[Wien] Mailing-list
I'm seeing all your previous message. It begins by Dear Wien2k Users and Developers, and ends by I will be thankful for any suggestions. Kakhaber Jandieri. Have you attached something? There is a rule that your attachments should be no more than 40 KB. Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at mail.ru Web: http://www.susu.ac.ru 29.04.2010 23:35, Kakhaber Jandieri ?: Dear Wien2k Users and Developers, In the mailing-list I can see only the fragment of my previous letter. It was much longer. Could someone explain the reason? Excuse me for a simple question but I am novice in Wien2k. Kakhaber Jandieri ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Problem in density matrix calculation including SO coupling
after running runsp_lapw -so run x lapwdm -c -so -up Regards Pavel Novak On Thu, 29 Apr 2010, Hojjat Gholizadeh wrote: Dear WIEN2k users, I am trying to calculate the density matrix for a fcc system of Fe-75%__Mn-25% (the structure file can be found at the end of the email). Both of the following commands run without any problem: runsp_lapw -so runsp_lapw -dm but when I combine the two options in a single command as runsp_lapw -so -dm the SCF calculations fail at lapwdm -up -so -c. The all information I can find in error files is only one line in uplapwdm.error: Error in LAPW2DM. Does anyone have any idea hove to solve the problem? Best regards, Hojjat FCC___Fe_75__Mn_25 P LATTICE,NONEQUIV.ATOMS: 2 221 Pm-3m RELA 6.805849 6.805849 6.805849 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Mn1NPT= 781 R0=0.5000 RMT=2.2500 Z: 25.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0. MULT= 3 ISPLIT=-2 -2: X=0. Y=0.5000 Z=0.5000 -2: X=0.5000 Y=0. Z=0.5000 Fe1NPT= 781 R0=0.5000 RMT=2.2500 Z: 26.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 -1 0 0 0. 0 1 0 0. 0 0-1 0. 3 1 0 0 0. 0-1 0 0. 0 0-1 0. 4 0 0 1 0. 1 0 0 0. 0 1 0 0. 5 0 0 1 0. -1 0 0 0. 0-1 0 0. 6 0 0-1 0. -1 0 0 0. 0 1 0 0. 7 0 0-1 0. 1 0 0 0. 0-1 0 0. 8 0 1 0 0. 0 0 1 0. 1 0 0 0. 9 0-1 0 0. 0 0 1 0. -1 0 0 0. 10 0 1 0 0. 0 0-1 0. -1 0 0 0. 11 0-1 0 0. 0 0-1 0. 1 0 0 0. 12 0 1 0 0. 1 0 0 0. 0 0-1 0. 13 0-1 0 0. -1 0 0 0. 0 0-1 0. 14 0 1 0 0. -1 0 0 0. 0 0 1 0. 15 0-1 0 0. 1 0 0 0. 0 0 1 0. 16 1 0 0 0. 0 0 1 0. 0-1 0 0. 17 -1 0 0 0. 0 0 1 0. 0 1 0 0. 18 -1 0 0 0. 0 0-1 0. 0-1 0 0. 19 1 0 0 0. 0 0-1 0. 0 1 0 0. 20 0 0 1 0. 0 1 0 0. -1 0 0 0. 21 0 0 1 0. 0-1 0 0. 1 0 0 0. 22 0 0-1 0. 0 1 0 0. 1 0 0 0. 23 0 0-1 0. 0-1 0 0. -1 0 0 0. 24 -1 0 0 0. 0-1 0 0. 0 0-1 0. 25 1 0 0 0. 0 1 0 0. 0 0-1 0. 26 1 0 0 0. 0-1 0 0. 0 0 1 0. 27 -1 0 0 0. 0 1 0 0. 0 0 1 0. 28 0 0-1 0. -1 0 0 0. 0-1 0 0. 29 0 0-1 0. 1 0 0 0. 0 1 0 0. 30 0 0 1 0. 1 0 0 0. 0-1 0 0. 31 0 0 1 0. -1 0 0 0. 0 1 0 0. 32 0-1 0 0. 0 0-1 0. -1 0 0 0. 33 0 1 0 0. 0 0-1 0. 1 0 0 0. 34 0-1 0 0. 0 0 1 0. 1 0 0 0. 35 0 1 0 0. 0 0 1 0. -1 0 0 0. 36 0-1 0 0. -1 0 0 0. 0 0 1 0. 37 0 1 0 0. 1 0 0 0. 0 0 1 0. 38 0-1 0 0. 1 0 0 0. 0 0-1 0. 39 0 1 0 0. -1 0 0 0. 0 0-1 0. 40 -1 0 0 0. 0 0-1 0. 0 1 0 0. 41 1 0 0 0. 0 0-1 0. 0-1 0 0. 42 1 0 0 0. 0 0 1 0. 0 1 0 0. 43 -1 0 0 0. 0 0 1 0. 0-1 0 0. 44 0 0-1 0. 0-1 0 0. 1 0 0 0. 45 0 0-1 0. 0 1 0 0. -1 0 0 0. 46 0 0 1 0. 0-1 0 0. -1 0 0 0. 47 0 0 1 0. 0 1 0 0. 1 0 0 0. 48 -- Hojjat Gholizadeh Noush Abadi PhD. student, Atomistic Modelling and Design of Materials Department Materials Physics, University of Leoben Franz-Josef-Strasse 18, A-8700 Leoben http://www.mu-leoben.at/amadm +43 3842 402 4405 Phone +43 3842
[Wien] Problem with SCF restart after crash
Dear WIEN2k users, After crash of calculation due to power down of cluster something happened with some of my calculations. For example, I performed spin-polarized Fe96H calculation, there were about 20 iterations of the SCF-cycle, but after restarting the machine and then the calculation, it failed with error in lapw1. Here is PBS output file: - stop error start: time /home/max/wien2k/lapw2cpara -up -c uplapw2.def running LAPW2 in parallel mode machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 Setting up case Fe96Ht for parallel execution of LAPW2 calculating QTL's from parallel vectors WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.753072234251915 0.753072241932260767.9680768.9679 458.864u 32.550s 8:16.09 99.0% 0+0k 0+0io 16pf+0w start: time /home/max/wien2k/lapw2cpara -dn -c dnlapw2.def running LAPW2 in parallel mode machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 Setting up case Fe96Ht for parallel execution of LAPW2 Here is PBS error file: - LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END done. cat: No match. LAPW2 END forrtl: severe (24): end-of-file during read, unit 30, file /panfs/panasas/home/max/calc/Fe96H/Fe96Ht/Fe96Ht.energydn_1 Image PCRoutineLineSource lapw2c 008BB06A Unknown Unknown Unknown lapw2c 008BA26A Unknown Unknown Unknown lapw2c 00876082 Unknown Unknown Unknown lapw2c 0083D9B5 Unknown Unknown Unknown lapw2c 0083D2A2 Unknown Unknown Unknown lapw2c 00856668 Unknown Unknown Unknown lapw2c 00490F41 fermi_ 43 fermi_tmp_.F lapw2c 00514E5C MAIN__258 lapw2_tmp_.F lapw2c 004092A2 Unknown Unknown Unknown libc.so.6 2B6C22956154 Unknown Unknown Unknown lapw2c 004091E9 Unknown Unknown Unknown I tried to find information about it in the UG and FAQ, but couldn't find anything. I suppose some files, necessary for WIEN2k, are incomplete, but I don't know which ones exactly. What should I check first to restart the calculation correctly? Maybe specific options should be used in runsp_lapw? I started SCF by the following command: runsp_lapw -p -NI -ec 0.0001 -cc 0.001 -i 200. Could anybody help me please? Thanks in advance. -- Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at mail.ru Web: http://www.susu.ac.ru
[Wien] LCAO vs. LAPW
Dear Wien2k users, (I am sending the same email with smaller attachment, because of the 40kB attachment limit) I have calculated ferromagnetic FeRh according to the parameters from Koenig et al. J. Phys. F 12, 1123 (1982). Its CsCl lattice, with (0,0,0) and (a/2, a/2, a/2) positions with 2.985 A lattice constant. I used all default WIEN2k settings. I obtained slightly different band positions, see attached figure. My DOS is also slightly different than Koenig et al, and another LCAO calculation of Moruzzi et al. PRB 46, 2864 (1992). Shape of the DOS and even the y-scale [states/eV] values agree, but there are slight shifts in energy, maybe up to 0.5 eV for some parts. Are differences of this order something expected between LMTO and LAPW ? I also noticed a recent paper on merging LAPW with LMTO subject: by Kotani and Schlifgaarde http://prb.aps.org/abstract/PRB/v81/i12/e125117 Regards, Lukasz -- next part -- A non-text attachment was scrubbed... Name: Comparison_LMTO_LAPW_small.jpg Type: image/jpeg Size: 19022 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100430/f0355927/attachment-0001.jpg
[Wien] errors in lapwso
Dear P.Blaha, Thank you for your reply. It tells you, where the problem is. Did you initialize so using initso_lapw ? Do you have a case.in2c file (not just case.in2) ? Is the file correct ? Actually, I initialized so using initso_lapw before doing so calculation. And I checked the file case.in2c, but there was something different between case.in2c and case.in2. -FeAl31.in2- TOT (TOT,FOR,QTL,EFG,FERMI) -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 4 0 4 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist end of FeAl31.in2- -FeAl31.in2c TOT (TOT,FOR,QTL,EFG,FERMI) -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ES TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) --end of FeAl31.in2c- Should this two files be the same? Since I noted the error report in dayfile and output file. And I read the userguider and noticed that in SO calculation, the LAPW2 is added -c automatically. ---dayfile-- lapw2 -c -up -so -p (22:11:58) running LAPW2 in parallel mode ** LAPW2 crashed! 0.079u 0.205s 0:00.65 41.5% 0+0k 0+0io 16pf+0w error: command /home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so uplapw2.def failed stop error end of dayfile--- -FeAl31.o1738--- forrtl: severe (24): end-of-file during read, unit 5, file /home/bshao/wien2k/FeAl31/FeAl31.in2c Image PCRoutineLineSource lapw2c 00990E8D Unknown Unknown Unknown lapw2c 0098F995 Unknown Unknown Unknown lapw2c 00930199 Unknown Unknown Unknown lapw2c 008ED0ED Unknown Unknown Unknown lapw2c 008EC93A Unknown Unknown Unknown lapw2c 0090EAD9 Unknown Unknown Unknown lapw2c 00489FEF MAIN__215 lapw2_tmp_.F lapw2c 0040C4FC Unknown Unknown Unknown libc.so.6 003DF541D974 Unknown Unknown Unknown lapw2c 0040C409 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory stop error -end-- Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100430/2df98a7a/attachment.htm
[Wien] errors in lapwso
If the symmetry in a spin-polarized case has not changed, case.in2 and case.in2c should be identical. But with spin-polarization, it is possible that symmetry changes. Rerun initso and check carefully. Bin Shao schrieb: Dear P.Blaha, Thank you for your reply. It tells you, where the problem is. Did you initialize so using initso_lapw ? Do you have a case.in2c file (not just case.in2) ? Is the file correct ? Actually, I initialized so using initso_lapw before doing so calculation. And I checked the file case.in2c, but there was something different between case.in2c and case.in2. -FeAl31.in2- TOT (TOT,FOR,QTL,EFG,FERMI) -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 4 0 4 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist end of FeAl31.in2- -FeAl31.in2c TOT (TOT,FOR,QTL,EFG,FERMI) -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ES TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) --end of FeAl31.in2c- Should this two files be the same? Since I noted the error report in dayfile and output file. And I read the userguider and noticed that in SO calculation, the LAPW2 is added -c automatically. ---dayfile-- lapw2 -c -up -so -p (22:11:58) running LAPW2 in parallel mode ** LAPW2 crashed! 0.079u 0.205s 0:00.65 41.5% 0+0k 0+0io 16pf+0w error: command /home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so uplapw2.def failed stop error end of dayfile--- -FeAl31.o1738--- forrtl: severe (24): end-of-file during read, unit 5, file /home/bshao/wien2k/FeAl31/FeAl31.in2c Image PCRoutineLine Source lapw2c 00990E8D Unknown Unknown Unknown lapw2c 0098F995 Unknown Unknown Unknown lapw2c 00930199 Unknown Unknown Unknown lapw2c 008ED0ED Unknown Unknown Unknown lapw2c 008EC93A Unknown Unknown Unknown lapw2c 0090EAD9 Unknown Unknown Unknown lapw2c 00489FEF MAIN__215 lapw2_tmp_.F lapw2c 0040C4FC Unknown Unknown Unknown libc.so.6 003DF541D974 Unknown Unknown Unknown lapw2c 0040C409 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory stop error -end-- Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
