[Pw_forum] Error in routine cp_read_cell (1)

2012-12-03 Thread Bramha Pandey
> > > > NO. The double '//' is irrelevant. I am talking about > > the content of > > this message: > > > > > > cannot open restart file for > > reading: /home/bramh

[Pw_forum] ph.x: diagonalization (ZHEGV*) failed at some q-points

2012-12-03 Thread Paolo Giannozzi
On Dec 3, 2012, at 19:34 , Thomas Gruber wrote: > from cdiaghg : error # 868 > diagonalization (ZHEGV*) failed > > Can someone tell me why almost invariably, non-positive overlap matrix. > and what I should do to get my representations? It may turn out not to be an easy

[Pw_forum] Error while running tests and examples

2012-12-03 Thread manoj panwar
4/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Regards, Manoj Kumar Panwar, Pradeep Research Group IIT Madras, India Mobile: +91-9940268725 Email: manojkumarapnwar at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/9a3bdcac/attachment-0001.html

[Pw_forum] K_POINTS automatic

2012-12-03 Thread zahra vatankhah
84 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ___ > 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/20121203/ef73444f/attachment.html

[Pw_forum] Scalapack and QE Integration Problem

2012-12-03 Thread Iwan Darmadi
of Physics ?Universitas Indonesia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/e4480a8f/attachment.html

[Pw_forum] K_POINTS automatic

2012-12-03 Thread zahra vatankhah
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[Pw_forum] Error in routine cp_read_cell (1)

2012-12-03 Thread Bramha Pandey
nnozzi, Dept of Chemistry, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Thanks and Regards > Bramha Prasad Pandey > Indian School of Mines(ISM) > Dhanbad, INDIA. > > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/ac3d501b/attachment.html

[Pw_forum] ph.x: diagonalization (ZHEGV*) failed at some q-points

2012-12-03 Thread Thomas Gruber
Hello all, I have done a phonon calculation for a fully relaxed system with QE 4.3.2 and everything went fine. Then I increased the volume (~3%) and did a relax calculation: calculation = 'relax' restart_mode='from_scratch', tstress = .true. tprnfor = .true.

[Pw_forum] Error while running tests and examples

2012-12-03 Thread manoj panwar
URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/a0007204/attachment-0001.html

[Pw_forum] K_POINTS automatic

2012-12-03 Thread Lorenzo Paulatto
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/a9e2ed37/attachment.html

[Pw_forum] Error in routine cp_read_cell (1)

2012-12-03 Thread Paolo Giannozzi
Verify if your first run is successfully completed P. On Mon, 2012-12-03 at 19:43 +0530, Bramha Pandey wrote: > Dear All, > As Dear Prof. Paolo has assist me alot but due to my bad luck till i > haven't find solution. > Here i am giving my input script which is the modification of example1 > in

[Pw_forum] Error while running tests and examples

2012-12-03 Thread Lorenzo Paulatto
ulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/ede126e7/attachment.html

[Pw_forum] Error while running tests and examples

2012-12-03 Thread Lorenzo Paulatto
/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/34f6df3b/attachment.html

[Pw_forum] K_POINTS automatic

2012-12-03 Thread Giuseppe Mattioli
Dear Vatankhah The answer depends also on the kind of system... 111 or 000 are two different ways of sampling the first Brillouin zone. 000 indicates that the Monkhorst-Pack mesh is centered on the Gamma point. On the contrary, the 111 mesh is shifted from Gamma in order to avoid its

[Pw_forum] K_POINTS automatic

2012-12-03 Thread Lorenzo Paulatto
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[Pw_forum] DOS calculation

2012-12-03 Thread marziyeh khodadad
odadad ___ 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/20121203/f7eefa82/attachment-0001.html

[Pw_forum] K_POINTS automatic

2012-12-03 Thread Paolo Giannozzi
On Mon, 2012-12-03 at 11:44 +0330, zahra vatankhah wrote: > for example what is the difference between: > K_POINTS automatic > 20 20 1 1 1 1 > and > K_POINTS automatic > 20 20 1 0 0 0 k-point grids shifted (1) or not shifted (1) along the three lattice directions. Unless you have some reason

[Pw_forum] K_POINTS automatic

2012-12-03 Thread zahra vatankhah
o/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ___ > 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/20121203/5bfb2279/attachment.html

[Pw_forum] (no subject)

2012-12-03 Thread marziyeh khodadad
it is correct to perform the calculations of scf and nscf with different occupations or not? with regards, Khodadad -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/48afb463/attachment.html

[Pw_forum] Scalapack and QE Integration Problem

2012-12-03 Thread Paolo Giannozzi
On Mon, 2012-12-03 at 20:05 +0800, Iwan Darmadi wrote: > After scalapack installation, I try to configure (./configure), but > when I check the make.sys file, I find : > > SCALAPACK_LIBS= actually "configure" recognizes scalapack only in some selected cases: big parallel machines, or intel cpus

[Pw_forum] vc-relax calculation

2012-12-03 Thread marziyeh khodadad
, the new unit cell volume don?t change along vc-relax calculation and new unit cell is equal to first unit cell volume. With regards, Khodadad -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/1f73c3cb

[Pw_forum] K_POINTS automatic

2012-12-03 Thread zahra vatankhah
, which one is the correct fermi for the structure? Thanks in advance, Vatankhah -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121203/bc5bab54/attachment.html

[Pw_forum] K_POINTS automatic

2012-12-03 Thread Lorenzo Paulatto
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[Pw_forum] Frequency Dependent Dielectric Function (Layla Martin-Samos)

2012-12-03 Thread Paolo Giannozzi
On Mon, 2012-12-03 at 09:34 +0100, Layla Martin-Samos wrote: > Hi, you could try to use a larger smearing (larger degauss). and a more appropriate one: 'fermi-dirac' is known to yield very slow convergence wrt the k-point grid. Try 'marzari-vanderbilt' or 'methfessel-paxton' P. > > > cheers >

[Pw_forum] Frequency Dependent Dielectric Function (Layla Martin-Samos)

2012-12-03 Thread Layla Martin-Samos
23308 > Mo0.333 0.667 0.250 > Mo -0.333 -0.667 0.750 > K_POINTS automatic > 8 8 4 0 0 0 > > *--- * > > *Dr. Tsogbadrakh Namsrai * > > > ___ > 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/20121203/9ca691d3/attachment.html