[Pw_forum] vdW functional not implemented for spin polarized runs

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

[Pw_forum] Error in the NEB calculations using QE 4.3

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. >

[Pw_forum] vdW functional not implemented for spin polarized runs

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 > pub

[Pw_forum] vdW functional not implemented for spin polarized runs

;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-depen

[Pw_forum] Problems with vc-relaxed calculation

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

[Pw_forum] MD+vdW-DF is not implemented?

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 not im

[Pw_forum] error in vc-md at 700K, 72GPa calculations

, 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: > >

[Pw_forum] Problems with vc-relaxed calculation

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 PM, WANG Wei wrote: > > Dear QE users, > > > > Why are the total energy and press of the

[Pw_forum] Problems with vc-relaxed calculation

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 t

[Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF

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.

[Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF

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

[Pw_forum] Problem with vdW-DF2

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

[Pw_forum] Problem with NEB.x in QE-4.3

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

[Pw_forum] MD+vdW-DF is not implemented?

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 -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] MD+vdW-DF is not implemented?

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

[Pw_forum] error in vc-md at 700K, 72GPa calculations

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: ##

[Pw_forum] error in vc-md at 700K, 72GPa calculations

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: > >

[Pw_forum] van der Waals density functional

t; 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 pwscf.org [mailto:pw_forum-bounces at pwscf.org] On > Behalf

[Pw_forum] make.sys for SR11000 supercomputer

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

[Pw_forum] make.sys for SR11000 supercomputer

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 QE i

[Pw_forum] Problem with NEB.x in QE-4.3

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 -- next part -- An HTML attachment was

[Pw_forum] 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

[Pw_forum] bands.x can not work as the vdW-DF is activated

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. &g

[Pw_forum] k-points parallelization in pwscf 4.2.1

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:

[Pw_forum] k-points parallelization in pwscf 4.2.1

Dear Davide, Thank you for your reply. Best Regards, WANG -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110214/2b92e2ff/attachment.htm