Re: [Pw_forum] Compilation with intel compiler and MKL.

ave pw,x (with comma) not pw.x. Of course, I do not know if you did copy/paste from your script... Best regards, -- Goranka Bilalbegovic Department of Physics, Faculty of Science, University of Zagreb, Croatia ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Query during Fermi surface calculation

__ > > Pw_forum mailing list > > Pw_forum@pwscf.org <javascript:;> > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: giovanni.cant...@spin.cnr.it <javascript:;> > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org <javascript:;> > http://pwscf.org/mailman/listinfo/pw_forum -- Goranka Bilalbegovic Department of Physics, Faculty of Science, University of Zagreb, Croatia ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] xspectra examples in 5.1

Hello Sai, It was an interesting solution: I repeated the same job after several days on the same cluster, and then everything was OK also in QE 5.1. Best regards, -- Goranka Bilalbegovic Department of Physics, Faculty of Science, University of Zagreb, Croatia On Fri, Dec 12, 2014 at 8:06 PM

[Pw_forum] xspectra examples in 5.1

-- Goranka Bilalbegovic Department of Physics, Faculty of Science, University of Zagreb, Croatia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140727/bb8d41f1/attachment.html

[Pw_forum] errors in *.err files

answer. Best regards, -- Goranka Bilalbegovic Department of Physics, Faculty of Science, University of Zagreb, Croatia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130523/a41478c7/attachment.html

[Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90

On Wed, Jan 11, 2012 at 3:46 PM, Paolo Giannozzi wrote: > On Wed, 2012-01-11 at 15:09 +0100, Goranka Bilalbegovic wrote: > > > I do not run dynmat.x for N >1, but for N=1. > > if you run in parallel on 1 processor, it works > > Not on the cluster I am using. However,

[Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90

On Wed, Jan 11, 2012 at 2:50 PM, Paolo Giannozzi wrote: > On Wed, 2012-01-11 at 13:23 +0100, Goranka Bilalbegovic wrote: > > > However, the CH4 part of example 9 from 4.3.2, compiled with ifort > > 11.1, on the Linux cluster, still does not work > > do not ru

[Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90

258 failed: execution daemon on host ... didn't accept task DONE In *.out there is only: Reading Dynamical Matrix from file ch4.dyn.xml Therefore it stops before writing: Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = ... Thank you for any help. -- Goranka Bilalbegovic, Depar

[Pw_forum] Intel MPI

regards, -- Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagreb, Croatia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/be7bd64e/attachment.htm

[Pw_forum] about the program style of pwscf

er (2009) W. S. Brainerd, Guide to Fortran 2003 Programming, Springer (2009) Best regards, -- Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagreb, Croatia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pip

[Pw_forum] about the program style of pwscf

Sorry, google mail did not send my signature, hope that now is OK. On Wed, Aug 11, 2010 at 11:47 AM, Goranka Bilalbegovic < gbilalbegovic at gmail.com> wrote: > If someone is an absolute beginner, and there is nobody around in real > life to help, then after finishing with the Fort

[Pw_forum] about the program style of pwscf

If someone is an absolute beginner, and there is nobody around in real life to help, then after finishing with the Fortran tutorial, for example: http://www.cs.mtu.edu/~shene/COURSES/cs201/NOTES/fortran.html it is perhaps rather hard to understand how Quantum Espresso and pwscf are organized.

[Pw_forum] About phonon lifetimes

f Alberto Debernardi, Anharmonic Properties of Semiconductors from Density Functional Perturbation Theory: http://www.sissa.it/cm/thesis/1995/debernardi.ps.gz Best regards -- Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagreb, Croatia -- next part ---

[Pw_forum] About GWW

On Mon, May 31, 2010 at 6:34 PM, Goranka Bilalbegovic < gbilalbegovic at gmail.com> wrote: > > > On Mon, May 31, 2010 at 6:00 PM, shudong wang wrote: > >> >> I kown the V4.2 pwscf can have performed GW calculation. Does it can deal >> with various system?For ex

[Pw_forum] About GWW

s yes for all your questions above. You may find very useful: http://gww.qe-forge.org/index.php?page=intro Examples (for benzene molecule and Si bulk) are on: http://gww.qe-forge.org/index.php?page=tutorial Best regards, -- Goranka Bilalbegovic, Department of Physics, Faculty of Science, Un

[Pw_forum] Help regarding the generation of Pseudopotentials for rare earths?

97.html (this was found by internal search facility of QE) -- Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagreb, Croatia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100526/3259c26b/attachment.htm

[Pw_forum] cannot run the pw code

gt; have the possibility to follow some introductory course to linux in you > institution, that would help immensely. > This link Lorenzo suggested is "Bash Reference Manual". One good (my students like it) UNIX/Linux Tutorial for Beginners is at: http://www.ee.surrey.ac.uk/Teaching/U

[Pw_forum] MKL 10.2 not recognized by configure script / Xeon=amd64?

problems. Best wishes, Goranka Bilalbegovic Department of Physics, University of Zagreb Croatia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091016/37046b46/attachment.htm

[Pw_forum] gipaw quartz example

ments" table by Prof. Pekka Pyykko is also available at: http://www.chem.helsinki.fi/~pyykko/Q2008.pdf The same value is on the WebElements: http://www.webelements.com/oxygen/nmr.html Best regards, Goranka --- Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagre

[Pw_forum] paramagnetic defects in solids

e been using).:) I agree with your committee member.:) Best regards, Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagreb, Croatia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090227/a11ec691/attachment-0001.htm

[Pw_forum] condor grid script

that soon everything is going to be OK on the grid. Best regards, Goranka Bilalbegovic Department of Physics, Faculty of Science, University of Zagreb, Croatia

[Pw_forum] condor grid script

for any advice about this problem and/or using the grid and Condor for espresso jobs. Best regards, Goranka Bilalbegovic Department of Physics, Faculty of Science University of Zagreb, Croatia

[Pw_forum] Voronoi polyhedra volume

Nicola Marzari wrote: > > > Hi Kostya, > > a few possibilities, although I'm not sure they work with > periodic boundary conditions: > > http://netlib.bell-labs.com/netlib/voronoi/hull.html > > http://www.csb.yale.edu/userguides/datamanip/volume/volume_descrip.html > > http://www.qhull.org/ > > >

[Pw_forum] make PW error

> On Friday 26 September 2003 15:18, Victor Trubitsin wrote: > > Hm..., I have not two versions of this module! I removed all : > > *o,.d.*.mod and recompiled and again got the same error. > > does this happen with version 7 of intel compiler (ifc)? try the very > latest release, or an

[Pw_forum] pw.1.3.0 on Linux cluster (mpirun)

Hello. > check first if it works > - compiled for serial execution Yes, it works. > - compiled for parallel execution, executed on one processor No, it does not work (calculation goes on, empty output, no error messages, job.save is formed in this case). In conclusions, pw.1.3.0 compiled with

[Pw_forum] pw.1.3.0 on Linux cluster (mpirun)

The compiler for pw.1.3.0 is PGI 4.1.2 and it was ifc 7.1.008 for pw.1.2.0. I forgot that I changed the compiler because of the ifc "compiler internal error, please report to Intel corporation..." I do not have ifc 6.*, and would be happy to know which version of ifc 7.1.* (if any) compiles

[Pw_forum] pw.1.3.0 on Linux cluster (mpirun)

Hello. I am executing pw.1.2.0 on the Linux cluster (mpi, PBS) without problems using PARA_PREFIX = mpirun -np 8, PARA_POSTFIX = -npool 8. However, pw.1.3.0 does not work on the same cluster with the same execution line. Job starts, but the files in out_dir are not formed. I also tried with

[Pw_forum] NAG compiler and PWscf 1.2.0

> > this is either a problem of your libraries or of your way of linking, > not of the code > > Paolo > Thanks for your answer. I will check the libraries and the way of linking (at the same time I did instalation and linking of the same libraries on SGI ORIGIN, sgi f90 compiler, and there

[Pw_forum] NAG compiler and PWscf 1.2.0

e used if any procedure names contain underscores"). This "-f77" option does not help. ------