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in advance
with regards
S. Appalakondaiah
PhD Student
University of Hyderabad
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& Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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84 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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9
> Pleas guide me
> Thank you
>
--Dr. Mutlu ?OLAKO?ULLARITrakya
Universitesi Fen FakultesiFizik Bolumu
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If I remember correctly, the first test is performed for the
semilocal form of the pseudopotential, and thus yields by
construction the same eigenvalues; the second, with the
separable (Kleinman-Bylander) form, which may sometimes
badly fail
P.
On Tue, 2014-07-29 at 19:52 +0200, WF wrote:
>
i had this kind of error
it does gonna help you
try it
On 7/30/14, Lorenzo Paulatto wrote:
> On 07/30/2014 11:07 AM, ashkan shekaari wrote:
>> in the files scf.in and nscf.in always use wf_collect=.true.in
>> section
>>
>
> Please don't: it is not necessary in this case and will slow
Xcrysden doesn't show surfaces unless you istruct it
to show them (tools -> data grid). Did you?
P.
On Wed, 2014-07-30 at 01:30 +, Li, Run wrote:
> Dear all,
>
>
>
> I run into some problem trying to visualize the STM image with
> Xcrysden. I followed the hands-on tutorial
>
in the files scf.in and nscf.in always use wf_collect=.true.in
section
On 7/30/14, ashkan shekaari wrote:
> meanwhile , espresso is weak in optical properties
>
> you may try wien2k for this reason .
>
> On 7/30/14, ashkan shekaari wrote:
>> dear fataneh
>>
>> you are out of RAM .
>>
meanwhile , espresso is weak in optical properties
you may try wien2k for this reason .
On 7/30/14, ashkan shekaari wrote:
> dear fataneh
>
> you are out of RAM .
>
> for this reason :
>
> 1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70
> Ry
>
> 2- charge density
dear fataneh
you are out of RAM .
for this reason :
1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70 Ry
2- charge density cutoff (ecutrho) is of large value , i suggest 170 or 200 Ry
On 7/25/14, fataneh bostan afroz wrote:
> Dear
> I want to calculate optic
Honestly I don't see how this could affect the calculation.
wf_collect affects the way wavefunctions are stored on disk, it has to
be used if you plan to run some post-processing tools with a different
number of cpus than the self-consistent calculation. In this case
Fataneh could run
Dear Uri,
you could go to the quantum-espresso website and download.
We also try to keep here a go-to list of default pseudopotentials
for all the members of our group:
http://theossrv1.epfl.ch/Main/Pseudopotentials
nicola
On 29/07/2014 19:23, Uri Argaman
On 07/30/2014 11:07 AM, ashkan shekaari wrote:
> in the files scf.in and nscf.in always use wf_collect=.true.in
> section
>
Please don't: it is not necessary in this case and will slow the
calculation down and use more memory.
And please stop giving random advice, I understand your
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On 07/30/2014 11:02 AM, ashkan shekaari wrote:
> dear fataneh
>
> you are out of RAM .
>
> for this reason :
>
> 1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70 Ry
>
> 2- charge density cutoff (ecutrho) is of large value , i suggest 170 or 200 Ry
>
I'm curious where did
PhD Student Moscow
Institute of Physics and Technology http://mipt.ru/
<http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>*
*141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia*
*Junior research scientist Technological Institute for Superhard and Novel
Carbon Materialshttp://www.tisnum.ru/
<http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=>
<http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190,
Central'naya St. 7a, Troitsk, Moscow Region,
Russia=*
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g list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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Dear all QE users,
I'd like to ask you if you know if it is possible to use the SaX package for
calculate with GW approximation the band structure of a material.
Thanks in advance,
Tommaso
Universit? C? Foscari di Venezia
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