Re: [Wien] Coefficients in SOC calculations
Hi, No, the vect-arrays in lapwso are the coefficients in the basis of the scalar-relativistic orbitals. That's probably not what you want. From lapwso.def you can see that the unit 42 (41) are the case..vectorso files. They are written in kptout.F Check for unformatted writes to ms or mfile like: write(mfile)(kt(1,i),kt(2,i),kt(3,i),i=1,nv(is)+nnrlo) (K-vectors) or write(ms)j,en(j) (eigenvalues) or write(ms)(vt(i),i=1,nv(isi)+nnrlo) rearranged coefficients in APW basis There is a commented formatted write, but please use a different number (not just mr+10), because this is already used) On 11/13/2013 06:21 PM, Kyohn Ahn wrote: Dear WIEN2k users, I hope to obtain the coefficients for eigenvectors in case of including spin-orbit coupling, and have read below comments. # http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01780.html # http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07304.html In LAPW1, I checked that Z(NV,NE) (or ZLOCAL) in wfpnt.F has the informations and will be printed out like below. (with the option WFPRI) RECIPROCAL LATTICE VECTORS 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY ... -2 0 0 0.275695 0.258192 0.00 0.102118 -0.499471 -0.566221 ... 0 0 0 0.275695 -0.258192 0.00 0.102118 -0.499471 0.566221 ... -1 -1 -1 0.259429 0.00 0.239793 -0.156834 0.421004 0.00 ... -1 -1 1 0.259429 0.00 -0.239793 -0.156834 0.421004 0.00 ... i.e., Z(1,1) Z(1,2) Z(1,3) Z(1,4) ... Z(2,1) Z(2,2) Z(2,3) Z(2,4) ... Z(3,1) Z(3,2) Z(3,3) Z(3,4) ... ... Q) I found the array vect(@,#,spin) in LAPWSO, and expect it replaces the role of Z. So I think that to get the coefficients, one should print it like vect(1,1,1) vect(1,2,1) vect(1,3,1) vect(1,4,1) ... vect(2,1,1) vect(2,2,1) vect(2,3,1) vect(2,4,1) ... vect(3,1,1) vect(3,2,1) vect(3,3,1) vect(3,4,1) ... ... Is the process OK..? If not, is there any extra treatment for vect..? Thank you for reading this mail. Any comment will be very helpful for me. Have a nice day! Kyohn ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] GaN film with monolayer
Dear wien2k users and developer, I tried to calculate the GaN film with monolayer, during the initialization i get the following error *Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 * * 'ROTDEF' - atomposition of jatom 0.167 0.667 0.000 'ROTDEF' - atomposition of index 0.333 0.333 0.0441878 * Thank you for reading this mail. Any comment will be very helpful for me. Cordially. -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com boujnah.mou...@gmail.com**Research is to see what everybody else has seen, and to think what nobody else has thought* ___ 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] virtual crystal approximation
Hi users.I want to calculate VCA for 10% hole doping.Fist, edit Z of an atom in structure file.Second, in the step of check case.in1_st, I face the message "error: case.inst not consistent with Z edit case.inst and rerun lstart afterwards or change Z in StructGen!". So, I modified the value thatBa Xe 16,-1,1.0 N - 6,-1,0.9 N6,-1,1.0 N - 6,-1,0.9 NAnd then, in case.in2 fileNE 67.8 - 67.7I wonder that this is correct.If not,how do I edit the value in case.in1.Thanks for reading in advance.Myung-Chul. ___ 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] EFERMI OUT OF ENERGY RANGE
Dear All WIEN2k Users, i am using WIEN2k code for study of Heusler alloys Fe2MnSi on GaAs (100) substate. i attache case.struct case.klist file. i give 100 k-mesh points which gives 9 k-point. following error occured in LAPW2 after 3 cycle of SCF calculation. is k-point sufficient for this structure. RMT reduced by 3% and RMT*Kmax is 7.00. Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 202.65201 'FERMI' - ENERGY OF UPPER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 202.67979 'FERMI' - ADD 201.7 'FERMI' - SOS 0..........000 'FERMI' - NOS ** -- Warm Regards, Vivek Kumar Jain Department of Physics MLSU Udaipur 08824670200 Fe2MnSiGaAs.klist Description: Binary data Fe2MnSiGaAs.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] virtual crystal approximation
In the present form of case.inst it is looking like a 20% hole doped. The process is.. 1. Initialize the calculation with Ba(Z=56). 2. Change Z to 55.90 3. Change case.inst to: -- Ba Xe 1 6,-1,1.0 N 6,-1,0.9 N --- 4. Changed NE in case.in2* 5. Run the SCF. Regards Uday IIT Kanpur !--espresso editor content start--div id=espresso_editor_view style=font-family:굴림;font-size:10pt; Hi users.brbrI want to calculate VCA for 10% hole doping.brbrFist, edit Z of an atom in structure file.brSecond,nbsp; in the step of check case.in1_st, I face the message error: case.inst not consistent with Z gt; editspan style=font-family: ëì;/span case.inst and rerun lstart afterwards or change Z in StructGen!.nbsp; brbrSo, I modified the value thatbrBanbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp; brXe 1br6,-1,1.0nbsp; Nnbsp;nbsp;nbsp;nbsp; -gt;nbsp;nbsp;nbsp;nbsp; 6,-1,0.9 Nbr6,-1,1.0nbsp; Nnbsp;nbsp;nbsp;nbsp; -gt;nbsp;nbsp;nbsp;nbsp; 6,-1,0.9 NbrbrAnd then, in case.in2 filebrNE 67.8 nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp; -gt;nbsp;nbsp;nbsp;nbsp; 67.7brbrbrI wonder that this is correct.brIf not,brhow do I edit the value in case.in1.brbrThanks for reading in advance.brbrMyung-Chul.brbr /div!--espresso editor content end--img src=https://mail3.nate.com/app/msg/confirm/?usn=62295email=kangb...@lycos.co.krkey=019ccf7fb4cb9b987a9fb34d66090fef$5c672...@natemail.nate.com; height=1 width=1 /___ 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] Mpi ssh ssue (not a bug)
I am posting this for general information only. In some cases (rare) the mpi versions of Wien2k can hang forever when ssh is being used as a launcher because one of the ssh process has become a zombie. This can occur with impi and mvapich, perhaps others as well. One reason (there may be others) is a hardware problem, in the case I can reproduce a heating problem on one node, which showed up in /var/log/messages. The actions taken by kernel left the ssh connection as a zombie, and it appears that current mpi versions do not trap this. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 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
[Wien] spinel structure
hello, I'm working on ternary compound with spinel structure . It is a halfmetallic. I have 2 question : 1) to calculate the electronic and optical properties, I done the Initilaziation calcul with spin polarization (dstart for up and down spin) and no antiferromgn calcul. Here I do run_lapw or runsp_lapw? 2) I tried to calculate the optical properties for down spin ( here the compound is metal). From the first iteration, an error in mixer appear: mixer.def failed !! what does that mean and what can I do Can someone help me please and thanks in advance best 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] EFERMI OUT OF ENERGY RANGE
Are you using an old Wien2k version? Using Wien2k version 13.1 and your struct file, I tried: init_lapw -b -sp -ecut -9 -numk 100 runsp_lapw The calculation seems to run fine without the error that you reported. On 11/14/2013 5:51 AM, Vivek Jain wrote: Dear All WIEN2k Users, i am using WIEN2k code for study of Heusler alloys Fe2MnSi on GaAs (100) substate. i attache case.struct case.klist file. i give 100 k-mesh points which gives 9 k-point. following error occured in LAPW2 after 3 cycle of SCF calculation. is k-point sufficient for this structure. RMT reduced by 3% and RMT*Kmax is 7.00. Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 202.65201 'FERMI' - ENERGY OF UPPER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 202.67979 'FERMI' - ADD 201.7 'FERMI' - SOS 0..........000 'FERMI' - NOS ** -- Warm Regards, Vivek Kumar Jain Department of Physics MLSU Udaipur 08824670200 ___ 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] spinel structure
14.11.2013 19:12, ben amara imen wrote: I'm working on ternary compound with spinel structure . It is a halfmetallic. I have 2 question : 1) to calculate the electronic and optical properties, I done the Initilaziation calcul with spin polarization (dstart for up and down spin) and no antiferromgn calcul. Here I do run_lapw or runsp_lapw? If you need a calculation with magnetism - do runsp_lapw 2) I tried to calculate the optical properties for down spin ( here the compound is metal). From the first iteration, an error in mixer appear: mixer.def failed !! what does that mean and what can I do You have given too little information, nobody can answer what does that mean. You can do the following: you need to see diagnostic in mixer.error, case dayfile, and all case.error files (if they are not zero files) When you search through all these files, I hope, you'll find there some directing words which you can use in a search through mailing list archives. After this, if your problem won't be solved by yourself, send us the info and describe as much as possible. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 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
