Re: [Pw_forum] problem with bands.x

Dear Paolo Giannozzi, Thank you very much, I have downloaded espresso-5.0.2-5.0.3.diff and then I run the following command line > patch -p1 < espresso-5.0.2-5.0.3.diff the response is in the attached file Thank you very much From:

Re: [Pw_forum] problem with bands.x

It was fixed more than 3 years ago: http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=128 Paolo On Wed, Sep 21, 2016 at 8:26 PM, Abdullah N. Albarakati < anbarak...@uqu.edu.sa> wrote: > Dear experts, > > I want to calculate bans structure for a system having 80 atoms. I run a >

[Pw_forum] problem with bands.x

Dear experts, I want to calculate bans structure for a system having 80 atoms. I run a scf and bands calculations and then UI used bands.x . The output of bands.x is below " Program BANDS v.5.0.2 (svn rev. 9392) starts on 21Sep2016 at 21: 3:39 This program is part of the

Re: [Pw_forum] segmentation fault XSpectra and GIPAW

Dear Davide Me too I use 14.02 Everything work fine Thanks a lot to everyone Dearly Lorenzo Inviato da iPhone > Il giorno 21 set 2016, alle ore 13:50, Davide Ceresoli > ha scritto: > > Dear Lorenzo's, > I've just tested GIPAW with QE snapshot of Sep 19, > and

Re: [Pw_forum] mixed supercells

Thanks everyone for the advices. But I think I am facing a bigger problem. I would like to analyse the interface between a metal and a semiconductor, but many issues come to my mind: 1. how should I define the system? I will have a system requiring smearing while the other won't; 2.how to relate

Re: [Pw_forum] mixed supercells

And if you have no experimental hint of the behavior of cell parameters at the interface you can start by averaging the parameters, with a (hopefully little) strain of both materials. HTH Giuseppe On Wednesday, September 21, 2016 03:09:49 PM Jess Wellendorff wrote: > The VNL "Interface

Re: [Pw_forum] mixed supercells

The VNL "Interface Builder" would make it very easy for you to build a minimum-strain interface: http://docs.quantumwise.com/tutorials/ag_au_interface/ag_au_interface.html On 09/21/2016 03:04 PM, Lorenzo Paulatto wrote: Dear Lorenzo, you cannot specify different periodicity, you have to

Re: [Pw_forum] mixed supercells

Dear Lorenzo, you cannot specify different periodicity, you have to build a super-cell, as big as the 3x3 cell of the first material, or the 2x2 cell of the second, then you fill it with 9 units of the first material and 4 of the other. This can be done by hand (the first time it'll take you an

[Pw_forum] mixed supercells

Good afternoon, I am trying to model the interface between two solid with different cella parameter. By looking at their experimental cell value I am supposed to stack a 3x3 slab onto a 2x2 slab made of different material. My problemi s the "CELL_PARAMETERS" card; i found some difficulties to

Re: [Pw_forum] segmentation fault XSpectra and GIPAW

Dear Lorenzo's, I've just tested GIPAW with QE snapshot of Sep 19, and I haven't got any crash like the one reported. I'm using Intel compiler 2015.0.3. Best, Davide On 09/20/2016 01:59 PM, Lori 91 wrote: > Dear Lorenzo > Thanks a lot after I will try > Thanks again > Dearly >

Re: [Pw_forum] Parallel Processing Problem

What comes before "pw.x" is an option of "mpiexec". It doesn't look like a QE problem. Paolo On Tue, Sep 20, 2016 at 8:42 PM, Kanak Datta wrote: > > Dear researchers > > I have been facing problem while running quantum espresso in parallel > format. I have been using the

Re: [Pw_forum] compilation error

It looks like a problem of your mpif90 compiler, not of QE Paolo On Wed, Sep 21, 2016 at 8:21 AM, Uttam Paliwal wrote: > > i i am trying to compile espresso -6.0 beta on windows 7 through cygwin. > the ./configure script completed successfully. but when i run make all then

[Pw_forum] compilation error

i i am trying to compile espresso -6.0 beta on windows 7 through cygwin. the ./configure script completed successfully. but when i run make all then found following error make[3]: Entering directory '/cygdrive/f/espresso-6.0-beta/S3DE/iotk/src' make[3]: Nothing to be done for 'loclib_only'.