[Pw_forum] ask for a tsmd code

On Thu, 2014-02-06 at 13:53 +0100, Patriot Pershing wrote: > i would ask where i can find a copy of tsmd code "tsmd" = ? P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] charge density cal.

>> > >> > >> > >> best regard > >> > >> > >> > >> ehsan targholi > >> > >> graduate student of iust > >> > >> > >> > >> ___ > &g

[Pw_forum] obtain k-point for band structure calculation

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[Pw_forum] obtain k-point for band structure calculation

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[Pw_forum] NEB input cell parameters

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[Pw_forum] obtain k-point for band structure calculation

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[Pw_forum] obtain k-point for band structure calculation

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[Pw_forum] Testing Espresso with different pseudopotentials

ce between both files. Thanks in advance. Diego D?vila. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140206/900bf828/attachment.html

[Pw_forum] lambda tc and gaussian broadenind

Hello! When calculating electron phonon coefficients lambda and then Tc, in file lambda.out we get list of values for lambda omega log and Tc. In principle, how should I know which one of these sets of numbers I choose as final value? Maybe suggest me some literature where I can read about it

[Pw_forum] ask for a tsmd code

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[Pw_forum] Error in routine sym_rho_init_shell "lone vector" with fixed FFT dimension

8216, fax > +39-0432-558222 -- TU Bergakademie Freiberg Dipl. Chem. Thomas Gruber Institut f?r Theoretische Physik Leipziger Str. 23 / OG. 14 D-09599 Freiberg Tel: +49 3731 39-2006 Email: thomas.gruber at physik.tu-freiberg.de Webseite: tu-freiberg.de -- next part ---

[Pw_forum] obtain k-point for band structure calculation

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[Pw_forum] NEB input cell parameters

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[Pw_forum] NEB input cell parameters

Dear Mitul If I remember well you cannot perform NEB calculations in a variable-cell framework. You should choose a reasonable set of lattice parameters along the whole reaction path. HTH Giuseppe On Thursday 06 February 2014 07:36:18 Mitul Mundra wrote: > Hello, > > I need to do NEB

[Pw_forum] Compile QE v-4.3.2

Hi Axel, Oh, thank you. I forgot that the file needed for building dependencies. :-). Thanks, Trinh On 2/5/14 3:26 PM, "Axel Kohlmeyer" wrote: >On Wed, Feb 5, 2014 at 6:16 PM, Vo, Trinh (398C) >wrote: >> Dear QE users, >> >> In compiling QE in order to know whether the external fftw