Dear Wien2k Users I am having trouble getting Optimize.job to run properly properly. I have fallowed the TiC example in the Userguide, but the code fails and the STDOUT gives the fallowing text:
STOP DSTART ENDS 4.0u 0.0s 0:04.07 99.7% 0+0k 0+384io 0pf+0w STOP DSTART ENDS 4.0u 0.0s 0:04.07 99.7% 0+0k 0+368io 0pf+0w 0.0u 0.0s 0:00.02 100.0% 0+0k 0+336io 0pf+0w clmextrapol_lapw has generated a new TiCNEW.clmsum hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END At line 852 of file mixer.F (unit = 22, file = 'TiCNEW.scf') Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE > stop error ERROR status in TiCNEW_vol_-10.0 I do not understand why the mixer does not work as a regular SCF will converge just fine. I have also tried to remove any extra space at the end of optimize.job, but the error is still given. Our Wien2K should be 11.1 and it was compiled with gfortran 4.6.1 on Ubuntu 11.10. Our hardware consists of 24 6-core processors with 48 Gbs of ram and 48 Gbs of scratch. We use Open MPI, and I believe our BLAS library is the one supplied with Wien2K. (I have ran plenty of regular SCF files in parallel mode (lapw#para) just fine. However, for the problem mentioned above I have not activated parallel mode, and I have fallowed the Userguide the best I can: 1000 k point input, 3% RMT reduction, -6.0Ry separation, pot: PBE'96, RKmax:7.00, GMax:12.00) Thanks for any help Josh -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120514/e3f24078/attachment.htm>
