[Pw_forum] wave function coefficients

2014-03-26 Thread Robert Hembree
Hi Ahskan There are a couple of ways you can do this. The first and probably the most simple way is to hook directly into the pwscf libraries with some fortran code. Look at PP/pw_export.f90 for inspiration in those regards. Alternatively you can instead actually run pw_export.x which will give yo

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

2014-03-26 Thread Kan-Ju Lin
rg >> http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ >

[Pw_forum] Problem with PWCOND

2014-03-26 Thread Paolo Giannozzi
On Wed, 2014-03-26 at 17:01 +0100, vborisov wrote: > init :432.25s CPU 18519.07s WALL ( 1 calls) in PWCOND/src/do_cond.f90, place some calls to print_clock('init') between the calls to start_clock('init') and stop_clock('init'). With a few attempts you should be able to locate

[Pw_forum] Problem with PWCOND

2014-03-26 Thread Alex Smogunov
.84s WALL ( 1 calls) > > Notice the large difference between the CPU and the WALL times > for the init subroutine. This was observed during the parallel > execution with different number of processors both for 5.0.1 and > 5.0.2 versions, and on different architectures using OPENMPI > environment. > > I would very much appreciate any help with these matters. > > With kind regards, > Vladislav Borisov > > > Max Planck Institute of Microstructure Physics > Weinberg 2, 06120, Halle (Saale), Germany > Tel No: +49 345 5525448 > Fax No: +49 345 5525446 > Email: vborisov at mpi-halle.mpg.de > > ___ > 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/20140326/87a5576e/attachment.html

[Pw_forum] Problem with PWCOND

2014-03-26 Thread vborisov
Dear all, I noticed a problem while using the PWCOND code for calculating the transmission for more than one k-point within the two-dimensional BZ. Whereas there is no problem with the conductance calculation for a single k-point, the following error message appears once I provide a list with n>=

[Pw_forum] citing Quantum ESPRESSO

2014-03-26 Thread Dmitry Pshenay-Severin
ld you, please, help me to properly add manufacturer name, the city and state of its location. Best regards, Dmitry -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140326/abaea62b/attachment.html

[Pw_forum] regarding thermal conductivity

2014-03-26 Thread Sridhar Sadasivam
s, Henan University of Science and Technology, Henan, China > ___ > 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/20140326/9e4134a6/attachment.html

[Pw_forum] On the run of GPU version of QE

2014-03-26 Thread Alexander G. Kvashnin
re not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > > ___ > 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/20140326/16b6007b/attachment.html

[Pw_forum] regarding thermal conductivity

2014-03-26 Thread xirainbow
Sorry, I do not think so. On Wed, Mar 26, 2014 at 1:07 AM, kulwinder kaur wrote: > > hello QE user > > how can i find thermal conductivity using quantum espresso code? > > > > > > -- > Regards > kulwinder kaur > physics department > panjab university chandigarh > > __

[Pw_forum] On the run of GPU version of QE

2014-03-26 Thread Filippo Spiga
On Mar 26, 2014, at 12:33 AM, Alexander G. Kvashnin wrote: > mpirun -np 2 /qe-dir/bin/pw-gpu.x -in input > output > > And it will start with 2 MPI process and get 2 GPUs on my host. Is it correct? Yes. But if 2 MPI processes are enough to run the calculation I suggest to run the code in seria