Dear QE developers,
As well known, the non-local vdW correlation is not defined for
spin-polarised systems. However, I noted that some codes (such as vasp,
Junolo) can evaluate the non-local vdW correlation energy on the sum of the
spin-up and spin-down densities. Is it a good approximation? Beca
Dear Layla and Prof. Giannozzi,
Thank you for your reply. I think this error which is related with PGI
fortran compiler. Because this error did not occur when I using intel
fortran. I will try to remove it.
Sincerely,
WANG
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Dear QE users,
When I performed a NEB test (example17) by using the command "neb.x -inp
H2+H.in > H2+H.out", an error occurs:
parsing_file_name: H2+H.in
PGFIO-F-209/OPEN/unit=99/'OLD' specified for file which does not exist.
File name = H2+H.in
In source file path_gen_inputs.F90, at line numbe
Dear QE developers,
I found that the vdW-DF2 is defined in funct.f90:
###
else if ('VDW-DF2' .EQ. TRIM(dftout) ) then
! Special case vdW-DF2
call set_dft_value (iexch, 0)
call set_dft_value (icorr, 4)
call set_dft_value (igcx
Is it a bug? The optimized lattice constants of vdW-DF is so different from
those of vdw1, namely,
When I set input_dft = 'vdw-DF', I got the
total stress (Ry/bohr**3) (kbar) P=
0.03
0.0033 0. 0. 0.05 0.00 0.0
Hello, everyone. As a benchmark test, I performed the vc-relax+vdW-DF
calculations for graphite. The opitimized lattice constants seem to be
unreasonable using vc-relax+vdW-DF. It is overestimated about about 29% for
a. I don't know what the problem is.
Thank you, Prof. Giannozzi. :)
On 2 July 2011 01:58, Paolo Giannozzi wrote:
>
> On Jul 1, 2011, at 18:37 , WANG Wei wrote:
>
> > Why are the total energy and press of the final step of vc-relax
> > calculation different from those of the scf calculation using the
> &g
final scf calculation, new a
> should be 1.1a and and new c shsould be (1.2/1.1)*c.
>
> I dont know if this is the case but just wanted to tell that. Not much
> help can be done until more input is provided.
>
> Hope this helps
> Vikas
>
>
> On Fri, Jul 1, 2011 at 12:37 P
, Stefano de Gironcoli wrote:
> the unit of pressure is KBar.. you can know it from the documentation,
> for instance INPUT_PW.html
>
> sometime it's useful.
> stefano
>
> On 07/01/2011 02:11 AM, Hongsheng Zhao wrote:
> > On 06/30/2011 10:42 PM, WANG Wei wrote:
> &g
Dear Prof. Giannozzi,
Thank you for your reply. That's a good news for me! I am performing some
BOMD tests with vdW-DF.
Sincererly yours?
WANG
On 30 June 2011 22:45, Paolo Giannozzi wrote:
>
> On Jun 30, 2011, at 8:01 , WANG Wei wrote:
>
> > I note that the vdW-DF is n
Dear QE users,
Why are the total energy and press of the final step of vc-relax
calculation different from those of the scf calculation using the same
structure? Especially for the values of press, what makes this great
difference between the final step of vc-relax calculation and the final scf
c
Prof. Giannozzi,
It should be press=720 ! 72GPa.
By the way, what are the values of ave, avec, e, eal, p, tv files in
the vc-md calculations.
Sincerely yours,
WANG
On 30 June 2011 23:19, Paolo Giannozzi wrote:
>
> On Jun 30, 2011, at 14:08 , WANG Wei wrote:
>
>
Dear QE users,
I am new QE user. As a benchmark test, I want to simulate the hcp-to-bcc
pressure-induced transition in Mg at 700K, 72GPa using VC-MD method. But I
found the error occurs when I applied high pressure (72GP).
error info is:
##
input_dft="vdw-df", as usual.
> HTH
>
> Giuseppe
>
>
> On Thursday 30 June 2011 08:01:11 WANG Wei wrote:
> > Dear QE users,
> >
> > I note that the vdW-DF is not implemented in MD calculations (md, vc-md,
> > and cp)? is it possible to perf
Dear QE users,
I note that the vdW-DF is not implemented in MD calculations (md, vc-md, and
cp)? is it possible to perform NEB calculations using vdw-DF?
Sincerely yours
WANG
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;Men don't need hand to do things"
>
>
>
> On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli
> wrote:
> > Dear WANG Wei
> > the vdw-DF functional form is not defined for spin polarized system...
> Or it does mean that non-local energy is not spin-
Dear stefano,
Thank you for your reply. That's OK.
WANG
On 27 April 2011 02:00, Stefano de Gironcoli wrote:
> Dear WANG Wei
> the vdw-DF functional form is not defined for spin polarized system...
> if you define, implement and test it, you could even get a nice
> publ
Dear Prof. Giannozzi,
I mean that I have no idea about the error methioned above. I do not the
reason for it . Thank you.
On 26 April 2011 21:16, Paolo Giannozzi wrote:
>
> On Apr 26, 2011, at 12:49 , WANG Wei wrote:
>
> > I have no idea about calculating NEB with QE 4.3.
>
Dear QE users,
I have no idea about calculating NEB with QE 4.3.
I used the following commands to perform NEB calculations, but error
occurred
*~/bin/neb.x log.neb*
error information is:
* NO input file found, assuming nothing to parse.
Searching argument -input_images or --input_images
Num
Dear everyone,
I want to investigate the vdW systems with spin polarized calculations.
However, I found that the vdW functional is not implemented for spin
polarized calculations yet. It would be better if it will be supported in
the near future. Thank you.
Sincerely yours,
WANG
+--
Dear Davide,
Thank you for your reply.
Best Regards,
WANG
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Dear all,
How to run pwscf in a fft grid parallelization mode? Thank you.
+-+
Vei WANG
Kawazoe's Lab
Institute for Materials Research (IMR),
Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan
Phone: +81-022-215-2057
Fax: +81-022-21
Dear Giannozzi,
I am using the CVS (4.3.a) to make some tests within vdW-DF.
Thank your.
Best Regrads,
WANG
On 8 February 2011 16:41, Paolo Giannozzi wrote:
>
> On Feb 7, 2011, at 14:07 , WANG Wei wrote:
>
> > I find the bands.x can not work as the vdW-DF is activated.
>
Dear all,
I find the bands.x can not work as the vdW-DF is activated.
%
bands.x0051E0A4 vdw_df_mp_get_the1102
xc_vdW_DF.f90
bands.x00521E35 vdw_df_mp_xc_vdw_ 348
xc_vdW_DF.f90
emine kucukbenli, phd student, sissa, italy
>
> Quoting WANG Wei :
>
> > Dear all,
> >
> > Who can send me the make.sys for SR11000 supercomputer for reference? I
> > always failed in the compilation of
Dear all,
Who can send me the make.sys for SR11000 supercomputer for reference? I
always failed in the compilation of QE in SR11000 supercomputer. Thanks very
much.
Best Regrads,
Vei Wang
-
Institute for Material
or one of the other
> parts the developers have changed or added.
>
> Hope that helps.
>
> Mike Sullivan
> Institute of High Performance Computing, Singapore
> michael at ihpc.a-star.edu.sg
> http://www.sullivan.sg/
> http://www.ihpc.a-star.edu.sg/
>
> From: pw_forum-bounces at
)
Best,
WANG
On 13 January 2011 22:36, lan haiping wrote:
> Hi, This should be the dispersion correction, but not vdW functional scheme
>
>
> Best,
>
> H.
>
>
> On Thu, Jan 13, 2011 at 6:31 PM, Giuseppe Mattioli <
> giuseppe.mattioli at mlib.ism.cnr.it>
Hello, every one! I found the Quantume-espresso has been introduced van der
Waals density functional (vdW-DF). Who can show an example of the input file
within vdW-DF? I do not kwon how to peform a vdW-DF calculation. Thank you
very much.
Best
Regards,
Vei
WANG
+--
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