[Pw_forum] waring when running pw-gpu.x help

he GPU codes and don't know how > did such a warning occured. > Help! > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140319/a748f7fb/attachment.html

[Pw_forum] waring when running pw-gpu.x help

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[Pw_forum] About example tests in QE4.3.2

On Thu, 2014-03-20 at 00:30 +0800, ??? wrote: > QE4.3.2 has a package of examples and tests. > To test my GPU codes I don't think that the GPU-specific code works with QE 4.3.2: it has been developed later P. > , i select a relax file to test its performance. > Also in the package, it provides

[Pw_forum] Curie temperatur

please, can i calculate the curie temperature of the double perovskite with quntum espresso code if yes please helpe me to do it -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140319/bd372c49/attachment.html

[Pw_forum] Bug in the QHA code of hexagonal phases

t; | bc -l` in the [espresso directory]/QHA/Include/Tetrahedra To c2a=`echo "scale=8;1/$c2a1/2" | bc -l` Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140319/1e79071a/attachment.html

[Pw_forum] viscosity

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[Pw_forum] waring when running pw-gpu.x help

Really? Has anyone tried it on Android phone/tablet? On 19 Mar 2014 12:12, Nicola Marzari wrote: > On 19/03/2014 12:35, ??? wrote: >> i want to test the GPU version of QE. >> but when running an input file , the app terminated with a warning >> as >> the out file represents. >> i am worrying

[Pw_forum] waring when running pw-gpu.x help

On 19/03/2014 12:35, ??? wrote: > i want to test the GPU version of QE. > but when running an input file , the app terminated with a warning as > the out file represents. > i am worrying about the correctness of the GPU codes and don't know how > did such a warning occured. > Help! dunno. works

[Pw_forum] viscosity

On 19/03/2014 12:29, Anik Shrivastava wrote: > Dear all > > Can any one tell how can i calculate viscosity using green kubo and NEMD > also diffusion coefficient for binary metallic alloy using PWScf > > Thanks in Advance > > regards > > Anik > > Anik shrivastava > Senior Research Fellow > Naval

[Pw_forum] 3 additional frequencies (6 total) when only displace one atom in the PH.x calculation

> The complete ph.x outputs are attached You forgot to attach the output files. > 1. Why are there 3 additional frequencies? Shouldn't there only be 3 (omega > 73~75) due to the DoF of one atom? Look at the eigenvector and see if the three "-67 cm-1 " are translational modes.

[Pw_forum] difference between DFT+U+J and rotational invariant DFT+U of lda_u_kind =1

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[Pw_forum] Ag.pbe-dn-rrkjus_psl.0.1.UPF

Dear all: I want to use Ag atoms for my study, when ?'m searching suitable pseudo-potentials(pp), ? met Ag.pbe-dn-rrkjus_psl.0.1.UPF which has config='[Kr] 4d9.5 5s1.5 5p0.0'electronic configurations. Does anybody has an idea why A. Dal Corso generates like this (pp) ? Where can ? use this pp.

[Pw_forum] difference between DFT+U+J and rotational invariant DFT+U of lda_u_kind =1

oing please report the >> results on this forum. >> >> Hope this helps. best, >> >> Matteo >> >> >> >>> >>> Appreciate your help! >>> >>> Cheers >>> -- >>> Jia Chen >>> Postdoc, Columbia University >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Jia Chen > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140319/e7cd6272/attachment.html

[Pw_forum] weird error when computing phonons

Dear all, I have been calculating the phonons (QE 5.0.2) on a 6x6x6(=28) grid of q-points. There are 15 irreps and 5 atoms in the structure. Everything has gone fine until q-point 22, but q-point 23 has failed with error message: Error in routine phq_setup (1): problem with modes file I

[Pw_forum] seeking help to resolve an error.

Dear Dhavala Suri, The file which you sent is meant for 'pw.x', to calculate the bands (Kohn-Sham states at a given density, or local ie. Kohn-Sham potential). 'bands.x' is used to post-process the calculated band structure, namely to extract the eigenvalues from the wave functions. Which

[Pw_forum] seeking help to resolve an error.

Patel:25858] Abort before MPI_INIT completed successfully; not able to >> guarantee that all other processes were killed![cleardot.gif] >> >> -- >> With kindest regardsSincerely, >> Dhavala Suri >> >> >> > ___

[Pw_forum] difference between DFT+U+J and rotational invariant DFT+U of lda_u_kind =1

Dear Prof. Matteo Cococcioni, Thank you very much for explanation, it helps me a lot. According to the document of pw input file, rotational invariant DFT+U is implemented in pw now, with lda_u_type=1. I think my input files are correct, when I use rotational invariant DFT+U and DFT+U+J you