[Pw_forum] cvs version of espresso

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[Pw_forum] Electron-phonon calculations in Examples 02 and 07.

On Mon, 4 Aug 2008, Amos Leffler wrote: AL> Dear Stefano, amos, AL>In Example02 I compared the reference file to the results file outputs as below: AL>referenceresults AL> si.phX.out 23065

[Pw_forum] cvs version of espresso

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[Pw_forum] cvs version of espresso

Bipul Rakshit wrote: > Dear Giovanni, > Thanks for the kind reply. This means the cvs version is only > available to ictp or sissa users. Am i write?? actually not. From the first link below: Anonymous CVS You have to define the environment variables CVS_RSH and CVSROOT. For csh/tcsh, us

[Pw_forum] Finite electric field calculation

Dear Hanghui, Paolo Umari might be better suited to answer the first question - he has fixed a few things lately, mostly to allow fields in arbitrary directions (I think). On the second one, I might be more helpful - as the electric field increases, or the k-point sampling becomes finer, the s

[Pw_forum] cvs version of espresso

Bipul Rakshit wrote: > Hello pwscf user, > I want to ask how to get and install the cvs version of espresso. I > want to install in my laptop with ifort and mkl libraries and also in > aix sp5 parallel machines. > regards > Bipul how to get: http://www.quantum-espresso.org/wiki/index.php/Develop

[Pw_forum] Small U for Co in ZnO for LDA+U

Dear all, the occupation matrix for the LDA+U calculations is computed starting from the atomic wavefuncitons which are ASSUMED to be normalized... Unfortunately a number of pseudopotentials (especially US ones) that have been generated in the past did not enforce the normalization of the

[Pw_forum] Electron-phonon calculations in Examples 02 and 07.

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[Pw_forum] finite electric field calculation (Paolo Umari)

Dear Alan, >I have two questions about finite electric field calculation based on > Berry phase. > First, I have found in the source code that the formula to calcuate the > polarization in the presence of finite electric field is different in > Version 4.0 from in Version 3.2. A couple of

[Pw_forum] optimization of any structure

Dar Sathya, Starting from version 4.0 there is an additional option for the vc-relaxation that may be worth trying. Just specify cell_dymanics='bfgs' in the &CELL namelist (and ion_dymanics='bfgs' in &IONS) and the optimization will be done with a quasi-newton bfgs algorithm. It has been recent

[Pw_forum] Electron-phonon calculations in Examples 02 and 07.

Dear Amos Leffler, what you are showing us is the error found by the script, which says that ...there was an error. have you verified the content of the several output files that are created by the codes in the result directory? they might be more informative and you may discover that y

[Pw_forum] cvs version of espresso

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