Thank you Paolo Giannozzi for your help.
Can you please clarify the steps I am supposed to follow.
In the initial input file, I have to define "max_seconds" and let it run.
When it stops, I have to make a copy of that input file with some another
name and change restart_mode from "from_scratch" to
On Wed, 2014-06-04 at 10:32 +0530, manchugh at iitk.ac.in wrote:
> Thank you Paolo Giannozzi for your help.
> Can you please clarify the steps I am supposed to follow.
for the latest version, see the documentation for 'restart_mode'
variable.
> In the initial input file, I have to define "max_se
Dear Rajdeep Banerjee,
I think what is used as reference potential is the bare ionic potential +
Hartree potential (V_bare + V_H). I kind of justification for that is given in
this older paper by van de Walle & Martin
(http://journals.aps.org/prb/pdf/10.1103/PhysRevB.35.8154) about band li
Dear Rajdeep Banerjee,
There is also a "dirty trick" that can be used (with some success, at least in
my experience, and if you do not want to be very subtle...:-)) to align
the eigenvalues. If your lattice is not too tight, you can try to insert a He
atom inside the largest interstitial site.
Dear Rajdeep Banerjee,
In a recent paper of mine (http://dx.doi.org/10.1021/jp306160c) I used
the van de Walle & Martin's scheme, later used by Pasquarello, to
compute the band alignment at ZnO/TiO2(anatase) interfaces. The purely
electrostatic (ionic + Hartree) potential was used as reference.
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alle-Wittenberg,
Von-Seckendorff-Platz 1, Room 1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525460
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zafar/espresso-5.1/PW/src'
make[1]: *** [pw] Error 1
make[1]: Leaving directory `/home/zafar/espresso-5.1/PW'
make: *** [pw] Error 1
?
Muhammad Zafar
PhD Scholar
Department of Physics
The Islamia University of Bahawalpur,Pakistan
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In your extremely confusing message, a
fundamental piece of information is missing:
* does the unmodified code compile?
There is no "occ_loc" variable, by the way
P
On Wed, 2014-06-04 at 08:01 -0700, zafar rasheed wrote:
> Dear All
> I want to install espresso-5.1 by doing some setting in hubba
k you in advance
*__*
?Muthu.V
Project Fellow
School of Physics
Madurai Kamaraj University
India
*__?*
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Em 04-06-2014 13:42, Muthu V escreveu:
> Dear users
> usually i install QE by installing FFTW lib and Fortran complier.
> everything goes fine with serial and parallel installation of QE.
>
> but i heard that using intel C++, fortran (ifort, icc ) compliers for
> intel core(i am using intel i5 cor
Did you try the new version? If it still doesn't work,
please file a (reproducible) bug report on qe-forge.
P.
On Wed, 2014-06-04 at 16:51 +0200, nicvok wrote:
> Dear all,
>
>
> a colleague of mine became aware of the fact, that an electron-phonon
> calculation cannot be recovered properly, if
/PW'
> make: *** [pw] Error 1
>
>
>?
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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