e checked?
>
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
>
> On Thu, 12/19/13, david wrote:
>
> Subject: [Pw_forum] error in relaxation Fe supercell
> To: pw_forum at pwscf.org
> Date: Th
gt; Ph.D. Student of Chemistry
>
>
> On Thu, 12/19/13, david wrote:
>
> Subject: [Pw_forum] error in relaxation Fe supercell
> To: pw_forum at pwscf.org
> Date: Thursday, December 19, 2013, 1:03 AM
>
> Hi Dear All
>
> I have prepared a 2*
Dear Giuseppe
Very thanks
Regards
David Foster
Ph.D. Student of Chemistry
Dear Axel
Very Thanks.
Regards
David Foster
Ph.D. Student of Chemistry
Hi all
One more question: In which subroutine/module overlap of atoms are checked?
Regards
David Foster
Ph.D. Student of Chemistry
On Thu, 12/19/13, david wrote:
Subject: [Pw_forum] error in relaxation Fe supercell
To: pw_forum at pwscf.org
On Thu, 2013-12-19 at 01:27 -0800, david Foster wrote:
> Sorry. I have corrected my input
not yet:
> Error in routine check_atoms (1):
> atoms # 1 and # 15 overlap!
P.
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Ita
Chemistry
On Thu, 12/19/13, david wrote:
Subject: [Pw_forum] error in relaxation Fe supercell
To: pw_forum at pwscf.org
Date: Thursday, December 19, 2013, 1:03 AM
Hi Dear All
I have prepared a 2*2*2 supercell, and tried to optimized
its
Hi Dear All
I have prepared a 2*2*2 supercell, and tried to optimized its coordinations
with relax command.
But I have gotten following error in pw.x output (I used 5.0.2 version,
parallel, mpich3.1.4, ifort 13, icc13, and icpc) :
==
Error in routine cdiaghg (176):
S mat
i want to use vc-relax in p6/3mmc phase of ptal2
but at end the error looks like this
2445 !total energy =-228.56236722 Ry
2446 Harris-Foulkes estimate =-228.56236722 Ry
2447 estimated scf accuracy< 8.1E-09 Ry
2448
2449 The tot
On Monday 24 March 2008 04:36, madhura at jncasr.ac.in wrote:
> But may I know what was that bug about?
I think it is this one:
http://www.democritos.it:/O-sesame/chngview?cn=5643
http://www.democritos.it:/O-sesame/chngview?cn=5649
but I am not sure.
> Also just for one system if I use
Thanks Paolo.
I will use the latest version.
But may I know what was that bug about? Since I have run all other similar
calculations with this version and would like to know why only for single
system ran into this problem.
Also just for one system if I use different version what about the
numerica
On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote:
> I am using version 3.2 of package to perform surface calculations.
you should as a strict minumum use 3.2.3, that contains many bug fixes
> lsda relaxation : a final configuration with zero
> absolute
Hello all,
I am using version 3.2 of package to perform surface calculations. While
performing spin-polarized relaxation GGA calculations of the surface after
few no. of ionic iterations I am getting following message
--
lsda relaxation : a final configuration with zero
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