maraj University,
> Madurai.
>
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MOHNISH,
---------
Mohnish Pandey,
PhD Student,
Center for Atomic-scale Materials Des
t;
>
>
>
> K_POINTS {automatic}
>
> 2 2 1 0 0 0
>
>
>
> Valentina Dellac?
> Group Materials Labs
> PA - Virtual Analysis & Materials Modelling
>
>
> Centro Ricerche Fiat S.C.p.A.
> Sede legale e amministrativa: Strada Torino, 50
> 10043 Orbassano (TO), Italia
> Tel +39 011 9083138
> Fax +39 01
33969 65.42845937
> atom2 type 1 force = -39.98837920 -39.97896189 -39.94906074
> atom3 type 2 force = 148.86971851 148.86160168 148.92941675
> atom4 type 2 force = -69.52414233 -
ish,
> Thank you so much for your information. By any chance, if you have
> any reference works that mention about this. Would you please direct me to
> them?
>
> Regards,
> Tram
>
>
> On Tue, Jun 18, 2013 at 11:56 PM, mohnish pandey gmail.com>wrote:
>
>
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Center for
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>
> Dongsheng
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anks
>>
>> Xue
>> --
>> Ms. Xue Yong(??)
>> Department of Physics and Engineering Physics
>> University of Saskatchewan
>> 116 Science Place
>> Saskatoon, SK S7N 5E2
>
,
-
Mohnish Pandey,
PhD Student,
Center for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
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> Institute of Metal Research, Chinese Academy of Sciences
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Energy
> Griffith School of Environment
> Gold Coast Campus, Griffith University
> QLD 4222, Australia
> Tel:(61-7) 5552 8456
> Fax:(61-7) 5552 8067
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---------
Mohnish Pandey,
PhD Student,
Center for Atomic Scale Materials Design,
Department of Physics,
Tech
t; NRC Research Associate
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> Washington, DC 20375
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0.8750
> K_POINTS (automatic)
> 8 8 6 1 1 1
>
>
> Thanks in
> advance.
>
>
> BOUTAIBA Farouk
> Department of Physics
> Faculty of Science
> University of Science and Technology of Oran
> Oran Algeria
>
> _______
s
>> quiet large), and I did not know about projwfc.x.
>> I have a further question concerning the DOS. If I wish to know about the
>> DOS of my system, which uses the hybrid functional implementation, am I
>> able to use the projwfc.x? Is'n it a postprocessing tool?
comments:
> #
> # Be careful these PPs might have problems.
> #
>
> Kind regards,
> Pietro Bonfa'
>
>
>
>
> On 04/04/13 10:13, mohnish pandey wrote:
> > Dear QE users,
> >
> > Does anybody have Mn PAW PP. I checked on QE PP database but its not
>
Dear QE users,
Does anybody have Mn PAW PP. I checked on QE PP database but its not
available. If anybody of you have it, can you please provide me? Thanks a
lot in advance.
--
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MOHNISH,
-
Mohnish Pandey,
PhD Student
m/rediffmailpro/business-email?sc_cid=sig___=sig=sig=host>
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'gauss',
> >> >> degauss = 0.01,
> >> >> /
> >> >>
> >> >> diagonalization='david',
> >> >> mixing_beta = 0.3,
> >> >> conv_thr = 1.0d-8,
> >> >> /
> >> >> ATOMI
>
>
>
>
> "Apologizing does not mean that you are wrong and the other one is right...
> It simply means that you value the relationship much more than your ego.."
>
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---------
Mohnish Pan
potential of type ultrasoft for a doped element for example
> (Cd).
>
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>
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------
616 2.55997
>
>
> K_POINTS {automatic}
> 1 2 2 0 0 0
>
> Thanks in Advance
> Vijaya
>
>
>
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arekha Ram,
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t of Physics
> The Islamia University of Bahawalpur,Pakistan
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--
??? O?? 16.0? O.pbe-rrkjus.UPF
>> > ??? H??? 1.0? H.pbe-rrkjus.UPF
>> > ATOMIC_POSITIONS angstrom
>> >
>> > K_POINTS automatic
>> > ? 1 1 1?? 1 1 1
>> >
>> >
>> > Cheers,
>> >
>> > Matthew Reish
>
s(alpha) ).
And next time you post on this forum please sign in your affiliation.
>
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---
s,
MOHNISH,
-----
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
--
nd Regards
> Bramha Prasad Pandey
> Assistant Professor (Electronics and Communication Engg)
> GLA Group of Institutions, Mathura.
> Ph. No. 08954143009
> email id pandey.bramha at gmail.com
>bpglaitm at yahoo.co.in
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---------
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
---
il: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
> skype: giovannilapenna
>
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advance.
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MOHNISH,
---------
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-
-- ne
Nuclear Engineering
> North Carolina State University
> Campus Box 7909
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des.
>
> Thank you.
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---------
Mohnish
--
>
> Message: 1
> Date: Fri, 21 Oct 2011 09:10:39 +0200
> From: Paolo Giannozzi
> Subject: Re: [Pw_forum] error band structure of ZnO
> To: PWSCF Forum
> Message-ID: <1319181039.31930.6.camel at fe12lx.fisica.uniud.it>
> Content-Type: text/plain
>
> On F
lcin
>
> On Oct 19, 2011, at 10:53 PM, mohnish pandey
> wrote:
>
> Dear Gulcin !
>
> To run an an input file for example an input file of pw.x you should invoke
> the command for pw.x. /espresso directory/bin/pw.x
> abc.scf.out. In this /espresso directory/ is the addres
how can i run it.
>
> Thanks,
>
> Gulcin
>
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-----
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BTech-Mtec
democritos.it/mailman/listinfo/pw_forum
>
>
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MOHNISH,
-----
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical
ww.democritos.it/mailman/listinfo/pw_forum
>
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MOHNISH,
-
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-
ed to 100+ iteration, but the convergence still cannot be
> achieved.
>
>
> On Fri, Sep 2, 2011 at 11:45 AM, mohnish pandey
> wrote:
> > Try reducing "beta"
>
> >On Wed, Aug 31, 2011 at 8:07 AM, WF wrote:
>
> > Hello everyone,
> >
>
ty
>
> --****
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The University *of* Western Ontario
> London, On Canada, N6A 5B7
> Phone: 519-661-2111 Ext: 87871
>
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-----
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project A
,
MOHNISH,
-----
Mohnish Pandey
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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tant or atomic spacing related?
>
> Any clue would be of great help.
>
> Thanks in advance.
>
>
> Rgds
> Deepak
>
>
>
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for help..
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y way to get the data from those files?
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----------
5266
>
> Dr. G. A. Bocan
> Surface Physics Group,
> Centro At?mico Bariloche,
>
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---------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-
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>
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MOHNISH,
---------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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Y6
,
MOHNISH,
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Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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-
-
0 0.0 0.359333481
Se 0.3 0.7 0.860073579
End final coordinates
--
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MOHNISH,
---------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
II
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Y6927262,5th Y
elization strategies you can trade some speed with increased memory.
>
> stefano
>
> mohnish pandey wrote:
> > Dear QE users,
> > I am trying to see how the runtime scales with
> > number of processors. I did the same calculation using one node
with the number of
processors. Can anybody give me an idea how does the time scale with number
of processors.
Thanks a lot in advance.
--
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MOHNISH,
-
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical
,
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
> --
> *From:* mohnish pandey
> *To:* PWSCF Forum
> *Sent:* Wed, December 22, 2010 1:30:07 PM
> *Subject:* [Pw_forum] calculation for system having number of different
> species greater than 10
>
> Dear
,
-
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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. When I reduce the
"ecut" value it performs some ionic relaxation step but the same problem
come after some ionic relaxation steps. Can anybody please help whats wrong
with the calculation?
--
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MOHNISH,
-----
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Y69272
in advance
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MOHNISH,
-----
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-
--
, CA 94720
>
> and
>
> Materials Sciences Division
> Lawrence Berkeley National Laboratory
> Berkeley, CA 94720
>
> ph./fax: 510 643 1624
>
>
>
>
>
>
>
> _
gupta
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------
to got the true spectra. So I don't how to deal with the
> case. According to your experience, what should I do for the next step?
>
> Thank you, dear Mohnish, for your kind help.
>
>
>
> 2010/9/20 mohnish pandey
>
> Dear Wang,
>> The 'rela
-
> *Wang Di**
> The Crystal Lab,*
> *AnHui Institute of Optics and Fine Mechanics, ***
> *Chinese Academy of Sciences,**
> No350. , Shushanhu Road, Hefei, 230031, China**,
> E-mail: didi5158 @gmail.ocm** ,*
> -
>
> ___________
iling list
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>
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MOHNISH,
-
Mohnish Pandey
Y6927262,5th Year dual degree
--
>
> Do you have some advises for the solution the case or elimination the Raman
> negative frequencies, any help is greatly appreciated.
>
> Thanks in advance
> Wang Di
>
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Dear QE users,
Does anybody have Mg Pseudopotential without
semi-core state? If somebody has then please give me.
Thanks a lot in advance
--
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MOHNISH,
-
Mohnish Pandey
Y6927262,5th Year dual degree
Dear QE users,
Does anybody has PBE exchange functional for Mg?
Please give me if you have it.
Thanks in advance.
--
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MOHNISH,
-
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department
oaqu?n Andr?s Peralta Camposano
> ------------
> http://www.lpmd.cl/jperalta
>
> In a world without frontiers,
> who needs Gates and Win.
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&g
order of MnO.
>
> Matteo
>
>
> On Fri, Jul 30, 2010 at 1:59 AM, mohnish pandey gmail.com>wrote:
>
>> Dear users,
>> I want to do calculation for MnO antiferromagnetic
>> system. I want to know how to start the calculation for this
>>
so that structure is antiferromagnetic.
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MOHNISH,
-
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
tp://www.democritos.it/mailman/listinfo/pw_forum
>
>
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MOHNISH,
-
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
tions).
On Sat, Jun 26, 2010 at 9:21 PM, Paolo Giannozzi wrote:
>
> On Jun 26, 2010, at 7:10 , mohnish pandey wrote:
>
> > many times its given error " Enough space not allocated to fft grid"
>
> this means that you are starting from an initial cell that is too
>
s thinking of the way to vary a
and b and fix the c.
Thanks a lot in advance.
--
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MOHNISH,
-----
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+91
he volume fixed?
>
> Kun Yin
> Najing University, China
> 2010-05-30
>
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----
Thanks a lot Dr. Paolo and dear Linh.
On Fri, May 21, 2010 at 10:11 PM, Paolo Giannozzi wrote:
> mohnish pandey wrote:
>
> > I want to calculate the dipole moment of some thin polar films.
>
> for a thin polar film, you can try to make a planar average
> of the charge de
in advance,
--
Regards,
MOHNISH,
-
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
in advance,
--
Regards,
MOHNISH,
-
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
,
MOHNISH,
-
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
-
-- next part
,
MOHNISH,
-
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
-
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ailman/listinfo/pw_forum
>
>
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Regards,
MOHNISH,
---------
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
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nyone do me a favor and teach me how to recover my interrupted jobs?
> Breg, Payam Norouzzadeh
>
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MOHNISH,
sh :
> >> I think you should check it carefully again. I don't think it should
> >> be happen. In fact, the stress of scf and vc-relax should be the same.
> >> but if the stress is not the hydrostatic pressure, the result is not
> >> be believed. you have to relax the structur
Hanyu
>
> On Sun, Apr 18, 2010 at 11:16 AM, mohnish pandey
> wrote:
> > Dear users,
> > I want to do phonon calculation for some structures,
> but
> > after geometry optimization when I am using optimized geometry parameters
> > for scf calcu
,
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Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
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