[Pw_forum] Correlated wave-function in real space

Dear PWSCF users, I am currently writing an extension to the post processing part, combining information by an other program, to compute the superconducting order parameter in real space. In order to do this I need to calculate a correlated wave-function in real space, like CONJG(psi_nk(R - Co

[Pw_forum] << running QE in parallel >>

In data 28 agosto 2009 alle ore 17:11:59, I. Camps ha scritto: > ok, it is single processor with 4 cores. In other softwares, each > core is understood as a single processor, so at the end, I am able to > run job paralle in 4 "single" processors. How do QE understand the > number of processors?

[Pw_forum] << running QE in parallel >>

Dear Camps, let's have a look at all the output, not just the last line: In data 28 agosto 2009 alle ore 16:42:01, I. Camps ha scritto: > ... > Parallel version (MPI) This mean you have actually compiled the parallel version, good! > Number of processors in use: 1 But you ar

[Pw_forum] Correlated wave-function in real space

Dear Andreas I'm not sure I understood correctly what you want to do. I have a couple of questions/comments: 1) are you trying to reconstruct localized wavefunctions from the Kohn-Sham states? This is what Wannier functions are all about. 2) If you want a translated wfc from the fourier trans

[Pw_forum] GaAs Band structure

; As 0.25 0.25 0.25 > > K_POINTS automatic >10 10 10 0 0 0 > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping

[Pw_forum] ph.x can only address LDA potentials? (Gabriele Sclauzero)

Hi, --- On Fri, 8/28/09, ??? wrote: > But the result is very bad-20% higher than the experimental > one.. Which one is higher? Sometime 20% error looks acceptable, > Any body who have done Raman spectra can give me some help? The message from phq_setup.f90 is: 'third order derivatives not

[Pw_forum] ph.x can only address LDA potentials?

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[Pw_forum] << running QE in parallel >>

SOLVED! The problem is the script run_example. If I run the input file directly from the prompt using $PARA_PREFIX pw.x $PARA_POSTFIX < al001.rx.in > al001.rx.out I get the following output: *** Program PWSCF v.4.1starts ... Today is 28Aug2009 at 12:34:

[Pw_forum] Polarization testing warning

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[Pw_forum] << running QE in parallel >>

Thanks Lorenzo, > But you are running it with only one processor. > Having only one processor, you also have less than 4 processors per pool, > hence matrix diagonalization is done serially. ok, it is single processor with 4 cores. In other softwares, each core is understood as a single processor

[Pw_forum] << running QE in parallel >>

Hello all, I have a question about running QE in parallel. I installed LAM/MPI and then compiled QE with the parallel default options. Then I started running the examples. In the output of example 03, I get the following: *** ?Program PWSCF v.4.1??? starts ... T

[Pw_forum] << running QE in parallel >>

.com/ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- -- Duy Le PhD Student Department of Physics University of Central Florida. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090828/0743fc2f/attachment.htm

[Pw_forum] ph.x can only address LDA potentials?

Dear pw user, ??? wrote: > Dear Pw user: > > > I am trying to calculate Raman spectrum of some stuff. But it seems > that the ph.x complains whenever I use potentials other than LDA. It > gives error messages like: > > * The phonon code with ### and raman, elop or elph is not yet

[Pw_forum] Pw_forum Digest, Vol 26, Issue 73

7;, > outdir='./tmp', > prefix='gaas', > pseudo_dir='/espresso-4.0.4/pseudo' > / > > &system > ibrav=2, > celldm(1)=10.6827, > nbnd=8, > nat=2, > ntyp=2, > ecutwfc=40.0d0, > occupations='fixed', > nspin=1 > / > > &electrons > conv_thr=1d-6, > mixing_beta=0.7, > diagonalization='david' > / > > ATOMIC_SPECIES > Ga 69.723 Ga.pz-bhs.UPF > As 74.92160 As.pz-bhs.UPF > > ATOMIC_POSITIONS alat > Ga 0.0 0.0 0.0 > As 0.25 0.25 0.25 > > K_POINTS automatic > 10 10 10 0 0 0 > > > > > > > > > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090827/4066d8f5/attachment.htm > -- next part -- > A non-text attachment was scrubbed... > Name: GaAs.pdf > Type: application/pdf > Size: 14069 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20090827/4066d8f5/attachment.pdf > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 26, Issue 73 > > -- Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090828/93abce00/attachment-0001.htm