Dear All QE Users
I am wandering whether I can get real space force constant contribution
of long range and short range potential seperatly.
Thanks in advance.
Mayank
Can you describe more?
I can not understand What to do for creating vdW pseudopotential?
Thanks a lot
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Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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Sohail Ahmad
King Khalid University
Saudi Arbia
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On Thu, Jul 26, 2012 at 1:10 PM, Sohail Ahmad
wrote:
>
> Dear Pw users
>
> In example 01 of version QE-4.2.3
> In band.in file k points are given as
> K_POINTS
> 28
>0.0 0.0 0.0 1.0
>0.0 0.0 0.1 1.0
>0.0 0.0 0.2 1.0
>
> while in lab exercise2 day1 (given by Prof Shobhana Narasimhan
Dear all,
is there a possibility to read from as .UPF- file what the input was for
the pseudopotnetial generation using ld1.x?
I am trying to reproduce the PAW for Pt published under
http://nninc.cnf.cornell.edu/psp_files/Pt.pbe-n-kjpaw.UPF
but i still failing to do so.
I this is the input i was
Dear Cheng-chau Chiu
You can find the input file below, among many others, here:
http://qe-forge.org/projects/pslibrary
HTH
Giuseppe
cat > Pt.$fct-n-kjpaw.in << EOF
&input
title='Pt',
zed=78.,
rel=$nrel,
config='[Xe] 4f14 5d9.0 6s1.0 6p0.0',
iswitch=3,
dft='$gfun'
/
&input
In my system london interaction played important role and I perform
suggestion of Emine Kucukbenli (for input_dft="vdW-DF2" use a
revised-PW86), next question is:
Is necessary for london=.True.?
and in ATOMIC_SPECIES , Which kind of pseudopotential better for revised-PW86?
On Thu, Jul 26, 2012 at 2:12 PM, bf azi wrote:
> In my system london interaction played important role and I perform
> suggestion of Emine Kucukbenli (for input_dft="vdW-DF2" use a
> revised-PW86), next question is:
> Is necessary for london=.True.?
no. not at all. london=.true. uses DFT-D
which
/pipermail/pw_forum/attachments/20120726/3b3f6610/attachment.htm
On Jul 26, 2012, at 13:50 , Cheng-chau Chiu wrote:
> is there a possibility to read from as .UPF- file what the input
> was for the pseudopotnetial generation using ld1.x?
since v.5.0.1 ld1.x saves the input data into the UPF file.
Unfortunately this works only for newly-generated pseudopotentia
On Jul 26, 2012, at 9:39 , Ranber Thakur wrote:
> VC-md calculations does not stop after nstep. It keep running
> forever. What does this mean? Is there some strange bug?
sort of. More exactly: nobody has ever cared about this.
It will likely be fixed whenever a long-overdue cleanup of
the molec
lman/listinfo/pw_forum
>
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University
Saudi Arbia
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>the question is how to claculate
use kpoints.x command.
Kaloni
http://cpms.kaust.edu.s
Dear all,
I'm trying to calculate md of a system with the positive charge (+1) of the
simulation cell. However it seems like a hard task,
because even the first step is not converging (electronic iteration). I used
setup to allow up to 100 electronic iterations, but
this is not enough to achieve
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