[Pw_forum] Difference between "bands" and "nscf" calculations
reza_b_m_a at yahoo.com
Wed Dec 11 15:53:51 CET 2013
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
Associate Professor of Physical Chemistry
Department of Chemistry,
School of Science,
Payame Noor University (PNU),
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:
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.
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