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
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
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
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)
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,
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
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/
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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!
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own Unknown Unknown
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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
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
> >
> >
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Best Regards,
Hongze Xia
PhD candidate in Photovoltaics Engineering
University of New South Wales
Sydney 2052 Australia
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t pwscf.org
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rino, 50
10043 Orbassano (TO), Italia
Tel +39 011 9083138
Fax +39 011 9083666
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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,
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
molecule with many cores on a parallel machine.
===
Ge Xiaochuan(Giovanni)
4th year PHD Student
Condensed Matter
SISSA,Italy
===
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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
/ 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
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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
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,
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