO-14.outputso', 'unknown','formatted',0 8 ,'NiO-14.scfso', 'unknown','formatted',0 9 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectordn', 'old', 'unformatted',9000 10 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorup', 'unknown', 'unformatted',9000 18,'NiO-14.vspdn', 'old','formatted',0 19,'NiO-14.vspup', 'unknown','formatted',0 20 ,'NiO-14.struct', 'old', 'formatted',0 22,'NiO-14.vnsdn', 'old','formatted',0 23,'NiO-14.vnsup', 'unknown','formatted',0 41,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsodn', 'unknown','unformatted',9000 42,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup', 'unknown','unformatted',9000 44,'NiO-14.vect1', 'unknown','unformatted',9000 45,'NiO-14.normsodn', 'unknown','formatted',0 Thank you in advance. Chami On Sunday, July 9, 2017 10:10 AM, Gavin Abo wrote: You should be able to use "x optic -so [-up]" without "-c", because the x script part of the command should automatically detect and add it if it is needed [1]. If you are interested in the details of how that is done, I think it is lines 377 to 381 in the x_lapw script file of WIEN2k 17.1. Also, there should be no difference between "opticc" and "optic -c". As seen on line 139 in x_lapw, "-c" sets "cmplx = c". set cmplx = c On lines 422 to 423, "opticc" also sets "cmplx = c": else if ($command == opticc) then set cmplx = c So both "opticc" and "optic -c" will run the executable "opticc" as seen by lines 1027 to 1028: case optic: set exe = $command$cmplx$para as $command = optic and $cmplx = c such that $command$cmplx = opticc. [1]http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12330.html On 7/9/2017 9:15 AM, Dr. K. C. Bhamu wrote: A correction on "opticc": On the page number 176 of UG it is mentioned that: "In systems without inversion symmetry, the complex version opticc must be executed." On the page number 177 under the section 8.17.1, we see run optic: x opticc -so [-up]. So what have followed by Chami was okay. But, in many threads on the mailing list it is mentioned that for the complex system we do not need to add "-c: and recent versions of the Wien2k will take care of it. Also, when we run init_lapw for a simple case and a complex case, we see for "x dstart" that for simple systems wien2k consider only "x dstart" and for complex cases it includes "x dstart -c". Could you please tell me what is the difference between "opticc" and "optic -c". Do we really need to add "-c" with optic or the latest version of Wien2k will automatically take care about "-c" switch? Regards Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Sun, Jul 9, 2017 at 8:24 PM, Gavin Abo wrote: But now when "x opticc -so -orb -up " it keep crashing. I do not have case.vectorsoup file really. How I create it.? ERROR: 'OPTIC' - can't open unit: 10 'OPTIC' - filename: /scratch/10820461.yak.local/ SCFsp-U-SO.vectorsoup 'OPTIC' - status: OLD form: UNFORMATTED In "Table 4.3: Input and output files of main programs in an SCF cycle" on page 36 of the WIEN2k 17.1 usersguide [1] under the generates column for LAPWSO, you should see "case.vectorso" for the non-spin polarized case. From that, it could be inferred that "case.vectorsoup" is expected to be created by it for the spin-polarized case. So, it should have been created when you did "x lapwso -up". You might check SCRATCH in your .bashrc: username@computername:~/ wiendata/test$ grep "export SCRATCH" ~/.bashrc export SCRATCH=./ <- This is likely set to "/scratch/10820461.yak.local/" in your system instead of "./". Sometimes the SCRATCH may need to be set to "./" for some programs to work cor
Re: [Wien] Fw: Optical property calculation when spin orbit added
n instead of using 17.1. I mentioned before about some of the headaches of trying to maintain an old version of the code by yourself [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11071.html ]. On 7/12/2017 11:10 AM, shaymlal dayananda wrote: Dear Dr. Abo And Dr. Bhamu Thank you very much for your comments and advices. I was trying to follow your instructions and waited to see their results before to reply. After some efforts i could get case.vectorsoup, case.vectorsodn files are now in my working directory. But still they are empty. I am using remote computers and thus I do not have much freedom to do my own. Our supporter in the supercomputers adviced me not to add "export SCRATCH=./" as (according to him) it send the files to logging nodes. Instead he added "export SCRATCH=$PBS_O_WORKDIR" in my jobscript. This created the empty case.vectorsoup, case.vectorsodn in the working directory. Could you please tell me ; Is the requirement of "export SCRATCH=./" only to get those files to working directory or does it has any issue with those generated files. ?? Further I do not see uplapwso.def in the directory!! Part of lapwso.def is below. 4 ,'NiO-14.in1', 'old', 'formatted',0 5 ,'NiO-14.inso', 'old', 'formatted',0 6 ,'NiO-14.outputso', 'unknown','formatted',0 8 ,'NiO-14.scfso', 'unknown','formatted',0 9 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectordn', 'old', 'unformatted',9000 10 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorup', 'unknown', 'unformatted',9000 18,'NiO-14.vspdn', 'old','formatted',0 19,'NiO-14.vspup', 'unknown','formatted',0 20 ,'NiO-14.struct', 'old', 'formatted',0 22,'NiO-14.vnsdn', 'old','formatted',0 23,'NiO-14.vnsup', 'unknown','formatted',0 41,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsodn', 'unknown','unformatted',9000 42,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup', 'unknown','unformatted',9000 44,'NiO-14.vect1', 'unknown','unformatted',9000 45,'NiO-14.normsodn', 'unknown','formatted',0 Thank you in advance. Chami ___ 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] problem in DOS
Dear developers and users I did a electron DOS plot. But the total DOS in the plot is not equal to the sum of the DOS of other atoms in the system where it shouldn't be. I have attached the graph. I tried figure this out but couldn't guess anything. In my system, there are two U-atoms and three equal Si-atoms. Thank you inadvanceChami DOS.rar 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] question on optical property calculation
Dear Wien2k users I am little bit confused with the definition of the calculated optical property components. For instant, Im_epsilon_xx; what is the correct definition of this? Is this the "IM_epsilon along x-direction when the external electric field is parallel to x-direction?" Further, if I have added spin orbital coupling along [010] direction, does that definition to the Im_epsilon_xx change? I have another question regarding the SCISSOR_OPERATOR. When I think, this is used to match the band gaps when we have a smaller theoretical value than the experimental one. If anyone have some idea, please let me know whether it is a must for any semiconductor (metal oxide)? For my case my calculated band gap is greater than the experimental one. Is there a way to get this matched to the experimental one ? I am very much grateful for your help on the success of my project. Thank you in advanceChami ___ 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] Fw: Error in hub-U calculation
On Tuesday, June 19, 2018 5:52 PM, shaymlal dayananda wrote: Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually. I tested the scf calculation with " runsp_lapw -NI -p -ec 0.0001 -cc 0.001 ". It completed without problem. However for adding hubbard-U , job crashes. I have created case.indm, case.indmc and case.inorb file and used the command "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in Vorb" in uporb.error. I couldn't find any message in any relevant file. But it runs in single mode with "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001". Please help me to get corrected the parallel mode calculation. I appreciate any advice. I copied the dayfile and the uporb.def in my parallel mode calculation. case.dayfile is ; Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000 on gra144 with PID 28448 using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin start (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go) cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to go) > lapw0 -p (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT >2018 .machine0 : processors running lapw0 in single mode 8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w > orb -up -p (19:42:12) 0.000u 0.037s 0:00.13 23.0% 0+0k 7248+32io >23pf+0w error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed > stop error UPORB.DEF: 5,'UB-8.5-5000.inorb', 'old', 'formatted',0 6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0 9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0 10,'UB-8.5-5000.dmatup', 'unknown','formatted',0 20,'UB-8.5-5000.struct', 'old', 'formatted',0 31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0 32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0 12,'UB-8.5-5000.vorbup', 'unknown','formatted',0 13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0 14,'UB-8.5-5000.energyup_1', 'unknown','formatted',0 18,'UB-8.5-5000.vspup', 'unknown','formatted',0 21,'UB-8.5-5000.scforbup', 'unknown','formatted',0 50,'UB-8.5-5000.eeceup', 'unknown','formatted',0 ___ 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 in hub-U calculation
Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually. I tested the scf calculation with " runsp_lapw -NI -p -ec 0.0001 -cc 0.001 ". It completed without problem. However for adding hubbard-U , job crashes. I have created case.indm, case.indmc and case.inorb file and used the command "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in Vorb" in uporb.error. I couldn't find any message in any relevant file. But it runs in single mode with "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001". Please help me to get corrected the parallel mode calculation. I appreciate any advice. I copied the dayfile and the uporb.def in my parallel mode calculation. case.dayfile is ; Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000 on gra144 with PID 28448 using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin start (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go) cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to go) > lapw0 -p (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT >2018 .machine0 : processors running lapw0 in single mode 8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w > orb -up -p (19:42:12) 0.000u 0.037s 0:00.13 23.0% 0+0k 7248+32io >23pf+0w error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed > stop error UPORB.DEF: 5,'UB-8.5-5000.inorb', 'old', 'formatted',0 6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0 9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0 10,'UB-8.5-5000.dmatup', 'unknown','formatted',0 20,'UB-8.5-5000.struct', 'old', 'formatted',0 31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0 32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0 12,'UB-8.5-5000.vorbup', 'unknown','formatted',0 13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0 14,'UB-8.5-5000.energyup_1', 'unknown','formatted',0 18,'UB-8.5-5000.vspup', 'unknown','formatted',0 21,'UB-8.5-5000.scforbup', 'unknown','formatted',0 50,'UB-8.5-5000.eeceup', 'unknown','formatted',0 ___ 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 in hub-U
Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually. I tested the scf calculation with " runsp_lapw -NI -p -ec 0.0001 -cc 0.001 ". It completed without problem. However for adding hubbard-U , job crashes. I have created case.indm, case.indmc and case.inorb file and used the command "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in Vorb" in uporb.error. I couldn't find any message in any relevant file. But it runs in single mode with "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001". Please help me to get corrected the parallel mode calculation. I appreciate any advice. I copied the dayfile and the uporb.def in my parallel mode calculation. case.dayfile is ; Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000 on gra144 with PID 28448 using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin start (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go) cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to go) > lapw0 -p (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT >2018 .machine0 : processors running lapw0 in single mode 8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w > orb -up -p (19:42:12) 0.000u 0.037s 0:00.13 23.0% 0+0k 7248+32io >23pf+0w error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed > stop error UPORB.DEF: 5,'UB-8.5-5000.inorb', 'old', 'formatted',0 6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0 9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0 10,'UB-8.5-5000.dmatup', 'unknown','formatted',0 20,'UB-8.5-5000.struct', 'old', 'formatted',0 31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0 32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0 12,'UB-8.5-5000.vorbup', 'unknown','formatted',0 13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0 14,'UB-8.5-5000.energyup_1', 'unknown','formatted',0 18,'UB-8.5-5000.vspup', 'unknown','formatted',0 21,'UB-8.5-5000.scforbup', 'unknown','formatted',0 50,'UB-8.5-5000.eeceup', 'unknown','formatted',0 ___ 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] error in hub-U
Dear Prof. Blaha and Gavin Thank you for your valuable comments. I followed them but I am not successful yet.>>>>>I am copying case.inorb and case.indmc here. In my system there are two types of U (atom1 and atom 2) and I want to add Hub-U in their f-shells. Please let me know if there are issues in it. CASE.indmc-12. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index CASE.inorb 1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 2 1 3 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.3307 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.3307 0.00 U J >>>>>>I have attached the job script here with. It has slurm error file. >>>>>>But it doesn't have any clue. (Please see below) Unloading module: Wien2k - Version 17.1 - (Release: 4. July 2017). Loading module: Wien2k - Version 17.1 - (Release: 4. July 2017). Thu Jun 21 13:05:40 EDT 2018 >>>>>I tested what Prf.Blaha has said about dmat files. But no change happened >>>>>after coping *dmat* and rerun. >>>>my case.dayfile shows below Calculating T6 in /scratch/WIEN2k17/TEST/T6 on gra770 with PID 10447 using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin start (Thu Jun 21 13:05:40 EDT 2018) with lapw0 (140/99 to go) cycle 1 (Thu Jun 21 13:05:40 EDT 2018) (140/99 to go) > lapw0 -p (13:05:40) starting parallel lapw0 at Thu Jun 21 13:05:41 EDT >2018 .machine0 : processors running lapw0 in single mode 8.385u 0.319s 0:09.96 87.2% 0+0k 161720+12104io 648pf+0w > orb -up -p (13:05:51) 0.001u 0.019s 0:00.12 8.3% 0+0k 7248+32io >23pf+0w error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed > stop error >>>>STDOUT is as below. the case.energyup_1 is empty . LAPW0 END forrtl: severe (24): end-of-file during read, unit 14, file /scratch/WIEN2k17/TEST/T6/T6.energyup_1 Image PC Routine Line Source orb 004166C8 Unknown Unknown Unknown orb 0043 Unknown Unknown Unknown orb 0040AB4A init_ 279 init.f orb 00402C65 MAIN__ 103 main.f orb 004027AE Unknown Unknown Unknown libc.so.6 2AAC761432E0 Unknown Unknown Unknown orb 004026AA Unknown Unknown Unknown > stop error Thank you Daya On Wednesday, June 20, 2018 6:17 AM, Gavin Abo wrote: Hi, You seem to have sent this once: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17580.html Twice: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html Three times: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17584.html The "Error in Vorb" error is usually due to something wrong with your case.inorb or case.indm(c) file: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17583.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10408.html Another possible cause of the "Error in Vorb" error might be a problem with the dmat files: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html Did you check the standard error/output files for any forrtl errors [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17585.html ]? Kind Regards, Gavin On 6/19/2018 11:15 PM, shaymlal dayananda wrote: Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually. I tested the scf calculation with " runsp_lapw -NI -p -ec 0.0001 -cc 0.001 ". It completed without problem. However for adding hubbard-U , job crashes. I have created case.indm, case.indmc and case.inorb file and used the command "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in Vorb" in uporb.error. I couldn't find any message in any relevant file. But it runs in single mode with "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001". Please help me to get corrected the parallel mode calculation. I appreciate any advice. I cop
[Wien] Error in Hub-U calculation
Dear Prof.Blaha This is a reply to my original question https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html, But I couldn't directly send the reply because it went for moderator approval two times and didn't appear in the mailing list. So I am sending this as a new mail. Sorry for the incontinence and I am waiting for your reply. Thank you for your reply, I tried your instructions, but I am afraid that I am still getting the same error. This is what I did1. I copied case.energyup/dn as case.energyup_1/dn_12 copied case.dmatup_old and case.dmatup_old to case.dmatup and case.dmatup3. removed *.bro* ( But there were no files) And rerun the job script. But again I got the same error I got before. I noticed that now the energyup_1 file is empty again and case.enegydn_1 is missing. I repeated this in fresh directory, but nothing changes. My lapw with spin polarization runs without any problem. Only this hubard U inclusion gives troubles. Can this be an issue with my job script (attached in the previous reply) or installation? Thank you and I appreciate your valuable advice and support. Daya___ 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 in Hub-U calculation
Dear Prof. Blaha Thank you for your reply, I tried your instructions, but I am afraid that I am still getting the same error. This is what I did1. I copied case.energyup/dn as case.energyup_1/dn_12 copied case.dmatup_old and case.dmatup_old to case.dmatup and case.dmatup3. removed *.bro* ( But there were no files) And rerun the job script. But again I got the same error I got before. I noticed that now the energyup_1 file is empty again and case.enegydn_1 is missing. I repeated this in fresh directory, but nothing changes. My lapw with spin polarization runs without any problem. Only this hubard U inclusion gives troubles. Can this be an issue with my job script (attached in the previous reply) or installation? Thank you and I appreciate your valuable advice and support.I am re-sending this mail since I didn't get any reply yet. My apology about that. Daya___ 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] Error in Hub-U calculation
Dear William It is a error (messed up with another case.dayfile ) in the mail when I copy the day file to the mail, other than that , the problem and the errors are the same. Thank youDaya ___ 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] Dielectric Constant
Dear Developers and users I am interested in calculating dielectric constant of several higher oxides. Can I know which component of dielectric constant (electronic or ionic or total) can be calculated by using WIEN2k.? Also when will you release the new version of WIEN2k? Thank you Daya ___ 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 in Hub-U calculation
On Tuesday, August 7, 2018 12:41 PM, shaymlal dayananda wrote: Dear Developers and users I am in a trouble that I could not recover my problem yet. I tried all of your suggestions. I am summarizing them below. 1. I finished runsp_lapw -NI -p -ec 0.0001 correctly and saved the files. 2. I added case.indmc and case.inorb files ( I have copied them one of previous emails)3. submitted the job runsp_lapw -NI -p -dm -orb -ec 0.0001 4. This job stopped with the same previous errors. Anyway I am coping them again along with case.vorbdef STDOUT cp: cannot create regular file '/localscratch//.tmp_lapw1para.30532': Permission denied cp: cannot stat '/localscratch//.tmp_lapw1para.30532': No such file or directory /localscratch//.tmp_testpara_new.30532_2: Permission denied. grep: /localscratch//.tmp_lapw1para.30532: No such file or directory cut: /localscratch//.tmp_testpara_new.30532_2: No such file or directory forrtl: severe (24): end-of-file during read, unit 7, file /scratch/WIEN2k17/TEST/T-hubU/T-hubU.vorbup Image PC Routine Line Source lapw1c 00461858 Unknown Unknown Unknown lapw1c 00497DDA Unknown Unknown Unknown lapw1c 0042C543 inilpw_ 276 inilpw.f lapw1c 0042F302 MAIN__ 42 lapw1_tmp_.F lapw1c 00403FEE Unknown Unknown Unknown libc.so.6 2AD5081B12E0 Unknown Unknown Unknown lapw1c 00403EEA Unknown Unknown Unknown 5. next I tried: energyup/dn copied to energyup_1/dn_1, all dmat* removed and then tried runsp_lapw -NI -p -dm -orb -ec 0.0001 But it gave me the same error. I has changed the energyup_1/dn_1 (empty now) 6. I tried running x lapw1 with deleting dmat* as William as sugested, but this also leads for the same error as I have given in 5. above. I am very much appreciate if anyone give the correct way to do hubbard U included PARALLEL calculation with Wien2k 17.1. I have asked our supercomputers to install the latest version. But due to internal issue this will be late more than two months more. I cannot wait that long. Thank you Daya On Tuesday, June 26, 2018 2:52 PM, William Lafargue-dit-Hauret wrote: Did you try to add "-s lapw1" in your command line dedicated to the DFT+U calculation ? Remove any *dmat* files before. W. Le 26/06/2018 à 22:46, shaymlal dayananda a écrit : Dear William It is a error (messed up with another case.dayfile ) in the mail when I copy the day file to the mail, other than that , the problem and the errors are the same. Thank you Daya ___ 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 -- William LAFARGUE-DIT-HAURET PhD Student -- Institut des Sciences Chimiques de Rennes UMR 6226 Equipe Chimie Théorique Inorganique Université de Rennes 1 - Campus de Beaulieu 35042 Rennes, France Building 10B, Desk 211 Phone: +33 (0)2.23.23.57.91 Email: william.lafargue-dit-hau...@univ-rennes1.fr ___ 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] question about submitting job to the queue
Dear developers and users I have a problem regarding the job script used to send the calculation to the queuing system. I know that the formal job script for SRUM system is similar to the one provided in the link here. http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html However the job runs with a simple script as below. Can someone tell me if there is anything wrong with the results from the second script? #!/bin/bash #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --mem=1000 #SBATCH --time=00-04:00 # time (DD-HH:MM) module use /home/$USER/modulefiles module load wien2k/18.2 runsp_lapw -p -i 40 -ec 0.0001 Thank you for your attention Daya ___ 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] creating a supercell
Dear developers and users I need to generate a supercell for a CYZ structure for workfunction calculation with WIEN2k 18.2.However "supercell" program in Wien2k does not support this group. Hence I found two other methods to create the supercell. one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 and then to add 30 bohr vacuum to the y-axis direction. In the second method, by using METADISE code, I can create a surface along 010 and then the supercell based on that and add the vacuum. I felt that VESTA method is easy to do. But I am bit hesitated if I am has a wrong structure with VESTA (missing symmetry or anything). Can someone please let me know, if you know, which is the correct way? or what is wrong with VESTA method? I am waiting for your answer to continue my calculation Thank you for your valuable comments Daya ___ 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] creating a supercell
Dear Prof. L. Marks Thank you very much for quick response. This is a (semiconductor) oxide. Can you please let me know the correct way I have to follow to create this structure with vaccuum,? any code, etc.? My target is calculating the "work function". Thank you in advance Daya On Friday, October 19, 2018 2:25 PM, Laurence Marks wrote: Is this a metal, single element compound or an oxide (insulator)? If it is a compound probably none of the methods is right. Otherwise all are equally right or wrong. (30 bohr seems to be anomalously large.) On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda wrote: Dear developers and users I need to generate a supercell for a CYZ structure for workfunction calculation with WIEN2k 18.2.However "supercell" program in Wien2k does not support this group. Hence I found two other methods to create the supercell. one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 and then to add 30 bohr vacuum to the y-axis direction. In the second method, by using METADISE code, I can create a surface along 010 and then the supercell based on that and add the vacuum. I felt that VESTA method is easy to do. But I am bit hesitated if I am has a wrong structure with VESTA (missing symmetry or anything). Can someone please let me know, if you know, which is the correct way? or what is wrong with VESTA method? I am waiting for your answer to continue my calculation Thank you for your valuable comments Daya -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, www.cfw.org/100-percentCo-Editor, Acta Cryst A___ 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] creating a supercell
Dear Prof. L. Marks Thank you again. I will go through this. Daya On Friday, October 19, 2018 2:53 PM, Laurence Marks wrote: I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides it is not so easy! On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda wrote: Dear Prof. L. Marks Thank you very much for quick response. This is a (semiconductor) oxide. Can you please let me know the correct way I have to follow to create this structure with vaccuum,? any code, etc.? My target is calculating the "work function". Thank you in advance Daya On Friday, October 19, 2018 2:25 PM, Laurence Marks wrote: Is this a metal, single element compound or an oxide (insulator)? If it is a compound probably none of the methods is right. Otherwise all are equally right or wrong. (30 bohr seems to be anomalously large.) On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda wrote: Dear developers and users I need to generate a supercell for a CYZ structure for workfunction calculation with WIEN2k 18.2.However "supercell" program in Wien2k does not support this group. Hence I found two other methods to create the supercell. one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 and then to add 30 bohr vacuum to the y-axis direction. In the second method, by using METADISE code, I can create a surface along 010 and then the supercell based on that and add the vacuum. I felt that VESTA method is easy to do. But I am bit hesitated if I am has a wrong structure with VESTA (missing symmetry or anything). Can someone please let me know, if you know, which is the correct way? or what is wrong with VESTA method? I am waiting for your answer to continue my calculation Thank you for your valuable comments Daya -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D:MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, www.cfw.org/100-percentCo-Editor, Acta Cryst A___ 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 -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, www.cfw.org/100-percentCo-Editor, Acta Cryst A___ 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] GLLB-SC potential
Dear Dr. Tran or any developer/user I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method" section. I followed the following steps with TiC structure. 1. After creating the structure, I initialized the structure and did "runsp_lapw -i 100 -ec 0.0001"2. save_lapw PBE3 changed the TiC.in0 added VX_GLLBSC and VC_PBE for EX and EC switches4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp5. runsp_lapw -gllb -i 150 But this creates an error as opied below: TiC-GLLB]$ run_deltagllb_lapw -sp LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source mixer 0050CD7D Unknown Unknown Unknown mixer 0050AC17 Unknown Unknown Unknown mixer 004C56B4 Unknown Unknown Unknown mixer 004C54C6 Unknown Unknown Unknown mixer 0046D906 Unknown Unknown Unknown mixer 00474EF0 Unknown Unknown Unknown Unknown 2B017319EE90 Unknown Unknown Unknown mixer 00427A23 setn_ 1 setn.f mixer 00415CDE MAIN__ 1287 mixer.F mixer 0040316E Unknown Unknown Unknown libc.so.6 2B0177CC82E0 Unknown Unknown Unknown mixer 0040306A Unknown Unknown Unknown > stop error ERROR status I couldn't figure out how to solve this. I couldn't find any online resource for this and please let me know why this happens and how to solve it. I have wien2k 18.2 installed. Thank you On Sunday, November 25, 2018 11:12 AM, "t...@theochem.tuwien.ac.at" wrote: Dear WIEN2k users, For those who are interested in the GLLB-SC potential for the calculation of the band gap, I attached a modified version of the script run_deltagllb_lapw (used for the calculation of the discontinuity). It is necessary to use this new version of the script if the band structure or DOS is calculated just after run_deltagllb_lapw was executed, otherwise the results (for the BS or DOS) will be wrong. For more details about the GLLB-SC potential, see the user's guide or our recent paper: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802 F. Tran___ 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] GLLB-SC potential
Dear Dr. Tran Thank you very much for your instructions! I tried with MgO case. With it I could get delta_x following the steps below. But still I couldn't get correct all the steps in userguide. Please have a look below and let me know whether I am doing correct or what is wrong. 1. run_lapw -i 50 -ec 0.0001"2. save_lapw PBE3 changed the MgO.in0 >>>> as you said, the top line changed to TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 4. cp $WIENROOT/SRC-templates/template.in_vresp MgO.inm_vresp5. run_lapw -gllb -i 150 6. save_lapw GLLB7 run_deltagllb_lapw This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed. [ADC@login2 MgO]$ run_deltagllb_lapw LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END MIXER END ec cc and fc_conv 0 1 1 > energy in SCF NOT CONVERGED LAPW2 END 0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w LAPW0 END 1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w [ADC@login2 MgO]$ x lapw2 -all X Y forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2 Image PC Routine Line Source lapw2 004888FE Unknown Unknown Unknown lapw2 004B1648 Unknown Unknown Unknown lapw2 00456579 MAIN__ 330 lapw2_tmp_.F lapw2 004046AE Unknown Unknown Unknown libc.so.6 2AAD499612E0 Unknown Unknown Unknown lapw2 004045AA Unknown Unknown Unknown 0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def failed I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the "rundeltagllb_lapw". Please clear this. Also please let me know whether it is okay to do this delta_x correction including -so and -orb options included.? Thank you Shayam On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" wrote: Hi, For me your TiC example works (mixer does not crash). Maybe try again in a new directory. Beside this, you should correct a few things in your steps: 1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic. 2) For the GLLB-SC calculation, the first line of case.in0 should be TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 3) use also -ec 0.0001 when running the GLLB-SC calculation 4) For metals (like TiC) run_deltagllb_lapw is useless because the discontinuity is zero. F. Tran On Friday 2018-12-07 22:14, shaymlal dayananda wrote: >Date: Fri, 7 Dec 2018 22:14:39 >From: shaymlal dayananda >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >Subject: Re: [Wien] GLLB-SC potential > >Dear Dr. Tran or any developer/user > >I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA >calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC >method" >section. I followed the following steps with TiC structure. > >1. After creating the structure, I initialized the structure and did >"runsp_lapw -i 100 -ec 0.0001" >2. save_lapw PBE >3 changed the TiC.in0 >>>> added VX_GLLBSC and VC_PBE for EX and EC switches >4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp >5. runsp_lapw -gllb -i 150 > > > >But this creates an error as opied below: > >TiC-GLLB]$ run_deltagllb_lapw -sp > LAPW0 END > LAPW1 END > LAPW1 END > LAPW2 END > LAPW2 END > CORE END > CORE END > MIXER END >forrtl: severe (174): SIGSEGV, segmentation fault occurred >Image PC Routine Line Source >mixer 0050CD7D Unknown Unknown Unknown >mixer 0050AC17 Unknown Unknown Unknown >mixer 004C56B4 Unknown Unknown Unknown >mixer 004C54C6 Unknown Unknown Unknown >mixer 0046D906 Unknown Unknown Unknown >mixer 00474EF0 Unknown Unknown Unknown >Unknown 2B017319EE90 Unknown Unknown Unknown >mixer 00427A23 setn_ 1 setn.f >mixer 00415CDE MAIN__ 1287 mixer.F >mixer 0040316E Unknown Unknown Unknown >libc.so.6 2B0177CC82E0 Unknown Unknown Unknown >mixer 0040306A Unknown Unknown Unknown > >> stop error
[Wien] Qestion about DOS results
Dear developers and users I calculated the DOS for my system including spin polarization, hubbard U and SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( in literature they have a difference). But as in the attached picture I am getting both are almost the same. Can you please let me know whether I can accept this or not? My system is in FM conditions and have 7 atoms with two types. Type 1 is magnetic, I defined type1-atom1 > spin UP and type1-atom2> spin DN , during the initialization. Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.1 -cc 0.0001" and completed without any error. Then for DOS, I followed the steps below and no errors it completed. x lapw1 -up -orb -p x lapw1 -dn -orb -p x lapwso -up -p -orb x lapw2 -qtl -so -up -p #Edited int filex tetra -up -sox lapw1 -dn -orb -p x lapw1 -up -orb -p x lapw2 -qtl -so -dn -p #edit int x tetra -dn -so Thank you very much Shayam ___ 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] GLLB-SC potential
Dear Dr. Tran I have a follow up question about the script you have provided for DOS. I am not clear how to use it. I usually do DOS as a batch job submission to the queue in our computer system. ( all the steps submit through a script) So after gllb, what I should do for DOS with gllb values included? Can I do this manually by shifting the conduction band minimum obtained from PBE calculation by a value of delta_x ? Thank you Shyam On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda wrote: Dear Dr. Tran Thank you very much. I got it. On Saturday, December 8, 2018 6:39 PM, shaymlal dayananda wrote: Dear Dr. Tran Thank you very much for your instructions! I tried with MgO case. With it I could get delta_x following the steps below. But still I couldn't get correct all the steps in userguide. Please have a look below and let me know whether I am doing correct or what is wrong. 1. run_lapw -i 50 -ec 0.0001"2. save_lapw PBE3 changed the MgO.in0 >>>> as you said, the top line changed to TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 4. cp $WIENROOT/SRC-templates/template.in_vresp MgO.inm_vresp5. run_lapw -gllb -i 150 6. save_lapw GLLB7 run_deltagllb_lapw This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed. [ADC@login2 MgO]$ run_deltagllb_lapw LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END MIXER END ec cc and fc_conv 0 1 1 > energy in SCF NOT CONVERGED LAPW2 END 0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w LAPW0 END 1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w [ADC@login2 MgO]$ x lapw2 -all X Y forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2 Image PC Routine Line Source lapw2 004888FE Unknown Unknown Unknown lapw2 004B1648 Unknown Unknown Unknown lapw2 00456579 MAIN__ 330 lapw2_tmp_.F lapw2 004046AE Unknown Unknown Unknown libc.so.6 2AAD499612E0 Unknown Unknown Unknown lapw2 004045AA Unknown Unknown Unknown 0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def failed I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the "rundeltagllb_lapw". Please clear this. Also please let me know whether it is okay to do this delta_x correction including -so and -orb options included.? Thank you Shayam On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" wrote: Hi, For me your TiC example works (mixer does not crash). Maybe try again in a new directory. Beside this, you should correct a few things in your steps: 1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic. 2) For the GLLB-SC calculation, the first line of case.in0 should be TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 3) use also -ec 0.0001 when running the GLLB-SC calculation 4) For metals (like TiC) run_deltagllb_lapw is useless because the discontinuity is zero. F. Tran On Friday 2018-12-07 22:14, shaymlal dayananda wrote: >Date: Fri, 7 Dec 2018 22:14:39 >From: shaymlal dayananda >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >Subject: Re: [Wien] GLLB-SC potential > >Dear Dr. Tran or any developer/user > >I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA >calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC >method" >section. I followed the following steps with TiC structure. > >1. After creating the structure, I initialized the structure and did >"runsp_lapw -i 100 -ec 0.0001" >2. save_lapw PBE >3 changed the TiC.in0 >>>> added VX_GLLBSC and VC_PBE for EX and EC switches >4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp >5. runsp_lapw -gllb -i 150 > > > >But this creates an error as opied below: > >TiC-GLLB]$ run_deltagllb_lapw -sp > LAPW0 END > LAPW1 END > LAPW1 END > LAPW2 END > LAPW2 END > CORE END > CORE END > MIXER END >forrtl: severe (174): SIGSEGV, segmentation fault occurred >Image PC Routine Line Source >mixer 0050CD7D Unknown Unknown Unknown >mixer 0050AC17 Unknown Unknown Unknown >mixer 004C56B4 Unknown Unknown Unknown >mixer 004C54C6 Unknown Unknown Unknown >
Re: [Wien] Qestion about DOS results
Dear Dr. Tran Here is what I have in end of the case.scf SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.25122 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.00322 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.71935 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00020 :MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.02600 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.02001 :MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.00944 :MMI007: MAGNETIC MOMENT IN SPHERE 7 = -0.01229 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 1.57103 For 3,4,5,6,7 atoms I have given non-magnetic condition. For 1st and 2nd I selected spin-up. There are actually two type-2 atoms in the case. So this shows FM states.(if I am correct) Thank you On Sunday, December 9, 2018 9:48 AM, "t...@theochem.tuwien.ac.at" wrote: What is the magnetic state that you obtained at the end of the calculation? Is it really FM? What are the values of the magnetic moments (:MMI in case.scf)? On Sunday 2018-12-09 13:36, shaymlal dayananda wrote: >Date: Sun, 9 Dec 2018 13:36:09 >From: shaymlal dayananda >Reply-To: A Mailing list for WIEN2k users >To: A. Mailing List for WIEN2k Users >Subject: [Wien] Qestion about DOS results > >Dear developers and users > >I calculated the DOS for my system including spin polarization, hubbard U and >SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( >in literature they have a difference). But as in the attached picture I am >getting both are almost the same. >Can you please let me know whether I can accept this or not? My system is in >FM conditions and have 7 atoms with two types. Type 1 is magnetic, I defined >type1-atom1 > spin UP and type1-atom2> spin DN , during the initialization. > >Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.1 -cc 0.0001" >and completed without any error. > >Then for DOS, I followed the steps below and no errors it completed. > >x lapw1 -up -orb -p >x lapw1 -dn -orb -p >x lapwso -up -p -orb >x lapw2 -qtl -so -up -p >#Edited int file >x tetra -up -so >x lapw1 -dn -orb -p >x lapw1 -up -orb -p >x lapw2 -qtl -so -dn -p >#edit int >x tetra -dn -so > > >Thank you very much > >Shayam > > > > > > > > >___ 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] GLLB-SC potential
Dear Dr. Tran and Dr. G.Abo Thank you for your reply. I noticed in :log that it has already completed with "Sat Dec 8 19:20:32 EST 2018> (x) lapw2 -all .5671450153 .5672550153" Thank you Shyam On Sunday, December 9, 2018 9:45 AM, Gavin Abo wrote: FYI, that error is probably because X and Y have not been replaced by numbers like: x lapw2 -all 0.691 0.692 For the X and Y values used in your case, you might try checking the :log file after running "run_deltagllb_lapw". You will probably see something different from but similar to: > (run_lapw) options: -deltaglib -i 1 -NI ... (x) lapw2 -all .6936650084 .6937750084 ... But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed. [ADC@login2 MgO]$ x lapw2 -all X Y forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2 Image PC Routine Line Source lapw2 004888FE Unknown Unknown Unknown lapw2 004B1648 Unknown Unknown Unknown lapw2 00456579 MAIN__ 330 lapw2_tmp_.F lapw2 004046AE Unknown Unknown Unknown libc.so.6 2AAD499612E0 Unknown Unknown Unknown lapw2 004045AA Unknown Unknown Unknown 0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def failed ___ 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] Qestion about DOS results
Dear Prof. Peter Sorry for the unclear explanation about magnetic moment. I have two types of atoms (1,2 atoms are of type-1 and 3,4,5,6,7 are of type-2). I started the calculation giving atom1-UP, atom2-UP and 3,4,5,6,7 are non magnetic. I have applied hubbard-U to the f-shell of 1,2 atoms. at the end of the calculation I received the moment as given in the previous email. I want to note that there are multiplicity for the atoms 2, 4,6 and 7. So actual number of atoms in the system is 11 as below Atoms 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7 Thank you, I will follow the exercise example for DOS . Shayam On Sunday, December 9, 2018 3:19 PM, Peter Blaha wrote: Your sequence to calculate the DOS is completely wrong. See comments below. And your comments about the magnetic atoms are not consistent with the results of the :MMI. It appears that atom 2 is magnetic, not atom 1 ?? Did you apply U for atoms 2 ??? Please try the NiO example from the workshop exercises to understand how to run GGA+U calculations. Am 09.12.2018 um 13:36 schrieb shaymlal dayananda: > Dear developers and users > > I calculated the DOS for my system including spin polarization, hubbard > U and SOC. I expected to have a difference between the spin-UP-DOS and > spin-DN-DOS ( in literature they have a difference). But as in the > attached picture I am getting both are almost the same. Can you please > let me know whether I can accept this or not? My system is in FM > conditions and have 7 atoms with two types. Type 1 is magnetic, I > defined type1-atom1 > spin UP and type1-atom2> spin DN , during the > initialization. > > Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.1 -cc > 0.0001" and completed without any error. > > Then for DOS, I followed the steps below and no errors it completed. > > x lapw1 -up -orb -p # remove -orb, you are double counting U > x lapw1 -dn -orb -p # remove -orb > x lapwso -up -p -orb > x lapw2 -qtl -so -up -p > #Edited int file > x tetra -up -so > x lapw1 -dn -orb -p # why would you run lapw1 again ?? > x lapw1 -up -orb -p # don't do it > x lapw2 -qtl -so -dn -p > #edit int > x tetra -dn -so > > > Thank you very much > > Shayam > > > > > > > > > ___ > 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Qestion about DOS results
Dear Prof. Peter, Gerhard and Lyudmila I little bit confused with the comments about my calculation. I actually have a semiconductor system of U(2 atoms)-O (5 atoms). I defined the spin as UP-for both U atoms and non-for O atoms. Here I am giving the case.inst file for your consideration. U Rn 3 5, 3,3.0 N 5, 3,0.0 N 6, 2,1.0 N 6, 2,0.0 N 7,-1,1.0 N 7,-1,1.0 N U Rn 3 5, 3,3.0 N 5, 3,0.0 N 6, 2,1.0 N 6, 2,0.0 N 7,-1,1.0 N 7,-1,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N 2,-2,1.0 N END of input (instgen_lapw) Please show me if this is wrong Thank you Shayam On Tuesday, December 11, 2018 4:14 AM, "Fecher, Gerhard" wrote: Dear Lyudmila, that's a strange remark, it means, if I change the structure and the type of atoms the result becomes different, but it means nothing if I don't know the structure and the elements I also wonder what " ferromagnetic and nonmagnetic elements" should be and why you have a ferromagnetic order in cases where the magnetic moments have opposite signs (atoms 1/2 and 7/8 in your example). seems there is some confusion with physical concepts this is a ferrimagnet (i not o). The behaviour of the magnetic moments of alloys is very often in accordance with the so called Slater Pauling rule that is, the total moment depends on the number of valence electrons and the individual moments are adjusted to result in the correct total moment. For localized moment systems it is caused by a trapping of the Fermi energy in a minimum of the density of states for minority (or majority) electrons. Maybe this explains your observation. It's not a miracle, it's physics. 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lyudmila Dobysheva [lyuk...@mail.ru] Gesendet: Dienstag, 11. Dezember 2018 08:33 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Qestion about DOS results > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda: :MMI001: in 1=-0.00322 :MMI002: in 2= 0.71935 :MMI003: in 3=-0.00020 NM ... 10.12.2018 10:43, Peter Blaha wrote: > I don't know the details, but for me it seems very unlikely, that the > calculations are ok with these moments . Details are important. Once I had a study with an idea of the magnetic moment dependence on the environment. You can see result for a system with a ferromagnetic and a nonmagnetic elements. Number 3 and 4 are NM, rest are FM: :MMI001: in 1= 2.69759 :MMI002: in 2= 2.60331 :MMI003: in 3=-0.02591 NM :MMI004: in 4=-0.01019 NM :MMI005: in 5= 1.12279 :MMI006: in 6= 0.34180 :MMI007: in 7=-0.05635 <---! :MMI008: in 8=-0.07717 <---! The same structure and lattice parameter and another NM element: :MMI001: in 1= 2.21855 :MMI002: in 2= 2.07591 :MMI003: in 3=-0.00358 NM :MMI004: in 4= 0.00406 NM :MMI005: in 5= 0.66093 :MMI006: in 6=-0.08633 <---! :MMI007: in 7=-0.44927 :MMI008: in 8=-0.74394 Best regards Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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 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] Qestion about DOS results
Dear all Sorry, my reply to the original mail chain is waiting for the moderator approval! So I am sending this as a new email. I have actually considered hubard-U (4.5 eV is included) and spin orbital coupling also added. My structure is U3O8, case.indmc -12. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L, L1 2 1 3 index of 1st atom, number of L, L1 0 0 krad, kls case.inorb 1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 2 1 3 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.3307 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.3307 0.00 U J I am having a followup question for your comments.1. Can I conclude FM for my system? because: atom-1(uranium1) is non-magnetic, atom-2 uranium (multiplicity is 2 for this atom) has a magnetic moment of 0.71935. These two uranium has parallel magnetism. 2. This system is U3O8, (not U2O5). It has only 11 atoms in the unit cell as 1 (U), 2(U), 2(U), 3(O), 4(O), 4(O), 5 (O), 6(O), 6(O), 7(O), 7(O).With this, is this possible to accept the obtained DOS?(And do we necessarily should get different DOS for FM/AFM cases for their spin UP/DN cases? Thank you Shayam___ 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