[Wien] Full potential linearized-augmented-plane-wave calculations Article by Blaha et al.
Dear Wien2k users, I would appreciate if the Wien2k users could share the pdf version of Dr. Blaha's article in Advances in Quantum Chemistry Full potential linearized-augmented-plane-wave calculations for 5d transition metals using the relativistic generalized gradient approximation Can this paper be shared in this forum? Regards Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120214/525c82c3/attachment.htm
[Wien] Full potential linearized-augmented-plane-wave calculations Article by Blaha et al.
http://th.physik.uni-frankfurt.de/~engel/papers/sedbs99.pdf On Tue, 14 Feb 2012, Ghosh SUDDHASATTWA wrote: Dear Wien2k users, I would appreciate if the Wien2k users could share the pdf version of Dr. Blaha's article in Advances in Quantum Chemistry Full potential linearized-augmented-plane-wave calculations for 5d transition metals using the relativistic generalized gradient approximation Can this paper be shared in this forum? Regards Suddhasattwa Ghosh
[Wien] plz help
Dear Users i am calculating the AFM Fe2O3. i run spin polarized and parallel calculation. after Scf caclulation. when i calculate DOS, click on x lapw2 -p -up -qtl i t gives this error running LAPW2 in parallel mode calculating QTL's from parallel vectors mv: cannot stat `super-sp.vectorup_1': No such file or directory mv: cannot stat `super-sp.vectorup_2': No such file or directory L2main - Error 0.436u 0.048s 0:00.54 87.0% 0+0k 0+1864io 0pf+0w what is this error although these two files are present there.when i see error file /home/hashumi/WIEN2k/Fe2O3-sp/super-sp/uplapw2.error ?it gives this Error in LAPW2 'l2main' - error reading parallel vectors Please guide me why this error occured and how can i solve it. i will be very grateful to you. Thanks and Regards Arqum Hashmi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120214/60f5c600/attachment.htm
[Wien] thin films
Dear users I'm calculating thin films with the following structure. I find the following error can anyone help me in calculation of thin films. thank you Title CYZ LATTICE,NONEQUIV.ATOMS: 3 MODE OF CALC=RELA unit=bohr 5.950930 5.950930 19.648072 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Fe1NPT= 781 R0=0.0001 RMT=2.2000 Z: 26.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.1667 MULT= 1 ISPLIT= 8 Cu2NPT= 781 R0=0.5000 RMT=2.5000 Z: 29.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Fe3NPT= 781 R0=0.0005 RMT=2.2000 Z: 26.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 --- stop error lapw1c 08048161 Unknown Unknown Unknown lapw1c 085BFD10 Unknown Unknown Unknown lapw1c 080482A1 Unknown Unknown Unknown lapw1c 080674AF MAIN__ 42 lapw1_tmp_.F lapw1c 08065143 inilpw_ 396 inilpw.f lapw1c 080491FA atpar_178 atpar_tmp_.F lapw1c 08B1 Unknown Unknown Unknown lapw1c 0853B14B Unknown Unknown Unknown lapw1c 0853B82A Unknown Unknown Unknown lapw1c 08571A88 Unknown Unknown Unknown lapw1c 085B4045 Unknown Unknown Unknown lapw1c 085B4ACD Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (24): end-of-file during read, unit 5, file /home/vandao/WIEN2k/daniela/filmefen/filmefen.in1c Invalid null command. LAPW0 END Invalid null command. hup: Command not found.
[Wien] thin films
Are you sure this models a thin film ? (with a CYZ lattice ?) Did you look it up with xcrysden ?? If you still like your structure, copy the stuct file to a new directory and do the initialization again. Watch out for any error messages. Am 14.02.2012 13:02, schrieb Ant?nio Vanbderlei dos Santos: Dear users I'm calculating thin films with the following structure. I find the following error can anyone help me in calculation of thin films. thank you Title CYZ LATTICE,NONEQUIV.ATOMS: 3 MODE OF CALC=RELA unit=bohr 5.950930 5.950930 19.648072 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Fe1NPT= 781 R0=0.0001 RMT=2.2000 Z: 26.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.1667 MULT= 1 ISPLIT= 8 Cu2NPT= 781 R0=0.5000 RMT=2.5000 Z: 29.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Fe3NPT= 781 R0=0.0005 RMT=2.2000 Z: 26.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 --- stop error lapw1c 08048161 Unknown Unknown Unknown lapw1c 085BFD10 Unknown Unknown Unknown lapw1c 080482A1 Unknown Unknown Unknown lapw1c 080674AF MAIN__ 42 lapw1_tmp_.F lapw1c 08065143 inilpw_ 396 inilpw.f lapw1c 080491FA atpar_178 atpar_tmp_.F lapw1c 08B1 Unknown Unknown Unknown lapw1c 0853B14B Unknown Unknown Unknown lapw1c 0853B82A Unknown Unknown Unknown lapw1c 08571A88 Unknown Unknown Unknown lapw1c 085B4045 Unknown Unknown Unknown lapw1c 085B4ACD Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (24): end-of-file during read, unit 5, file /home/vandao/WIEN2k/daniela/filmefen/filmefen.in1c Invalid null command. LAPW0 END Invalid null command. hup: Command not found. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] plz help
cat uplapw2.def Is there a $SCRATCH defined ? ls -alsrt *vec*are the vector files: new, non-zero,... ? Am 14.02.2012 12:53, schrieb arqum hashmi: Dear Users i am calculating the AFM Fe2O3. i run spin polarized and parallel calculation. after Scf caclulation. when i calculate DOS, click on *x lapw2 -p -up -qtl * *i t gives this error* running LAPW2 in parallel mode calculating QTL's from parallel vectors mv: cannot stat `super-sp.vectorup_1': No such file or directory mv: cannot stat `super-sp.vectorup_2': No such file or directory L2main - Error 0.436u 0.048s 0:00.54 87.0% 0+0k 0+1864io 0pf+0w what is this error although these two files are present there.when i see error file /home/hashumi/WIEN2k/Fe2O3-sp/super-sp/uplapw2.error it gives this Error in LAPW2 'l2main' - error reading parallel vectors Please guide me why this error occured and how can i solve it. i will be very grateful to you. Thanks and Regards Arqum Hashmi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] Reg: 2D Fermisurface plots
Dear Prof. Blaha and Wien2k users, Can any one help me how to plot 2D Fermi surface. My system is the cubic system, so I am using the the script sc_fs_mesh as available in wien2k. I tried according to the manual, but I have the doubt, that how to give x-len and y-len on the top of the case.spaghetti_ene file. I have seen the previous mailing list, where some people asked the same doubt. According to those mail explanation , I am thinking my x-len = 0.33907, But what about my y-len value? If I am taking the x-len and y-len values = 0.33907 like below , I am getting error: 16, 11, 0.33907,?, 31,21,0,0 error reading file. Propably wrong mesh Here I am attaching the few lines of my case.spaghetti_ene and the case.klist file, and my case.klist file is like 1000 60 1.00-7.00 1.50 16 11 2001 60 1.00 3002 60 1.00 4003 60 1.00 5004 60 1.00 6005 60 1.00 7006 60 1.00 8007 60 1.00 9008 60 1.00 10009 60 1.00 1100 10 60 1.00 1200 11 60 1.00 1300 12 60 1.00 1400 13 60 1.00 1500 14 60 1.00 and case.spaghetti_ene file is like 0.0 0.0 0.0 0.0 -32.92302 0.0 0.0 0.02826 0.02826 -32.92296 0.0 0.0 0.05651 0.05651 -32.92281 0.0 0.0 0.08477 0.08477 -32.92257 0.0 0.0 0.11303 0.11303 -32.92229 0.0 0.0 0.14128 0.14128 -32.92193 0.0 0.0 0.16953 0.16953 -32.92155 0.0 0.0 0.19779 0.19779 -32.92117 0.0 0.0 0.22604 0.22604 -32.92081 0.0 0.0 0.25430 0.25430 -32.92050 0.0 0.0 0.28256 0.28256 -32.92027 0.0 0.0 0.31081 0.31081 -32.92012 0.0 0.0 0.33907 0.33907 -32.92005 0.02826 0.02826 0.0 0.62165 -32.92291 0.02826 0.02826 0.02826 0.64991 -32.92285 0.02826 0.02826 0.05651 0.67816 -32.92271 0.02826 0.02826 0.08477 0.70642 -32.92249 0.02826 0.02826 0.11303 0.73468 -32.92218 0.02826 0.02826 0.14128 0.76293 -32.92184 0.02826 0.02826 0.16953 0.79119 -32.92146 0.02826 0.02826 0.19779 0.81944 -32.92108
[Wien] REG: c/a Optimization
Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs c/a in w2web page. But I did not get the value of c/a ratio. Can any one tell me which file I have to look for this? -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120214/8bfd038d/attachment.htm
[Wien] REG: c/a Optimization
Dear Vijaykumar Gudelli, Try to extract the values of lattice constants from your scf files: grep :LAT case.scf | tail -1 Regards Tomas Kana Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs c/a in w2web page. But I did not get the value of c/a ratio. Can any one tell me which file I have to look for this? -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.com
[Wien] Reg: 2D Fermisurface plots
I do not know which option you used in sc_fs_mesh. But look into your klist file: I can see that you vary the kz direction first, with steps 1/60 So the number of meshpoints in x-dir is presumably 31 (up to 30/60) The length is 2pi/c *1/2 Now do the same for y ., which migth be more difficult since you go into 110 direction And your klist and spaghetti_ene file do not fit together. You have only 13 values with (0,0,z), but at least 15 in klist ??? Am 14.02.2012 14:04, schrieb Swetarekha Ram: Dear Prof. Blaha and Wien2k users, Can any one help me how to plot 2D Fermi suI can see that you vary the zkz-coordinaterface. My system is the cubic system, so I am using the the script sc_fs_mesh as available in wien2k. I tried according to the manual, but I have the doubt, that how to give x-len and y-len on the top of the case.spaghetti_ene file. I have seen the previous mailing list, where some people asked the same doubt. According to those mail explanation , I am thinking my x-len = 0.33907, But what about my y-len value? If I am taking the x-len and y-len values = 0.33907 like below , I am getting error: 16, 11, 0.33907,?, 31,21,0,0 error reading file. Propably wrong mesh Here I am attaching the few lines of my case.spaghetti_ene and the case.klist file, and my case.klist file is like 1000 60 1.00-7.00 1.50 16 11 2001 60 1.00 3002 60 1.00 4003 60 1.00 5004 60 1.00 6005 60 1.00 7006 60 1.00 8007 60 1.00 9008 60 1.00 10009 60 1.00 1100 10 60 1.00 1200 11 60 1.00 1300 12 60 1.00 1400 13 60 1.00 1500 14 60 1.00 and case.spaghetti_ene file is like 0.0 0.0 0.0 0.0 -32.92302 0.0 0.0 0.02826 0.02826 -32.92296 0.0 0.0 0.05651 0.05651 -32.92281 0.0 0.0 0.08477 0.08477 -32.92257 0.0 0.0 0.11303 0.11303 -32.92229 0.0 0.0 0.14128 0.14128 -32.92193 0.0 0.0 0.16953 0.16953 -32.92155 0.0 0.0 0.19779 0.19779 -32.92117 0.0 0.0 0.22604 0.22604 -32.92081 0.0 0.0 0.25430 0.25430 -32.92050 0.0 0.0 0.28256 0.28256 -32.92027 0.0 0.0 0.31081 0.31081 -32.92012 0.0 0.0 0.33907 0.33907 -32.92005 0.02826 0.02826 0.0 0.62165 -32.92291 0.02826 0.02826 0.02826 0.64991 -32.92285 0.02826 0.02826 0.05651 0.67816 -32.92271 0.02826 0.02826 0.08477 0.70642 -32.92249 0.02826 0.02826 0.11303 0.73468 -32.92218 0.02826 0.02826 0.14128 0.76293 -32.92184 0.02826 0.02826 0.16953 0.79119 -32.92146 0.02826 0.02826 0.19779 0.81944 -32.92108 From this which values i should take for x-len and y-len ? So, please help me to come out from this error. -- Swetarekha Ram, ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] Time taken to run a 60 atom/cell program
Thank you for the explanation. I am going to try it out now, since I have just got Linux system installed. By the way, 15 minutes is referred to 1 CPU? Or you run it in parallel? I could not afford to set up PC cluster at the moment, so I can only run on 1 computer with Core i7 3.4 GHz 12GB RAM.. Thanks, chee Quoting Laurence Marks L-marks at northwestern.edu: 1200 kpoints, and RKMAX 8 are probably both much too large in most cases. With reasonable values 1 iteration is maybe 15 minutes. --- 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 On Feb 13, 2012 9:33 PM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: ** ** ** 60 atoms/cell is a very large primitive cell/supercell. I once tried with 58 atoms /cell with 1200 k-points and RMT=8.00. 1 SCF cycle took almost over 3 hours on 72 processors. So I reduced my k-mesh and ran the SCF (non-availability of processors ). If you do the same, may be on 100 processors, then you can expect 1 SCF cycle to take around 1-2 hours. ** ** ** ** ** ** -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Chee-Keong** * *Tan *Sent:* Monday, February 13, 2012 8:28 PM *To:* wien at zeus.theochem.tuwien.ac.at *Subject:* [**Wien**] Time taken to run a 60 atom/cell program ** ** Dear all, ** ** I am new to this Wien2k program. So would you please answer me? Will it take only hours or 1-2 days to run? ** ** I know the question might be too trivial, but hopefully those who have experiences can help me out. ** ** Thanks, chee ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien This message was sent using IMP, the Internet Messaging Program.
[Wien] thin films
dear users I change the structure of the thin film and use the structure below, I also find the following error. film P LATTICE,NONEQUIV.ATOMS: 7 MODE OF CALC=RELA unit=ang 6.614044 6.614044 39.684265 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ni1NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 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=0.0833 MULT= 1 ISPLIT=-2 Ni2NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.1667 MULT= 1 ISPLIT=-2 Ni3NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0.5000 Z=0.2500 MULT= 1 ISPLIT=-2 N 4NPT= 781 R0=0.0001 RMT=2.5000 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ni5NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.5000 Y=0.5000 Z=0.4167 MULT= 1 ISPLIT=-2 Ni6NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT=-2 Ni7NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0 1 0. 1 -1 0 0 0. 0 1 0 0. 0 0 1 0. 2 0-1 0 0. -1 0 0 0. 0 0 1 0. 3 0 1 0 0. -1 0 0 0. 0 0 1 0. 4 0-1 0 0. 1 0 0 0. 0 0 1 0. 5 0 1 0 0. 1 0 0 0. 0 0 1 0. 6 1 0 0 0. 0-1 0 0. 0 0 1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 --- Calculating film in /home/vandao/WIEN2k/vandao/film on Fisica-Host-Wien2K with PID 29713 using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT start (Tue Feb 14 15:55:04 BRST 2012) with lapw0 (400/99 to go) cycle 1 (Tue Feb 14 15:55:04 BRST 2012) (400/99 to go) lapw0 (15:55:04) 14.9u 0.2s 0:15.31 99.3% 0+0k 0+6400io 0pf+0w lapw1 -c -up (15:55:20) 453.3u 30.9s 1:53.34 427.2% 0+0k 0+364744io 0pf+0w lapw1 -c -dn (15:57:13) 472.2u 32.2s 2:12.38 381.0% 0+0k 0+361968io 0pf+0w lapw2 -c -up(15:59:26) 0.3u 0.0s 0:00.37 102.7% 0+0k 0+1160io 0pf+0w error: command /WIENROOT/lapw2c uplapw2.def failed stop error
[Wien] thin films
There is no information which could give a hint about the error, but: This struct file is not much better either. Please remove the labeling if the Ni atoms (Ni1,Ni2,...) and name then all just Ni. During initialization it will find that pairs of Ni atoms are equivalent and your structure will have inversion symmetry. Am 14.02.2012 19:54, schrieb Ant?nio Vanbderlei dos Santos: dear users I change the structure of the thin film and use the structure below, I also find the following error. film P LATTICE,NONEQUIV.ATOMS: 7 MODE OF CALC=RELA unit=ang 6.614044 6.614044 39.684265 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ni1NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 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=0.0833 MULT= 1 ISPLIT=-2 Ni2NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.1667 MULT= 1 ISPLIT=-2 Ni3NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0.5000 Z=0.2500 MULT= 1 ISPLIT=-2 N 4NPT= 781 R0=0.0001 RMT=2.5000 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ni5NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.5000 Y=0.5000 Z=0.4167 MULT= 1 ISPLIT=-2 Ni6NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT=-2 Ni7NPT= 781 R0=0.5000 RMT=2.5000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0 1 0. 1 -1 0 0 0. 0 1 0 0. 0 0 1 0. 2 0-1 0 0. -1 0 0 0. 0 0 1 0. 3 0 1 0 0. -1 0 0 0. 0 0 1 0. 4 0-1 0 0. 1 0 0 0. 0 0 1 0. 5 0 1 0 0. 1 0 0 0. 0 0 1 0. 6 1 0 0 0. 0-1 0 0. 0 0 1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 --- Calculating film in /home/vandao/WIEN2k/vandao/film on Fisica-Host-Wien2K with PID 29713 using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT start(Tue Feb 14 15:55:04 BRST 2012) with lapw0 (400/99 to go) cycle 1 (Tue Feb 14 15:55:04 BRST 2012) (400/99 to go) lapw0 (15:55:04) 14.9u 0.2s 0:15.31 99.3% 0+0k 0+6400io 0pf+0w lapw1 -c -up (15:55:20) 453.3u 30.9s 1:53.34 427.2% 0+0k 0+364744io 0pf+0w lapw1 -c -dn (15:57:13) 472.2u 32.2s 2:12.38 381.0% 0+0k 0+361968io 0pf+0w lapw2 -c -up (15:59:26) 0.3u 0.0s 0:00.37 102.7% 0+0k 0+1160io 0pf+0w error: command /WIENROOT/lapw2c uplapw2.def failed stop error ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] plz help
Respected Sir, i think uplapw2.def is ok. the output of cat uplapw2.def is 2,'super-sp.nshup',??? 'unknown','formatted',0 ?3,'super-sp.in1c',?? 'unknown','formatted',0 ?4,'super-sp.inso',?? 'unknown','formatted',0 ?5,'super-sp.in2c',?? 'old',??? 'formatted',0 ?6,'super-sp.output2up','unknown','formatted',0 ?7,'super-sp.vorbup','unknown','formatted',0 ?8,'super-sp.clmvalup','unknown','formatted',0 10,'./super-sp.vectorup', 'unknown','unformatted',9000 11,'super-sp.weightup',??? 'unknown','formatted',0 13,'super-sp.recprlist',? 'unknown','unformatted',9000 14,'super-sp.kgen',??? 'unknown','formatted',0 15,'super-sp.tmpup',?? 'unknown','unformatted',0 16,'super-sp.qtlup',?? 'unknown','formatted',0 17,'super-sp.weightaverup','unknown','formatted',0 18,'super-sp.vspup',?? 'old',??? 'formatted',0 19,'super-sp.vnsup',?? 'unknown','formatted',0 20,'super-sp.struct', 'old',??? 'formatted',0 21,'super-sp.scf2up',?? 'unknown','formatted',0 22,'super-sp.rotlm',?? 'unknown',??? 'formatted',0 23,'super-sp.radwfup',?? 'unknown',??? 'formatted',0 24,'super-sp.almblmup',?? 'unknown',??? 'formatted',0 26,'super-sp.weighup',?? 'unknown','unformatted',0 27,'super-sp.weighdn',?? 'unknown','unformatted',0 29,'super-sp.energydn','unknown','formatted',0 30,'super-sp.energyup', 'unknown','formatted',0 31,'./super-sp.helpup', 'unknown','formatted',0 ?The super-sp.vec, super-sp.vectorup,? super-sp.vectordn files are zero but the super-sp.vectorup_2.old, super-sp.vectorup_1.old, super-sp.vectordn_2.old, super-sp.vectordn_1.old are present and non-zero. the out put of ls -alsrt *vec* is 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 19:39 super-sp.vec 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 21:15 super-sp.vectorup 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 21:19 super-sp.vectordn 442356 -rw-r--r-- 1 hashumi users 452522104 2010-10-05 12:53 super-sp.vectorup_2.old 446596 -rw-r--r-- 1 hashumi users 456859756 2010-10-05 12:53 super-sp.vectorup_1.old 442356 -rw-r--r-- 1 hashumi users 452522104 2010-10-05 13:41 super-sp.vectordn_2.old 446596 -rw-r--r-- 1 hashumi users 456859756 2010-10-05 13:41 super-sp.vectordn_1.old Kindly tell me what can i do to solve this problem. i will be very grateful to you. Thanks and Regrads Arqum Hashmi From: Peter Blaha pblaha at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, February 14, 2012 4:17 AM Subject: Re: [Wien] plz help cat uplapw2.def Is there a $SCRATCH defined ? ls -alsrt *vec*? ? ? ? are the vector files: new, non-zero,... ? Am 14.02.2012 12:53, schrieb arqum hashmi: Dear Users i am calculating the AFM Fe2O3. i run spin polarized and parallel calculation. after Scf caclulation. when i calculate DOS, click on *x lapw2 -p -up -qtl * *i t gives this error* running LAPW2 in parallel mode calculating QTL's from parallel vectors mv: cannot stat `super-sp.vectorup_1': No such file or directory mv: cannot stat `super-sp.vectorup_2': No such file or directory L2main - Error 0.436u 0.048s 0:00.54 87.0%??? 0+0k 0+1864io 0pf+0w what is this error although these two files are present there.when i see error file /home/hashumi/WIEN2k/Fe2O3-sp/super-sp/uplapw2.error ? it gives this Error in LAPW2 ? 'l2main' - error reading parallel vectors Please guide me why this error occured and how can i solve it. i will be very grateful to you. Thanks and Regards Arqum Hashmi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120214/51495602/attachment.htm
