com> wrote:
Subject: Re: [Pw_forum] vc-relax calculation
To: pw_forum@pwscf.org
Date: Monday, August 3, 2015, 5:45 AM
Dear David
Thank
you very much for answer my question.
First I vc-relax the
pure surface (obtain a b c) and then different molecules adsorb on surface do
vc-relax
Dear David
Thank you very much for answer my question.
First I vc-relax the pure surface (obtain a b c) and then different
molecules adsorb on surface do vc-relax (a b c) a slightly changed.
for comparison result It is problem?
Best Regards
Elham
Ph.D. Student of Chemistry
Foster
Ph.D. Student of Chemistry
On Sun, 8/2/15, Elham <e.chemistr...@gmail.com> wrote:
Subject: [Pw_forum] vc-relax calculation
To: pw_forum@pwscf.org
Date: Sunday, August 2, 2015, 10:16 PM
Dear PWSCF experts
and PWSCF users
Is necessary
Dear PWSCF experts and PWSCF users
Is necessary do vc-relax calculation after the relax calculation for
electronic calculation (band,dos,..)?
What is necessary do vc-relax calculation?
Thanks so much
Elham
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Dear All,
I am performing a vc-relax calculation on a LaFeO3 perovskite system.
The calculation exited after 100 iterations as it did not converge.
Should I increase the electron_maxstep to 1000 or there is something wrong with
the configuration I have set.
Please find attached my input file and
Dear Ehsan,
As Sanjeev pointed out, it is a good to attach your error message when
asking for help.
After running your example, I get the following error message:
.
*hi*
*dear all, thanks for reply to my earlier question. i want to optimize
graphene , but i have problem in vc-relax calculation. my input is :
calculation = 'vc-relax' , restart_mode='from_scratch'
prefix='gs32' wf_collect
can you post the error?
bests
sanjeev
On Sun, Nov 10, 2013 at 11:43 AM, ehsan targholi wrote:
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> *dear all, thanks for reply to my earlier question. i
Dear All.
After vc-relax calculation how we can calculate optimized lattice
parameters from output file.
My unit cell is tetragonal-P, I study Doc espresso and I see the relation
between bravais lattice vector and Lattice parameter for tetragonal-P
structure . but in my vc-relax output file, the
