Dear Paolo,
Thank you for your reply.
The elphmat internal variable should not be a werewolf as it represent **2, a variable that directly enters physicals
quantities like the zero-point renormalization.
Following your advice I could narrowed it down so far between revision 5000
and 5300 (see be
Dear Ehsan targholi,
In general no: You should have exactly the same pseudo potential for
both. Then there could still remain other potential, numerical sources for
differences (treatment of the evaluation of exchange-correlation, basis
set, ...), but those would be much smaller.
Thus,
thanks a lot for your proper answer. my notion of your answer is that if i
change the all-electron trearment to pseudo potential treatment in Dmol3,
it give the same energy with ESPRESSO. is it true?
best regards
On Sun, Jun 28, 2015 at 3:28 PM, Ari P Seitsonen
wrote:
>
> Dear Ehsan targholi,
Dear Ehsan targholi,
Keyword here is "pseudo potential" (QE), versus (probably) all-electron
calculation in Dmol3. In practise one is almost always interested in
energy differences between different systems but the same approach, and
thus total energies never appear there.
Greetings f
Dear everyone,
I'm doing a non-collinear magnetization calculation(non spin-orbit). I
wanted to know the magnetic moment on each atom, thus I performed the
Lowdin charge calculation with projwfc.x. The code gives the the results
of "polarization", "spin up", "spin down", and "total charge".
Dear siham
I think you can download from
http://theossrv1.epfl.ch/Main/Pseudopotentials
Best wishes
--
庞瑞(PANG Rui)
South University of Science and Technology of China/Department of Physics
No.1088,Xueyuan Road, Shenzhen,Guangdong
-- Original
