it fails. As I described in my last
message, I was giving number of processors < number of wannier functions.
Regards
Somesh
P.S. I never tried to run the 64 molecule case on a desktop.
On Tue, Sep 21, 2010 at 4:31 PM, Paolo Giannozzi wrote:
> Somesh Kumar Bhattacharya wrote:
>
> >
ors > 8, I have the error
: task #10
from cp-wf : error # 1
Number of Processors is greater than the number of states
Hope I am able to explain the problem properly.
Waiting for your comment.
Somesh
On Tue, Sep 21, 2010 at 2:36 PM, Paolo Giannozzi wrote:
> Som
anybody provide a solution for this?
regards
Somesh
--
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
http://portal.ictp.it/cmsp/members/
ational Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/
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Hi Shoutian Sun,
With CPMD one can calculate the IR spectra by taking the fourier transform
of the velocity autocorrelation function (VAF). For this, one has to run a
very long simulation ( time scale few picoseconds) and then calculate the
VAF. You can read a bit about VAF from any standard stat
ore 20:13:13, Somesh Kumar Bhattacharya
> ha scritto:
> > As I was trying too many things, I don't have the output files for all
> > cases
> > but can send you later
>
>
> It is not necessary, actually the code is not crashing, but stopping.
>
> I
TS {automatic}
2 2 1 0 0 0
*
*
On Thu, Jul 30, 2009 at 5:23 PM, Lorenzo Paulatto wrote:
> In data 30 luglio 2009 alle ore 17:09:14, Somesh Kumar Bhattacharya
> ha scritto:
> > finally it crashes.
>
> Dear Somesh,
> your system is huge, can you please provide the fu
Dear All,
I am doing a scf calculation of Ice surface with a Cl atom which is
negatively charged.
The scf calculation for bare Ice surface was trivial. However, for the Ice
surface+ Cl(-ve anion)
However, the scf is not moving at all in the sense that the calculation
crashes every time.
The i
Amos Leffler
>unaffiliated
>
> On Tue, Jun 9, 2009 at 2:11 PM, Somesh Kumar
> Bhattacharya wrote:
> > Dear Amos,
> >
> > I tried running your fil
Dear Amos,
I tried running your file ( one you attached with this mail)
and get the error :
=--=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbil
Hii Marc,
Am sorry to say that I didn't understand what you want.
:
> Hi all
>
> To do a CP on a chemical reaction, I plan follow steps,
> minimizing electrons, minimizing ions,randomize positions, finding
> maximum time step compatible with ficticious electron mass, then the
> recommendations
> Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
> --- On Tue, 2/17/09, Somesh Kumar Bhattacharya wrote:
>
>> From: Somesh Kumar Bhattacharya
>> Subject: [Pw_for
Dear All,
I am a new to PWSCF.
I am trying to relax a surface slab of AlN which has 32 atoms.
However, the system is not achieving convergence.
The input file is :
&control
calculation = 'relax'
restart_mode='from_scratch',
prefix='AlN',
nstep = 100,
tprnfor = .true.,
e
se edit your Subject line so it is more specific
> > than "Re: Contents of Pw_forum digest..."
> >
> >
> > Today's Topics:
> >
> >1. Te pseudopotentials (Somesh Kumar Bhattacharya)
> >
> >
> >
Dear Users,
I wish to do some calculations on CdTe clusters using PWSCF. For this I need
Vanderbilt USPP with PBE exchange correlation.
For Cd it exist and I can get from the net. But for Te its not there. Can
anyone please provide me with the required PP
Regards,
Somesh
SOMESH KR. BHATTA
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