I will let the MD experts to reply to this question :)
On Sat, Aug 6, 2016 at 2:49 AM, Narendranath Ghosh
wrote:
> Dear Dario
>
> Thank you very much for your valuable suggestion. As my systems are quite
> large and require high computational resources , I decided to compare one
> of my result w
Dear Mahabul,
It is possible that your computer lacks memory or processing power. Try
repeating the calculation in a better computer or reduce the ecutwfc,
ecutrho, or k points.
Sincerely,
Dae Kwang Jun
On Thursday, 4 August 2016, Md Mahabul Islam wrote:
> Greetings Pwscf users & developers,
Dear Paulatto
thanks for your response. What would say about this?
If the the system is relaxed with paw/us peusodos, Is it fair enough to
use NC pseudos with hybrid scheme for obtaining band gap? (performing
scf on ptimized configuration with paw/us pseudo)
On 08/07/2016 01:28 AM, Lorenzo Pa
The Fermi energy is only defined for metals, for insulators and
semiconductors you can put it anywhere between the highest occupied and the
lowest unoccupied level. The latter is only computed if you increase nbnd
to compute at least one empty band.
HTH
--
Lorenzo Paulatto
Written on a virtual k
Dear Zara,
Please have a look at this tutorial
http://theossrv1.epfl.ch/Main/OxidationStates
Regards,
Mostafa
MIT
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Dear all,
I study the interaction between 2 molecule.
My system is totally natural
,
I would like to study the
effect of charge transferring between 2 molecules or 2 atoms.
Would you please help me, how can I
force the system to transfer the charge between different atoms
?
I really appreciate
Dear Pulatto
Thanks for your correction. Yes, it is true that the code performs nsf
in DFT mode. However, my concern was that neither scf (with hybrid
scheme) nor the nscf (DFT only) of my system has any information about
the Fermi energy.
Can you please trough some light on this issue? If t
Hello Saqlain,
it is the functional, not the psuedopotentials, that is hybrid. And, as far
as I know, you cannot do a non-scf calculation with hybrid functional (the
code should raise an error, there are some deep technical reason for this).
If I were you I would recheck the input and output files
Dear Dario
Thank you very much for your valuable suggestion. As my systems are quite
large and require high computational resources , I decided to compare one
of my result with that of PBE0.
One problem that I am facing now "after successfully optimized the
(CNT+Fullerene) systems now I am lookin
Dear Bahadir,
Thanks a lot for the wiki link and your clarification.
Best regards
Subhodip
On Fri, Aug 5, 2016 at 1:14 PM, Bahadır SALMANKURT
wrote:
> Dear Subhodip,
>
> It is smilar for other systems. just use *high symmetry point character
> related with the crystal. *
>
> https://en.wikiped
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