; email: nnlinh at sissa.it
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> Nguyen Ngoc Linh, PhD Student
> c/o: SISSA & CNR-INFM Democritos,
>via Beirut 2-4, 34014 Trieste (Italy)
> email: nnlinh at sissa.it
> phone: +39 04 03787 319
> skype: ngoclinh84phys
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Replying to message "[Pw_forum] A question about MPICH" from mohsen
modaresi (18/04/10):
> but when i run "mpirun -np 2 pw.x -nimage 1 -inp gaaspw.out",
When you use "-inp" you don't have to use "<" (input redirector); I don't
know if this is the cause of your problem, but for sure it does no
Hi,
I would like to study the character of a surface state in chromium (is
it more dz2 or dxy or .. ?), and for that, I've done a projwfc calculation.
It gives me on each kpt, each band and the total weight of all the orbitals.
What I would like to get is the contribution for each orbital separa
Ah. A glitch in the computer architecture, then. Thanks Paolo.
On 04/17/2010 08:37 AM, Paolo Giannozzi wrote:
> This is what I got on a sp6 (FFT grids are slghtly different, the rest
> should be
> the same; I used the most recent version). The final steps of
> self-consistency
> are slightly di
Parwana HABIBI wrote:
> Hi,
>
> I would like to study the character of a surface state in chromium (is
> it more dz2 or dxy or .. ?), and for that, I've done a projwfc calculation.
> It gives me on each kpt, each band and the total weight of all the orbitals.
>
Here, I am not clear about what y
Hi,
what I mean is this :
11Cr1121
1 10.239456
1 20.330427
1 30.002564
1 40.0002903697
1 50.0022361365
1 60.0091035384
1 7
Parwana HABIBI wrote:
> I would like to see the different contributions
> of each orbital listed exactly as this, but for each orbital.
the output file contains the decomposition of each Kohn-Sham
orbital into atomic orbitals
P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy
Mike Mehl wrote:
> Ah. A glitch in the computer architecture, then.
maybe, or maybe not: hard to say. Sometimes highly optimized
mathematical libraries are also a source of loss of accuracy.
P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy
twork.
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Replying to message "Re: [Pw_forum] A question about MPICH" from mohsen
modaresi (19/04/10):
> Thanks for your reply, But it did'nt work.
Have you tried this?
http://www.mcs.anl.gov/research/projects/mpi/mpich1/docs/faq.htm#permdenied
--
Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phon
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