Hi I think (but I am not sure) that these keywords (bands and nscf) are only inputs by which appropriate subroutines are called. You can follow the codes and see the difference between these two subroutines. The code's writers have inserted DOS calculations in somewhere in the program and call it in the main program or other subroutine with the name "nscf". It is not importrant, I think. ? With the Best Regards
Reza Behjatmanesh-Ardakani Associate Professor of Physical Chemistry Address: Department of Chemistry, School of Science, Payame Noor University (PNU), Ardakan, Yazd, Iran. E-mails: 1- reza_b_m_a at yahoo.com (preferred), 2- behjatmanesh at pnu.ac.ir, 3- reza.b.m.a at gmail.com. On Wednesday, December 11, 2013 4:33 PM, H. Lee <hjunlee at gmail.com> wrote: Dear all: I have a question on the difference between "bands" and "nscf" calculations. Reading the manuals and readings in this forum, I know that (1) they are all one-step non-self-consistent calculations with use and fix of the charge density obtained in the previous "scf" calculations (2) "nscf" calculation is used for calculation of dos and in this "nscf" mode, unlike "bands" mode, the Fermi level and occupation numbers are calculated. But, I can't still understand clearly the difference between these two modes. I think that all types of calculations performed in "bands" mode, for example bands calculation, can be performed in "nscf" mode, too. Is it right? In addition, I would like to know the case for which only "nscf" mode should be performed, except for the calculation of dos. Regards, _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131211/fd446c66/attachment.html
