[Pw_forum] Fw: diagonalization (ZHEGV*) failed when calculating raman intensity

0.0 The version is QE4.3.2. Thanks a lot for your help! Yours, Peng Tao -- --- PH.D. Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Ph

[Pw_forum] diagonalization (ZHEGV*) failed during ph calculation

', trans=.true., lraman=.true., elop=.true., / 0.0 0.0 0.0 The version is QE4.3.2. Thanks a lot for your help! Yours, Peng Tao -- --- PH.D. Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science

[Pw_forum] diagonalization (ZHEGV*) failed during ph calculation

0.0 The version is QE4.3.2. Thanks a lot for your help! Yours, Peng Tao -- --- PH.D. Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy

[Pw_forum] Can I use resluts of gamma point to calculate the phonon dispersion curve?

w many additional points you need to add depends on how far the > interatomic force constants extend and how large is your system. > for large systems even just gamma might be enough (need to be tested) > stefano > > On 09/24/2013 03:19 AM, Peng Tao wrote: > > Dear all, >

[Pw_forum] Only the rotation mode has imaginary frequency in 1 dimensional system

convergence with extremely large Ecutrho and K mesh. Thank you very much. Best regards, Peng Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research

[Pw_forum] Can I use resluts of gamma point to calculate the phonon dispersion curve?

and one-dimensional, so the gamma point is exclusively important. If it is possible to make use of previous results, plenty of time will be saved. Thank you very much! Warmest regards, Peng Tao -- --- PH.D. candidate Peng Tao

[Pw_forum] "not orthogonal operation" during vc-relax when optimizing graphene

curves(so the symmetry should not be broken), how could I do? Is there any convienient method to relax them? Thanks a lot. Yours, Peng Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National

[Pw_forum] The files for lambda.x are missing!

ert help me? Thanks a lot. Best regards, Peng Tao -- ------- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Aca

[Pw_forum] negative a2f(w) DOS

0.01357881 -0.00024374 0.000589 -0.03395255 -0.01641623 -0.01719604 -0.00034028 0.000651 -0.04039925 -0.01901221 -0.02092760 -0.00045944 0.000713 -0.04639784 -0.02108392 -0.02471030 -0.00060361 Best wishes,

[Pw_forum] My solution to "q not allowed" in a2F run while using q2r.x

uot;a2Fq2r.*", no matter how I changed the input files and deleted the tmp folders. To delete all files and begin with zero is the best choice! And thanks in advance, Mr. giannozz and Mr. Gao. Yours sincerely, Peng Tao -- -----

[Pw_forum] q not allowed when running q2r.x

Sorry, I assumed you are trying to calculate elph. -Original Messages- From: "Peng Tao" <ptao...@imr.ac.cn> Sent Time: Monday, July 16, 2012 To: "PWSCF Forum" Cc: Subject: Re: [Pw_forum] q not allowed when running q2r.x Where is the "elph=.true.&qu

[Pw_forum] q not allowed when running q2r.x

advance, > > Alejandro > > > > _______ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --

[Pw_forum] q not allowed in example07

c-relax instead of scf before phonon calculation. You can verify it in your *.dyn0 file. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-07-12 20:49:53,"Peng Tao" wrote: I'm sure there is something wrong I've

[Pw_forum] q not allowed when running q2r.x

> > Alejandro > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --

[Pw_forum] q not allowed in example07

sr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. / -- Please help me! Thanks in advance. Warmest regards, Peng Tao --- >

[Pw_forum] q not allowed in example07

regards, Peng Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86

[Pw_forum] GRID example of e-ph

it? Sincerely yours Plato Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751

[Pw_forum] Am I right?

sincerely, Plato Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ---

[Pw_forum] starting and expecting charges are differ when using ph.x

Dear all, I'm trying to calculate the phonon dispersion of charged system. I set tot_charge=0.5, and phonon calculation is executed after scf run. And an error occurs as follows: Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb (

[Pw_forum] Magnetic susceptibility in GIPAW calculation

t to investigate how the susceptibility varies with the time. Is it possible for GIPAW to realize this? Thank you very much and many regards. Plato Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Lab

[Pw_forum] Error band structure

$? $ECHO " done" Any help would be appreciated. Best regards, Said Asma bests Said Asma ________ -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-02

[Pw_forum] relativitic pseudopotential for Bi, PZ approximation

available as many as possible. Plato Tao > -- > ???: "Axel Kohlmeyer" > : 2012?4?12? ??? > ???: "Peng Tao" > ??: "ramzi alaya" , pw_forum > ??: Re: [Pw_forum] relativitic pseudopotential for Bi, PZ approximation > > On W

[Pw_forum] relativitic pseudopotential for Bi, PZ approximation

ciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie Unit? de Recherche sur les H?t?ro-Epitaxies et Applications -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science