Dear Sergio, I just checked your structure file and after modifying the Z values of some atoms, It was possible to initialize the calculation without any problem. The calculation is now running and 5 cycles have been already achieved with RKMAX = 5. It seems that you only have a problem in the format of your struct file. Particularly, after interpretation of the struct file by w2web atoms 6 to 9 have Z = 2 instead of 32, atoms 10 to 13 have Z = 3 instead of 13.
Regards Xavier Sergio Yanuen Rodriguez a ?crit : > Dear Wien2k users: > > I am trying to obtain the EFG for the system Ba8Ge32Al11 with 3 vacancies, > I already did this calculation for Ba8Ge31Al12 with 3 vacancies, the > symmetry group is the same in both cases, but the problem I am facing is > in the scf cycle, it crashes in the first lapw0, but I do not know which > is the problem, I looked in case.dayfile it just says: > > Calculating Ba8Ge32Al11V3 in home/venkat/Ba8Ge32Al11V3 > on heusler.physics.tamu.edu with PID 14393 > > start (Tue Mar 25 17:29:41 CDT 2008) with lapw0 (40/20 to go) > > cycle 1 (Tue Mar 25 17:29:41 CDT 2008) (40/20 to go) > > >> lapw0 (17:29:41) Killed >> > 130.304u 2.692s 3:00.92 73.5% 0+0k 0+0io 18pf+0w > error: command /WIEN2k/lapw0 lapw0.def failed > > >> stop error >> > > I will include the case.struct file. > > Ba8Ge32Al11V3 > R LATTICE,NONEQUIV.ATOMS: 21 146 R3 > MODE OF CALC=RELA unit=ang > 28.965646 28.965646 35.475527 90.000000 90.000000120.000000 > ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 > MULT= 1 ISPLIT= 4 > Ba1 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 56.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 1 ISPLIT= 4 > Ba2 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 56.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -3: X=0.50000000 Y=0.75000000 Z=0.00000000 > MULT= 3 ISPLIT= 8 > -3: X=0.00000000 Y=0.50000000 Z=0.75000000 > -3: X=0.75000000 Y=0.00000000 Z=0.50000000 > Ba3 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 56.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -4: X=0.50000000 Y=0.25000000 Z=0.00000000 > MULT= 3 ISPLIT= 8 > -4: X=0.00000000 Y=0.50000000 Z=0.25000000 > -4: X=0.25000000 Y=0.00000000 Z=0.50000000 > Ba4 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 56.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -5: X=0.00000000 Y=0.75000000 Z=0.50000000 > MULT= 3 ISPLIT= 8 > -5: X=0.50000000 Y=0.00000000 Z=0.75000000 > -5: X=0.75000000 Y=0.50000000 Z=0.00000000 > Al1 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 13.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -6: X=0.81610000 Y=0.81610000 Z=0.81610000 > MULT= 1 ISPLIT= 4 > Ge1 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -7: X=0.18390000 Y=0.81610000 Z=0.18390000 > MULT= 3 ISPLIT= 8 > -7: X=0.18390000 Y=0.18390000 Z=0.81610000 > -7: X=0.81610000 Y=0.18390000 Z=0.18390000 > Ge2 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -8: X=0.18390000 Y=0.81610000 Z=0.81610000 > MULT= 3 ISPLIT= 8 > -8: X=0.81610000 Y=0.18390000 Z=0.81610000 > -8: X=0.81610000 Y=0.81610000 Z=0.18390000 > Ge3 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -9: X=0.18390000 Y=0.18390000 Z=0.18390000 > MULT= 1 ISPLIT= 4 > Ge4 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -10: X=0.68390000 Y=0.68390000 Z=0.68390000 > MULT= 1 ISPLIT= 4 > Al2 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 13.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -11: X=0.31610000 Y=0.31610000 Z=0.31610000 > MULT= 1 ISPLIT= 4 > Al3 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 13.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -12: X=0.31610000 Y=0.68390000 Z=0.31610000 > MULT= 3 ISPLIT= 8 > -12: X=0.31610000 Y=0.31610000 Z=0.68390000 > -12: X=0.68390000 Y=0.31610000 Z=0.31610000 > Al4 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 13.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -13: X=0.31610000 Y=0.68390000 Z=0.68390000 > MULT= 3 ISPLIT= 8 > -13: X=0.68390000 Y=0.31610000 Z=0.68390000 > -13: X=0.68390000 Y=0.68390000 Z=0.31610000 > Al5 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 13.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -14: X=0.62040000 Y=0.50000000 Z=0.80630000 > MULT= 3 ISPLIT= 8 > -14: X=0.80630000 Y=0.62040000 Z=0.50000000 > -14: X=0.50000000 Y=0.80630000 Z=0.62040000 > Ge5 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -15: X=0.87960000 Y=0.30630000 Z=0.00000000 > MULT= 3 ISPLIT= 8 > -15: X=0.00000000 Y=0.87960000 Z=0.30630000 > -15: X=0.30630000 Y=0.00000000 Z=0.87960000 > Ge6 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -16: X=0.62040000 Y=0.50000000 Z=0.19370000 > MULT= 3 ISPLIT= 8 > -16: X=0.19370000 Y=0.62040000 Z=0.50000000 > -16: X=0.50000000 Y=0.19370000 Z=0.62040000 > Ge7 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -17: X=0.69370000 Y=0.00000000 Z=0.87960000 > MULT= 3 ISPLIT= 8 > -17: X=0.87960000 Y=0.69370000 Z=0.00000000 > -17: X=0.00000000 Y=0.87960000 Z=0.69370000 > Ge8 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -18: X=0.80630000 Y=0.37960000 Z=0.50000000 > MULT= 3 ISPLIT= 8 > -18: X=0.50000000 Y=0.80630000 Z=0.37960000 > -18: X=0.37960000 Y=0.50000000 Z=0.80630000 > Ge9 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -19: X=0.69370000 Y=0.00000000 Z=0.12040000 > MULT= 3 ISPLIT= 8 > -19: X=0.12040000 Y=0.69370000 Z=0.00000000 > -19: X=0.00000000 Y=0.12040000 Z=0.69370000 > Ge10 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -20: X=0.37960000 Y=0.50000000 Z=0.19370000 > MULT= 3 ISPLIT= 8 > -20: X=0.19370000 Y=0.37960000 Z=0.50000000 > -20: X=0.50000000 Y=0.19370000 Z=0.37960000 > Ge11 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -21: X=0.12040000 Y=0.30630000 Z=0.00000000 > MULT= 3 ISPLIT= 8 > -21: X=0.00000000 Y=0.12040000 Z=0.30630000 > -21: X=0.30630000 Y=0.00000000 Z=0.12040000 > Ge12 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 32.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 3 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 1 > 0 0 1 0.00000000 > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 2 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 1 0 0 0.00000000 > 3 > > Thanks for your help. > > Regards > > Sergio Y. Rodriguez > Physics Department > Texas A&M University > > > _______________________________________________ > 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/20080326/cedb2779/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/x-pkcs7-signature Size: 4073 bytes Desc: S/MIME Cryptographic Signature Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080326/cedb2779/smime-0001.bin
