[Pw_forum] unable to compile gipaw

2013-06-12 Thread Paolo Giannozzi
On Thu, 2013-06-13 at 00:55 +0800, Abhishek Banerjee wrote: > gipaw_routines.f90(191): error #6580: Name in only-list does not > exist. [NWFCU] > USE ldaU, ONLY : lda_plus_U, nwfcU you are trying to compile incompatible versions of gipaw and qe P. -- Paolo Giannozzi, Dept. Chem

[Pw_forum] Problems with pwscf at FERMI (CINECA)

2013-06-12 Thread Paolo Giannozzi
I said "files", not "file" ... where are the four others? Ba 137.3 Ba.pbe-spn-kjpaw_psl.0.2.3.UPF Ge 72.6 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF Cu 63.5 Cu.pbe-dn-kjpaw_psl.0.2.UPF O 16.0 O.pbe-paw-largerc-gipaw-nh.UPF On Wed, 2013-06-12 at 19:15 +0200, Pietro Bonfa' wrote: > D

[Pw_forum] Problem with turbo_spectrum

2013-06-12 Thread foster...@gmail.com
Thanks Marton, that was the problem. On Jun 12, 2013, at 5:45 PM, Marci wrote: > Hi Mike, > > I think you used a wrong keyword in your input file. Try rerunning > with "extrapolation" instead of "terminator". > > See also this thread: > http://qe-forge.org/pipermail/pw_forum/2012-November/1003

[Pw_forum] Problems with pwscf at FERMI (CINECA)

2013-06-12 Thread Pietro Bonfa'
Dear prof. Giannozzi, The pseudo is this one: http://www.quantum-espresso.org/wp-content/uploads/upf_files/H.pbe-rrkjus.UPF [pbonfa00 at fen07 ppot]$ md5sum H.pbe-rrkjus.UPF 7cc9d459525c9a0585f487a71c3c9563 H.pbe-rrkjus.UPF Btw, with the PAW pseudo in the PSL library (H.pbe-kjpaw_psl.0.1.UPF)

[Pw_forum] Parallelization

2013-06-12 Thread Paolo Giannozzi
On Tue, 2013-06-11 at 19:57 +, vijaya subramanian wrote: > Hi Paolo you know, there are 1605 subscribed user on the pw_forum mailing list. Even if part of them are actually disabled, it is a lot of people. Why do you address to me? Your unit cells are quite large, your cutoff is not small,

[Pw_forum] Problems with pwscf at FERMI (CINECA)

2013-06-12 Thread Paolo Giannozzi
Very strange. The number printed in the error message is 96^2, so it looks like you have L in the augmentation function up to 95, instead of 4 as expected. Could you please put a copy of your UPF files somewhere on Fermi where they can be read by anybody? P. On Wed, 2013-06-12 at 15:24 +0200, Pie

[Pw_forum] Problem with turbo_spectrum

2013-06-12 Thread Marci
Hi Mike, I think you used a wrong keyword in your input file. Try rerunning with "extrapolation" instead of "terminator". See also this thread: http://qe-forge.org/pipermail/pw_forum/2012-November/100375.html. The input file check is implemented in the SVN version: http://qe-forge.org/gf/project/

[Pw_forum] Parallelization

2013-06-12 Thread vijaya subramanian
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[Pw_forum] Problem with Matdyn.x

2013-06-12 Thread Hongze Xia
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[Pw_forum] fermi energy shift for different kmesh

2013-06-12 Thread Yue-Wen Fang
vices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> I will persist until I succeed! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/

[Pw_forum] Problem with turbo_spectrum

2013-06-12 Thread Michael Foster
own Unknown Unknown -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/70c0d08a/attachment.html

[Pw_forum] Problems with pwscf at FERMI (CINECA)

2013-06-12 Thread Pietro Bonfa'
Dear All, I have a problem running a simulation on the Fermi supercomputer hosted at Cineca. The same input runs fine on my local cluster (not sure if the scf loop will ever converge, the calculation exceeds the capabilities of my local resources) I get the following error when I add an interstit

[Pw_forum] Parallelization

2013-06-12 Thread vijaya subramanian
00 > > number of iterations used = 8 plain mixing > > Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) > > EXX-fraction =0.00 > > Non magnetic calculation with spin-orbit > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > ___ > 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/20130612/d07cd129/attachment.html

[Pw_forum] Problem with Matdyn.x

2013-06-12 Thread Hongze Xia
Best Regards, Hongze Xia PhD candidate in Photovoltaics Engineering University of New South Wales Sydney 2052 Australia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/28b46b73/attachment.html

[Pw_forum] wavefunction normalization

2013-06-12 Thread Hongze Xia
t pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/1590bddb/attachment.html

[Pw_forum] wavefunction normalization

2013-06-12 Thread Hongze Xia
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[Pw_forum] problems with charged systems + hybrid functionals

2013-06-12 Thread DELLACA' Valentina (CRF)
rino, 50 10043 Orbassano (TO), Italia Tel +39 011 9083138 Fax +39 011 9083666 www.crf.it<http://www.crf.it> -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/8fa1373a/attachment.html

[Pw_forum] unable to compile gipaw

2013-06-12 Thread Yong Xue
> ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/25859437/attachment.html

[Pw_forum] fermi energy shift for different kmesh

2013-06-12 Thread Giovanni Cantele
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[Pw_forum] wavefunction normalization

2013-06-12 Thread Duy Le
This should be an easy check. You can just sum all grid data, then multiply the obtained number with dV. Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Tue, Jun 11,

[Pw_forum] Parallelization

2013-06-12 Thread Duy Le
Just want to be clear, I am not Paolo !!! If you need more memory, you should not increase number of cores to a huge number. Instead, you can ask for more nodes but use less number of cores per node. For instant, you can ask for 16 nodes and use 6 cores per node. Check you environment, but it is

[Pw_forum] nb less than the number of proc

2013-06-12 Thread xiaochuan Ge
molecule with many cores on a parallel machine. === Ge Xiaochuan(Giovanni) 4th year PHD Student Condensed Matter SISSA,Italy === -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/6b7e0e85/attachment.html

[Pw_forum] About XC

2013-06-12 Thread Paolo Giannozzi
On Tue, 2013-06-11 at 23:09 -0700, Mohsen Modaresi wrote: > Is there any way to turn-off the XC in this code? try input_dft='nox-noc' P. -- 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 Matdyn.x

2013-06-12 Thread Lorenzo Paulatto
/ 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 5 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/3e9c0595/attachment.html

[Pw_forum] Problem with Matdyn.x

2013-06-12 Thread Paolo Giannozzi
On Wed, 2013-06-12 at 13:34 +1000, Hongze Xia wrote: > > Parallel version (MPI), running on 1 processors > > At line 377 of file matdyn.f90 (unit = 5, file = 'stdin') > > Fortran runtime error: Bad integer for item 1 in list input > > K-POINTS crystal this line shouldn't be there, IIRC

[Pw_forum] wavefunction normalization

2013-06-12 Thread Paolo Giannozzi
On Wed, 2013-06-12 at 13:23 +1000, Hongze Xia wrote: > As far as I know, > psi(r) = \sum_k c(n,k)*exp(-i r*k) > > \sum_n c*(n,k)*c(n,k) = 1 this is true only for norm-conserving pseudopotentials P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208,