On Sat, 2013-06-01 at 17:18 +0200, paolo paoli100 wrote:
> I set atomic positions of the first and last image, but after running
> the first iteration, the file.crd has showed atomic positions
> different from the ones I choose. In the last image, a ?-? appeared
> before the ?x? coordinate of an
On Sat, 2013-06-01 at 12:16 -0400, Robert Hembree wrote:
> when the run completes and the program exits the *.wfc files are gone
if you use "wf_collect=.true.", they are written with a different
format into $prefix.save/K01/ etc directories
P.
--
Paolo Giannozzi, Dept. Chemistry,
Univ.
On Sat, 2013-06-01 at 10:06 -0400, Mike Marchywka wrote:
> Don't ignore the possibility of adding compression code,
> something like gzip
large data files are written in binary format, so there
is little to be gained from compression.
P.
--
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via
Nevertheless significant compression should be possible using some knowledge of
the physics, e.g. through projecting on atomic wavefunctions. Mind you, this is
a lossy compression if a minimal basis is used. I've seen pretty good
compression and a decent completeness for example by projecting
ound after running 1 iteration with v5.0.1).
How can I deal with this problem?
Thanks to all,
Luca Dietz
Bachelor of Science in Chemical Engineering
Politecnico di Milano, Italy
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> To: pw_forum at pwscf.org
> From: akohlmey at gmail.com
> Date: Sat, 1 Jun 2013 17:50:07 +
> Subject: Re: [Pw_forum] A few questions about MD simulations
>
> Nevertheless significant compression should be possible using some knowledge
> of the
Dear Alexey
I did not follow the whole thread, but I was looking at your latest
input files, and I was wondering whether the options below might do
the trick...
calculation = 'scf'
restart_mode='from_scratch'
...
/
...
startingpot = 'file'
startingwfc =
Thank you for the detailed reply.
> wavefunctions do not "disappear", but only those at the last step (or the
last two, or three, if wavefunctionn interpolation is used) are kept
I wonder if I might have encountered a bug then because when the run
completes and the program exits the *.wfc files
Dear Giuseppe,
Thank you for your suggestion. It is really helpful, indeed. I use the
calculation = 'scf' as in your example (along with other options). But since i
do not want to reoptimize the wavefunction again- i restrict the electronic scf
cycle to only 1 iteration (with electron_maxstep
> From: paolo.giannozzi at uniud.it
> To: pw_forum at pwscf.org
> Date: Sat, 1 Jun 2013 15:49:34 +0200
> Subject: Re: [Pw_forum] A few questions about MD simulations
>
> On Fri, 2013-05-31 at 12:49 -0400, Robert Hembree wrote:
>
>> I noticed that upon
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