error in PROCAR when using LORBIT=2
Posted: Thu Oct 11, 2007 7:00 pm
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.
<span class='smallblacktext'>[ Edited ]</span>
<span class='smallblacktext'>[ Edited ]</span>