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R. China
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a Km 29,300 - C.P. 10
I 00016 - Monterotondo Stazione (RM)
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail:
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86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn(website of our institute)
==
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gsu, China
**
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ali kazempour wrote:
> I forgot to attach make.sys
> # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
is it?
> DFLAGS = -D__AIX -D__XLF -D__ESSL -D__MASS -D__MPI -D__PARA -DEXX
> FDFLAGS = -D__AIX,-D__XLF,-D__ESSL,-D__MASS,-D__MPI,-D__PARA
P.
--
Paolo Giannozzi,
ali kazempour wrote:
> (first ./configure and then add -DEXX or _D__EXX to DFLAGS)
it is not the same: -DEXX is the correct option - P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy
Hi there,
I just want to know whether and how it is possible to shift the Fermi
energy before constructing the Fermi surface?! See the following
scenario:
1. making a scf calculation for a semiconductor - the Fermi energy
will be in the energy gap (thats all right) and there will be (of
c
xu yuehua wrote:
> and is that theory used in PWSCF code?
http://www.springer.com/physics/book/978-1-4020-3287-5
go to 'Sample pages', download the file. It contains a brief
introduction to density-fgunctional perturbation theory,
including some essential info on how to calculate IR cross
sect
00 11.066000 14.612000
> > C 7.10 12.295000 14.612000
> > C 7.109.836000 14.612000
> > C 7.107.377000 14.612000
> > C 4.978.607000 14.612000
> > C 2.84 12.295000 14.612000
> > C 2.849.836000 14.612000
> > C 2.847.377000 14.612000
> > C 4.267.377000 14.612000
> > C 4.976.148000 14.612000
> > C 4.26 12.295000 14.612000
> > C 4.269.836000 14.612000
> > N 0.00 12.295000 11.306000
> > N 0.009.836000 11.306000
> > N 0.007.377000 11.306000
> > N 2.847.3770008.00
> > N 2.849.8360008.00
> > N 2.84 12.2950008.00
> > N 4.97 11.0660008.00
> > N 4.978.6070008.00
> > N 4.976.1480008.00
> > N 7.10 12.2950008.00
> > N 7.109.8360008.00
> > N 7.107.3770008.00
> > N 0.716.1480008.00
> > N 0.718.6070008.00
> > N 0.71 11.0660008.00
> > N 6.39 11.066000 11.306000
> > N 6.398.607000 11.306000
> > N 6.396.148000 11.306000
> > N 2.13 11.066000 11.306000
> > N 2.138.607000 11.306000
> > N 2.136.148000 11.306000
> > N 4.26 12.295000 11.306000
> > N 4.269.836000 11.306000
> > N 4.267.377000 11.306000
> > K_POINTS automatic
> > 10 10 1 1 1 0
> > CELL_PARAMETERS
> > 8.51980 0.0 0.0
> > 0.0 7.37600 0.0
> > 0.0 0.0 22.6120
> >
> > Departement of Mechanical Engineering
> > University of Houston
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
>
>
> --
> =
> Jess Kondor
>
> NSTI
> =
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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Hi,
you use norm-conserving pseudos, therefore your ecut/ecutwfc are not
correct. (ecut is very low, ecutrho should not be set by hand).
On Mon, Dec 21, 2009 at 12:00 PM, mohamed sabri majdoub
wrote:
> Dear Pwscf user,
>
> I am trying to achieve relaxation of 1 layer of graphene on bilayer BN
000 7.37600 0.0
0.0 0.0 22.6120
Departement of Mechanical Engineering
University of Houston
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advance.
MOHNISH
--
Mohnish Pandey
Y6262,4th Year Undergraduate,
Department of Chemical Engineering,
IIT KANPUR
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Dear Mohaddeseh
mohaddeseh abbasnejad wrote:
>
> Dear all
> When I run an scf calculation for the equilibrium volume obtained by the
> Murnaghan-fit, the stresses are too far from zero.
What does it mean too far? Please specify some numbers, so that we can have an
idea of
what's happening. Yo
org
http://www.democritos.it/mailman/listinfo/pw_forum
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Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German
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. Thanks.
Yuning Wu
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