> >
> > NO. The double '//' is irrelevant. I am talking about
> > the content of
> > this message:
> >
> > > > cannot open restart file for
> > reading: /home/bramh
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
4/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
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Regards,
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Pradeep Research Group
IIT Madras, India
Mobile: +91-9940268725
Email: manojkumarapnwar at gmail.com
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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
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of Physics
?Universitas Indonesia
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f.org
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nnozzi, Dept of Chemistry,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
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>
>
>
> --
> 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.
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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.
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23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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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
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
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/
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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
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odadad
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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
o/
> mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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it is correct to perform the calculations of scf and nscf
with different occupations or not?
with regards,
Khodadad
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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
, 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
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, which one is the
correct fermi for the structure?
Thanks in advance,
Vatankhah
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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
>
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 *
>
>
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