Hi Tram,
Please have a look at the User's Guide first:
http://www.quantum-espresso.org/user_guide/node50.html#SECTION0001110240
Best wishes,
Changru
> Hi Everyone,
> I'm trying to run the total energy calculation for a simple cubic of
> carbon, in which i'm using the lattice
On Feb 9, 2011, at 12:48 , Battal Gazi YAL?IN wrote:
> my calculation is always giving the same energy values
> at Gamma and X point
than I would first of all check if what you call the "X point"
is really the X point or if it is equivalent to Gamma...
P.
---
Paolo Giannozzi, Dept of
On Feb 9, 2011, at 15:12 , Elie Moujaes wrote:
> At line 356 of file q2r.f90 (Unit 51 "a2Fq2r.51")
> [...] Fortran Runtime error: bad real number in item 1 of list input
this tells you which line of which code has trouble reading which
line of which file. What about having a look ?
---
Paolo
hysics
Iowa State University
Iowa, USA
http://www.lpmd.cl/claudial
<http://www.lpmd.cl/claudial>http://www.lpmd.cl
http://cosmic.mse.iastate.edu/
http://www.gnm.cl
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On 2/9/11 4:15 PM, Wilfredo Ibarra Hernandez wrote:
> Dear all pwscf users
>
> I'm new in QE package. I want to ask if it is possible calculate a
> specific heat whit QE?
>
> I looking in the Manual and in the examples and I can't found anything
> about this property.
>
Dear Wilfredo,
if you
,
> PhD candidate
> UMD
>
>
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>
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for isolated atom, you need to perform spin-polarized DFT, and also
you need to fix occupation number by using Hund's rule(use occupations
card).
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do
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Hello all, I have tried to calculate band structure of GaAsN, but my
calculation is always giving the same energy values at Gamma and X point, my
program is as follow, I change lots of expression in program, but the results
are always same, energy values of Gamma and X same.
#!/bin/tcsh
set
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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A non-t
Thanks I'm watching this now, looks very well
Then I'll run it, I will let you know if I have any question or comments.
And thanks for your disposition.
On 09/02/11 12:31, Eyvaz Isaev wrote:
> Hi,
>
> In addition to Nicola's reply, just have a look at QHA suite in QE 4.2.
>
> Any
_
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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Hi,
In addition to Nicola's reply, just have a look at QHA suite in QE 4.2.
Any questions/comments, please contact me.
Bests,
Eyvaz.
---
Prof. Eyvaz Isaev,
Department of Physics, Chemistry, and Biology (IFM), Linkoping
Thanks you for your quick answer and sorry for than obvious questions.
I'll looking better the next time before write.
Thanks again.
On 09/02/11 10:20, Nicola Marzari wrote:
> On 2/9/11 4:15 PM, Wilfredo Ibarra Hernandez wrote:
>> Dear all pwscf users
>>
>> I'm new in QE package. I want to
Dear PWSCF developers.
I want to evaluate the force from vdW interaction and
compare the DFT-D and vdW functional implemented in PWSCF.
Then, I saw the source code of mm_dispersion.f90, the implementation of
DFT-D.
I found in force_london in mm_dispersion Modules, a condition
IF (ata /=
ollege of Physical Sciences
Graduate University of ChineseAcademy of Sciences
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China
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Moin,
I discovered a problem in the calculation of the ILDOS (plot_num=10) in pp.x,
version 4.2.1, when ultrasoft pseudopotentials are used.
In principle, setting emin to -\infty and emax to E_{Fermi}, the ILDOS should
be identical to the total charge density (except for small differences due to
0.5<elf<1 ?
Please also note that the calculation of elf with USPP or PAW is
not complete: only the smooth part of the charge is taken into
account.
P.
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Dear Yukihiro Okuno,
I don't know about the mm_dispersion part, however, as far as I know,
reliable force calculations with the vdW-DF are implemented in
the CVS version.
emine kucukbenli, phd student, sissa, italy
Quoting yukihiro_okuno at fujifilm.co.jp:
>
>
> And in CVS version of PWSCF
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