Dear QE Users, I started to work with ?xspectra.x? sub-program. After compilation of ?xspectra? subroutine, I tested accuracy of the program by testing ?Diamond and NiO? examples (with and without core-hole effect). I didn?t have any errors/problems with the examples. Next, I did a test for CdO (unit cell; without CH effect) which worked properly, with no errors. As a next step, I prepared test-?run? file for CdO supercell. After ?scf? cycle the next error appeared:
intel/11.1 load complete. 'openmpi/1.4.5-intel-11.1-ib' load complete. 'mkl/10.2.2.025' load complete. 'espresso/4.3' load complete. 'openmpi/1.4.5-intel-11.1-ib' load complete. 'tools/lustre-mkdir' load complete. TERM environment variable not set. forrtl: severe (43): file name specification error, unit 14, file "Unknown" Image PC Routine Line Source xspectra.x 00000000008BD1CA Unknown Unknown Unknown xspectra.x 00000000008BBCC6 Unknown Unknown Unknown xspectra.x 0000000000870070 Unknown Unknown Unknown xspectra.x 000000000080B95E Unknown Unknown Unknown xspectra.x 000000000080AE9F Unknown Unknown Unknown xspectra.x 000000000081EC8D Unknown Unknown Unknown xspectra.x 0000000000467D31 Unknown Unknown Unknown xspectra.x 0000000000436892 Unknown Unknown Unknown xspectra.x 0000000000434E8C Unknown Unknown Unknown libc.so.6 000000326661D994 Unknown Unknown Unknown xspectra.x 0000000000434D99 Unknown Unknown Unknown forrtl: severe (43): file name specification error, unit 14, file "Unknown" Image PC Routine Line Source xspectra.x 00000000008BD1CA Unknown Unknown Unknown xspectra.x 00000000008BBCC6 Unknown Unknown Unknown xspectra.x 0000000000870070 Unknown Unknown Unknown xspectra.x 000000000080B95E Unknown Unknown Unknown xspectra.x 000000000080AE9F Unknown Unknown Unknown xspectra.x 000000000081EC8D Unknown Unknown Unknown xspectra.x 0000000000467D31 Unknown Unknown Unknown xspectra.x 0000000000436892 Unknown Unknown Unknown xspectra.x 0000000000434E8C Unknown Unknown Unknown libc.so.6 0000003352E1D994 Unknown Unknown Unknown xspectra.x 0000000000434D99 Unknown Unknown Unknown? . . And so on? Unfortunately, I could not find information what should be done to fix this error. Could someone propose any ideas? I?ll appreciate for your help. I've attached the CdO test-?run? file (maybe I did some error in input?). Kind regards, Iraida. -- Institute of Physics, PAS -------------- next part -------------- A non-text attachment was scrubbed... Name: run.sh Type: application/x-sh Size: 5820 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121022/6a524518/attachment.sh
