When using LORBIT=2, the phase factors in the PROCAR are always zero. I looked in the sphpro subroutine and found the reason why. The phase factors in the PHASE array that is printed to PROCAR is obtained by multiplying the CSUM_PHASE array with the sqrt of the CSUM_ABS array. At this point, however, CSUM_ABS is empty. It is filled in the next part of the code. Therefore, the PHASE array is filled with zeros and these are printed.
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error in PROCAR when using LORBIT=2
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cpp6f
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error in PROCAR when using LORBIT=2
Last edited by cpp6f on Thu Oct 11, 2007 7:00 pm, edited 1 time in total.
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admin
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error in PROCAR when using LORBIT=2
dear colleague, thank you for the hint, this is fact a bug in subroutine SPHPRO (SPHPRO_FAST , i.e LORBIT>= 10, is not involved). We will fix that bug of course, I will post a comment to this thread as soon as the new version is available on the ftp server.
Last edited by admin on Mon Oct 15, 2007 9:20 am, edited 1 time in total.