s 344, Issue 1-2, 22, 2008
135-141 where employing a polarizable continuum model and implementing the
analytic derivative of the quantic repulsion energy we gave a qualitative
description of a single molecule confined in a “critical” condensed medium.
Vincenzo Verdolino, PhD
Computer Sc
>> field
>>
>> What would be your best approach?
>>
>> Sorry for the very open question but we could go in details while discussing
>>
>> Thank you all and best regards
>>
>> Vincenzo Verdolino
>>
>>
>>
>>
>>
all and best regards
Vincenzo Verdolino
Vincenzo Verdolino, PhD
Computer Science Department,
Università della Svizzera italiana - ETH
Via Giuseppe Buffi 13, Lugano 6900
Switzerland
Phone: +41 58 666 48 11
Skype: vincenzo.verdolino
e-mail: verdo...@chem.phys.ethz.ch <mailto:ve
all and best regards
Vincenzo Verdolino
Inviato da iPhone
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Pw_forum mailing list
Pw_forum@pwscf.org
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Dear,
You should try to set the cutoff parameter to higher energy. Not sure if you
specified the pseudopotential in your original email but i would set the
parameter initially arount 50 Ry. Moreover you should check convergency on this
number doing single point at different cutoff values and
Hi,
i completely agree with Thomas. As I understand this should not be a metal
and you should not encounter troubles integrating around the Fermi level.
So I would not specify smearing and degauss (which should be around 0.01
anyway if you really have to). Moreover, I am not entirely sure about
nt to sample the z-direction. I have fully relaxed the structure using
> multiple steps of vc-relax and relax (repeating them couple of times). I
> am attaching my pw.out file with this mail to get the idea of forces and
> stress.
>
> Thanks,
> ANkit Jain
>
>
> On Sun, Aug
hr=1.0d-12 in the
> pw.in file.
> My kgrid is 14*12*1 in the pw.in file.
>
> Thanks,
> Ankit Jain
>
>
>
> On Sun, Aug 31, 2014 at 1:13 PM, Vincenzo Verdolino <
> vincenzo.verdolino at gmail.com> wrote:
>
>> Dear,
>>
>> I have similar issues so i
Dear,
I have similar issues so i am not sure to be able to help you. First thing that
i would try is to check if phonon calculations at a q point where matdyn gives
you negative is correct or not. If yes that means that you k-samplin is good
enough and it is only a matter of q mash for the
It is not a bug. If you check your input file and you change the ireducible
zone representation you should look at your input original structure. If you
run an scf calculation and you look at the output you have a changed
representation which is by default the minimal one. If you carefully look
Dear all,
Still waiting for some good advice on that topic!
Thank you all
V
Sent from my iPhone
> On 27/ago/2014, at 10:56, Vincenzo Verdolino gmail.com> wrote:
>
> Dear all,
>
> while doing my BO molecular dynamic simulations I realized that sometimes the
>
a general rule of thumb that I can use to help guide me for the
> future?
>
>
>
> Thanks,
>
> Adib Samin
>
>
>
>
>
>
>
>
> From: pw_forum-bounces at pwscf.org on behalf
> of Vincenzo Verdolino
> Sent: Wednesday, August 27, 2
Dear all,
while doing my BO molecular dynamic simulations I realized that sometimes
the scf iteration doesn't converge in 100 or even 200 steps. My job
approach is to resubmit every n time steps restarting from the previous
well completed one. Of course if the previous one did not converged also
_
> > From: pw_forum-bounces at pwscf.org on
> > behalf
> of Samin, Adib J.
> > Sent: Tuesday, August 26, 2014 11:08 AM
> > To: PWSCF Forum
> > Subject: Re: [Pw_forum] Ph.x code help
> >
> > Thank you so much for all your help. I was finally
Hi
Could you paste your input file please??
Sent from my iPhone
> On 26/ago/2014, at 18:28, Aditya Putatunda
> wrote:
>
> Hello all,
> Sorry to state, but I got no reply. I am still getting the same error while
> doing nscf for the DOS calculations. Please help me figure out the problem
>
tly attempting to run dynmat.x to diagonalize the matrix but I am
> concerned because I don't see the matrix.
>
> Thanks,
>
> Adib Samin
>
>
>
>
>
>
>
> From: pw_forum-bounces at pwscf.org on behalf
> of Vi
0.375 3.00
>>0.125 0.375 0.625 6.00
>>0.125 0.375 0.875 6.00
>>0.125 0.625 0.625 3.00
>>0.375 0.375 0.375 1.00
>>0.3750000 0.3750000 0.625 3.00
>>
>>
>> T
3.00
>>0.125 0.375 0.625 6.00
>>0.125 0.375 0.875 6.00
>>0.125 0.625 0.625 3.00
>>0.375 0.375 0.375 1.00
>>0.375 0.375 0.625 3.00
>> Thanks,
>> Adib Samin
>
echanical Engineering
>
> The Ohio State University
>
> ?
>
>
>
>
>
> --
> *From:* pw_forum-bounces at pwscf.org on
> behalf
> of Vincenzo Verdolino
> *Sent:* Tuesday, August 26, 2014 5:38 AM
> *To:* PWSCF
Dear,
just make sure you
cp -r -f SIPH.save /nfs/11/osu7834/
sometimes it happens that your outir in the scf calculation is not the same
specified in your ph.x calculation
could you also paste the scf.in job file?
thanks
vincenzo
On Mon, Aug 25, 2014 at 10:07 PM, Samin, Adib J. <
samin.2
linear wereas acustic should but this coud be a
q-mash issue
I will keep u up to date
Vincenzo
Sent from my iPhone
> On 25/ago/2014, at 16:25, Xiaolong Zhang wrote:
>
> Dear Vincenzo Verdolino,
>
> Same problem here, and this could be version dependent. I tested a sys
; BUt I can not get the idea why.I hope some senior user can give insight
> comment on this question
> the Blog web is http://blog.sina.com.cn/s/blog_5f15ead20101rhyj.html
>
> jzlhubei at gmail.com
>
> From: Vincenzo Verdolino
> Date: 2014-08-25 17:05
> To: dalcorso; PWS
, 2014-08-25 at 07:25 +0200, Vincenzo Verdolino wrote:
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Andrea Dal CorsoTel. 0039-040-3787428
Dear QE community,
I am dealing with phonon calculations on ferromagnetic bcc iron. I am trying to
reproduce results published by Dal Corso and Gironcoli on Phys Rew B 62 (1)
2000. I did several testing including K-points sampling, kinetic cut off and
augmented charges, LDA and BPE potentials
As Paolo was mentioning I would suggest you to
grep -A 3 'CELL_PARAMETERS' output.out
you should get something like
CELL_PARAMETERS (alat= 22.67671359)
0.971595358 -0.004204137 0.034718207
-0.003973715 0.993274472 -0.003814071
0.073550426 -0.008394064 2.103660061
--
You should give a look to this interesting focus on the argument
http://qe-forge.org/pipermail/pw_forum/2005-October/077749.html
Anyway, could you specify if your system is ferromagnetic or what and
what's your criteria to say that the difference of the two magnetization
predicted are big?
%%
--
any suggestion??
Thank you all
Vincenzo
On Mon, Jul 1, 2013 at 7:49 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:
> On 07/01/2013 12:26 PM, Vincenzo Verdolino wrote:
>
> > Here is part of my input file
>
> Guess: I
Thanks Paolo,
I'll give a try to this s well and let you all know how it works
Vincenzo
On Mon, Jul 1, 2013 at 3:15 PM, Paolo Giannozzi wrote:
> On Mon, 2013-07-01 at 14:35 +0200, Vincenzo Verdolino wrote:
>
> > thank you so much. I was sure that the problem was something
> &
gt;
> HTH
>
> Giuseppe
>
> On Monday 01 July 2013 12:26:13 Vincenzo Verdolino wrote:
> > Dear,
> >
> > may be my issue is very very stupid and I apologize in advance if that's
> > the ca
Dear,
may be my issue is very very stupid and I apologize in advance if that's
the case. However, I'm facing with errors in electron routine in pw.x
Here is part of my input file
---
/
H atoms involved) a
> Born-Oppenheimer MD with pw.x as a good solution...
> HTH
> Giuseppe
>
> On Wednesday 08 May 2013 16:00:01 Vincenzo Verdolino wrote:
>> Dear all,
>>
>> I am dealing with Iron surface catalyst and I'm trying to run MD simulation
>&g
Dear all,
I am dealing with Iron surface catalyst and I'm trying to run MD simulation
with cp.x
Here is My Input file
pseudo_dir = '/cluster/home/chab/verdoliv/espresso/pseudo/',
outdir='/cluster/work/scr1/verdoliv/Initial_wavefunction_min/output'
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