.
Best Regards ,
S.Z.
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On Mon, 2012-11-05 at 13:55 +0800, Simon Zapalowicz wrote:
> When calculating band structures, is there a way to output the
> eigenvectors at each k-point, which should describe the orbital
> contributions (s,p,d) of each element?
if you need the orbital contribution, you can use the projwfc.x
co
On Sun, 2012-11-04 at 02:43 -0500, Bo Qiu wrote:
> When I try to run a "nscf" calculation with a big amount of k points,
> due to the quota on the total number of files I can have, the big
> number of K1, K2, etc folders and the files generated at the
> end of nscf calculation quickly exce
On Sat, 2012-11-03 at 07:44 -0200, Antonio wrote:
> I'm running a phonon calculation (at gamma point) for a system containing 81
> ions (243 modes), but allowing the displacement of only 13 ones (in order to
> check out this approximation for my system). According to the output file,
> there ar
On Fri, 2012-11-02 at 14:22 -0400, Ruibin Liu wrote:
> I tried to do a scf calculation of C6H8 (CH2CHCHCHCHCH2) with the optimized
> structure [...] the calculation still cannot converge.
I have tried your data for a smaller cell (25x25x25 a.u.) and it
converges without any problem
P.
--
Pao
On Fri, 2012-11-02 at 10:33 +, Davide Tiana wrote:
> why are you using such tight threshold? setting such small value
> and don't care about the convergence (if you can obtain one) makes
> no sense
it actually does in some cases. It often happens during a NEB run
or a structural optimizatio
On Fri, 2012-11-02 at 17:07 -0500, Kyeong-hyun Park wrote:
> I am looking for the way of finding a proper tr2_ph value. Is there any
> convergence test for that? My simulation would run more than 50 hrs, so I
> don't want to just give it a shot with randomly picked value.
unfortunately there is
On Thu, 2012-11-01 at 13:05 -0700, Yongsheng Zhang wrote:
>
> There is a simply question about the smooth step function [G^2 + qcutz * (1
> + erf ( (G^2 - ecfixed)/q2sigma) )]. This function is recommended in the MD
> simulations, like vc-md and vc-cp. But why not in the vc-relax?
you can do
On Wed, 2012-10-31 at 02:43 -0400, MMS wrote:
> Now does this refer to angular frequency ? or should I multiply by
> 2*pi to get the angular frequency.
"omega" as printed in the output is the frequency (usually called
"vu"), as recently discussed in this mailing list
P.
--
Paolo Giannozzi, IOM-
On Mon, 2012-11-05 at 10:30 +0100, Paolo Giannozzi wrote:
> "omega" as printed in the output is the frequency (usually called
> "vu"), as recently discussed in this mailing list
usually called "nu", of course - P.
--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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On Mon, 2012-11-05 at 20:16 +0530, Bramha Pandey wrote:
> How can i make a input file for pawplot.x ?
&inputpp ... /
Variables in namelist &inputpp are:
outdir, prefix, spin_component, filplot,
e1, e2, e3, x0, nx, ny, nz, plot
Same meaning as for "pp.x", with the exception of
"plot" (can
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--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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rier 115, 4 place Jussieu 75252 Paris C?dex 05
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Attached my input and output
P.
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