[Wien] error Lapw0
Check case.outut0. But most likely, change the IFFT parameters in case.in0 Either put 0 0 0 2.0 or just increase the IFFT-factor from 2 to eg. 3 Am 20.04.2012 22:13, schrieb Jose Alfredo Camargo Martinez: Hi I get the following error in lapw0, in a process of optimization. In the first cycle did not show this error, this occurs in the second cycle. (I am doing this calculation in parallel mode) STDOUT shows ERROR status in BiORTop_coa__-8.0 stop error cat: No match. XCPOT3 - Error in cycle 2ETEST: 0 CTEST: 0 in dayfile appears the following - stop error error: command /usr/local/Wien2k/amd/lapw0para -c lapw0.def failed 46.666u 0.331s 0:50.67 92.7% 0+0k 3368+504io 16pf+0w ** lapw0 crashed! running lapw0 in single mode .machine0 : processors lapw0 -p (14:31:00) starting parallel lapw0 at Fri Apr 20 14:31:01 CDT 2012 cycle 2 (Fri Apr 20 14:31:00 CDT 2012) (39/98 to go) __ and in the Lapw0.error shows ___ ** lapw0 STOPPED at Fri Apr 20 14:31:51 CDT 2012 ** check ERROR FILES! What is the way to solve this problem?. Thank you for your help. Jos? A. Camargo Mart?nez Estudiante Doctorado en Ciencias - F?sica DEPARTAMENTO DE F?SICA CINVESTAV. M?xico. CINVESTAV - M?XICO D.F. ___ 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 Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] error Lapw0
Hi I get the following error in lapw0, in a process of optimization. In the first cycle did not show this error, this occurs in the second cycle. (I am doing this calculation in parallel mode) STDOUT shows ERROR status in BiORTop_coa__-8.0 stop error cat: No match. XCPOT3 - Error in cycle 2ETEST: 0 CTEST: 0 in dayfile appears the following - stop error error: command /usr/local/Wien2k/amd/lapw0para -c lapw0.def failed 46.666u 0.331s 0:50.67 92.7%0+0k 3368+504io 16pf+0w ** lapw0 crashed! running lapw0 in single mode .machine0 : processors lapw0 -p(14:31:00) starting parallel lapw0 at Fri Apr 20 14:31:01 CDT 2012 cycle 2 (Fri Apr 20 14:31:00 CDT 2012) (39/98 to go) __ and in the Lapw0.error shows ___ **? lapw0 STOPPED at Fri Apr 20 14:31:51 CDT 2012 **? check ERROR FILES! What is the way to solve this problem?. Thank you for your help. ? Jos? A. Camargo Mart?nez Estudiante Doctorado en Ciencias - F?sica DEPARTAMENTO DE F?SICA CINVESTAV. M?xico. CINVESTAV - M?XICO D.F. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120420/67ee74fc/attachment.htm
[Wien] Error LAPW0
Dear Users When the squeegee sequinte structure. sb2te3 R LATTICE,NONEQUIV.ATOMS: 3166_R-3m MODE OF CALC=RELA unit=ang 28.345903 28.345903205.980229 90.00 90.00120.00 ATOM -1: X=0.9998 Y=0. Z=0.3988 MULT= 6 ISPLIT= 8 -1: X=0.0002 Y=0. Z=0.6012 -1: X=0. Y=0.3988 Z=0.9998 -1: X=0. Y=0.6012 Z=0.0002 -1: X=0.3988 Y=0.9998 Z=0. -1: X=0.6012 Y=0.0002 Z=0. Sb1 NPT= 781 R0=0.1000 RMT= 2.5000 Z: 51.0 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. Y=0. Z=0.7872 MULT= 6 ISPLIT= 8 -2: X=0. Y=0. Z=0.2128 -2: X=0. Y=0.7872 Z=0. -2: X=0. Y=0.2128 Z=0. -2: X=0.7872 Y=0. Z=0. -2: X=0.2128 Y=0. Z=0. Te2 NPT= 781 R0=0.1000 RMT= 2.5000 Z: 52.0 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= 4 Te3 NPT= 781 R0=0.1000 RMT= 2.5000 Z: 52.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS the error arises. hup: Command not found. Invalid null command. forrtl: severe (179): Cannot allocate array - overflow on array size calculation. Image PC Routine Line Source lapw0 0812876D Unknown Unknown Unknown lapw0 08127CE5 Unknown Unknown Unknown lapw0 080E41F8 Unknown Unknown Unknown lapw0 080B271A Unknown Unknown Unknown lapw0 080CE36A Unknown Unknown Unknown lapw0 0807BBD3 MAIN__ 843 lapw0.F lapw0 080482A1 Unknown Unknown Unknown lapw0 081339B0 Unknown Unknown Unknown lapw0 08048161 Unknown Unknown Unknown stop error Can someone help me. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120402/a931a42a/attachment.htm
[Wien] Error LAPW0
Almost certain you have a mistake in your struct file -- 28x28x205 unit cell!. This is much to big for lapw0 without mpi. 2012/4/2 Antonio Vanderlei dos Santos - Fisica vandao at urisan.tche.br: Dear Users When the squeegee sequinte structure. sb2te3 R LATTICE,NONEQUIV.ATOMS: 3166_R-3m MODE OF CALC=RELA unit=ang 28.345903 28.345903205.980229 90.00 90.00120.00 ATOM -1: X=0.9998 Y=0. Z=0.3988 MULT= 6 ISPLIT= 8 -1: X=0.0002 Y=0. Z=0.6012 -1: X=0. Y=0.3988 Z=0.9998 -1: X=0. Y=0.6012 Z=0.0002 -1: X=0.3988 Y=0.9998 Z=0. -1: X=0.6012 Y=0.0002 Z=0. Sb1 NPT= 781 R0=0.1000 RMT= 2.5000 Z: 51.0 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. Y=0. Z=0.7872 MULT= 6 ISPLIT= 8 -2: X=0. Y=0. Z=0.2128 -2: X=0. Y=0.7872 Z=0. -2: X=0. Y=0.2128 Z=0. -2: X=0.7872 Y=0. Z=0. -2: X=0.2128 Y=0. Z=0. Te2 NPT= 781 R0=0.1000 RMT= 2.5000 Z: 52.0 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= 4 Te3 NPT= 781 R0=0.1000 RMT= 2.5000 Z: 52.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS the error arises. hup: Command not found. Invalid null command. forrtl: severe (179): Cannot allocate array - overflow on array size calculation. Image? PC??? Routine??? Line Source lapw0? 0812876D? Unknown?? Unknown? Unknown lapw0? 08127CE5? Unknown?? Unknown? Unknown lapw0? 080E41F8? Unknown?? Unknown? Unknown lapw0? 080B271A? Unknown?? Unknown? Unknown lapw0? 080CE36A? Unknown?? Unknown? Unknown lapw0? 0807BBD3? MAIN__??? 843? lapw0.F lapw0? 080482A1? Unknown?? Unknown? Unknown lapw0? 081339B0? Unknown?? Unknown? Unknown lapw0? 08048161? Unknown?? Unknown? Unknown ?? stop error Can someone help me. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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] Error LAPW0
Dear users I modifications and decreases the structure, but now the seurge sequinte error. Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -17.57300 E-top -200.0 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120402/af4bb701/attachment.htm
[Wien] Error LAPW0
I managed to reduce my structure. I can start the calculation. No longer appears ghost bands. But is running indefinitely LAPW2C. Em 02/04/2012 16:28, Laurence Marks escreveu: Did you redo the initialisation, you have to. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu [3] 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 Apr 2, 2012 1:19 PM, Antonio Vanderlei dos Santos - Fisica vandao at urisan.tche.br [4] wrote: Dear users I modifications and decreases the structure, but now the seurge sequinte error. Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -17.57300 E-top -200.0 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at [1] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien [2] Links: -- [1] mailto:Wien at zeus.theochem.tuwien.ac.at [2] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien [3] http://www.numis.northwestern.edu [4] mailto:vandao at urisan.tche.br -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120402/b93fa124/attachment.htm
[Wien] error lapw0
Dear Vandao, Perhaps the command in bash shell ulimit -s unlimited before starting run_lapw could help. In case you use c-shell you write limit stacksize unlimited Tomas Dear Wien2k users, I'm having trouble calculating multilayer is happening beneath the error. help. Calculating fe4n in /home/vandao/meus/fe4n on Fisica-Host-Wien2k with PID 25611 start (Wed Jan 5 12:29:50 BRST 2011) with lapw0 (40/99 to go) cycle 1 (Wed Jan 5 12:29:50 BRST 2011) (40/99 to go) lapw0 (12:29:50) Segmentation fault 25.073u 0.624s 0:25.70 99.9%0+0k 0+0io 0pf+0w error: command /WIENROOT/lapw0 lapw0.def failed stop error ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] error lapw0
Dear Wien2k users, I'm having trouble calculating multilayer is happening beneath the error. help. Calculating fe4n in /home/vandao/meus/fe4n on Fisica-Host-Wien2k with PID 25611 start (Wed Jan 5 12:29:50 BRST 2011) with lapw0 (40/99 to go) cycle 1 (Wed Jan 5 12:29:50 BRST 2011) (40/99 to go) lapw0 (12:29:50) Segmentation fault 25.073u 0.624s 0:25.70 99.9%0+0k 0+0io 0pf+0w error: command /WIENROOT/lapw0 lapw0.def failed stop error
[Wien] error lapw0
Hi! After I run the command: run_lapw -ec 0.0001 -NI I got an error message: /soft/apps/packages/WIEN2k/lapw0: Command not found. stop error. There is no such file (lapw0) in the work directory but there is lapw0para. Doe it mean that the parallel version was installed instead of a sequential one? Z.I.
[Wien] error lapw0
Did you install WIEN2k ? Did you compile the sources ? No error messages ? Or did you neglect that ?? It seems that at least the code in SRC_lapw0 was not compiled properly. (cd $WIENROOT/SRC_lapw0; cat compile.msg) WIEN consists of c-shell scripts (lapw0para is one of them), and of several Fortran programs, which need to be compiled.. Z.Insepov schrieb: Hi! After I run the command: run_lapw -ec 0.0001 -NI I got an error message: /soft/apps/packages/WIEN2k/lapw0: Command not found. stop error. There is no such file (lapw0) in the work directory but there is lapw0para. Doe it mean that the parallel version was installed instead of a sequential one? Z.I. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
