Dear wang,
you can find the vibration modes in *.dyn files, and it shows the displacement
(complex number) at a certain frequency. Then you
can use dynmat.x commond to get *axsf to show its movement.
by plgong
HeFei, ISSP, CAS
在2014-12-18 00:13:53，plgongplg...@theory.issp.ac.cn写道：
Hi everyone,
Very probably cif2qe.sh is not working properly.
It generates all the atoms by applying the symmetry found and later try to
remove the equivalent atoms.
Probably some atoms are not properly removed.
The software is give "as it is".
Carlo
2014-12-17 16:11 GMT+01:00 Paolo Giannozzi :
>
> On We
Hi everyone,
I did a phonon calculation and get the frequecies of different modes,
however, I am not sure where to find the eigenvectors of these frequencies?
I saw a file named data-file in the outdir which has the following contents
and I don't know if DISPLACEMENT_PATTERN contains the eigenvect
you can read it with vmd or xcrysden.
On Wednesday, December 17, 2014, Jing Wang wrote:
> Hi everyone,
>
> I'm really confused about how can I read the local potential out from the
> scf calculation. I used pp.x, plot_num=1 to extract the scf potential of
> the the system, however I can't really
Hi everyone,
I'm really confused about how can I read the local potential out from the
scf calculation. I used pp.x, plot_num=1 to extract the scf potential of
the the system, however I can't really under stand the output? Should it
show the potential in cofficients of G-vectors? I really have no
On Wed, 2014-12-17 at 15:07 +0100, Carlo Nervi wrote:
> Hi,
> the cif2qe.sh -i command gave to me:
there is something I don't understand here. The cif file contains
a line "_cell_formula_units_Z 16" which means I think that there
are 16*(GaSe2Tl) = 64 atoms in the unit cell. This is consistent
wi
You cannot obtain 8 symmetry operations for a monoclinic system.
C_2h is the correct point group for a system with space group C2/c.
Actually the last four symmetry equivalent positions are due to the
translations of the base centered monoclinic Bravais lattice. Using
ibrav=-13 it is not necessary
Hi,
the cif2qe.sh -i command gave to me:
! Generated by using cif2qe Version 1.0 - Date: Wed Dec 17 16:05:24 CET 2014
! _symmetry_space_group_name_H-M =
! _symmetry_Int_Tables_number = 15
! _symmetry_cell_setting =
! a=10.779 b=10.776 c=15.663 alpha=90 beta=99.993 gamma=90
! Found by ci
Dear All,
I am working on a monoclinic material which has space group 15. It has C2/c
point group.
When I run the pwscf, it gives me the C2/m point group that corresponds to the
space group 12.
point group C_2h (2/m)
there are 4 classes
the character table:
E C2
On Wed, 2014-12-17 at 10:29 +0100, Tommaso Francese wrote:
> from sumps : error # 3
> file # does not exist
you are trying to read from file "#"
> I generated the files from the post-processing program projwfc.x,
> but sumpdos.x doesn’t work.
More likely, it works but you are not using it in
Dear all QE Users,
shall i ask you to what is correlated the error # 3 in sumpdos.x?
This is the error message:
***
from sumps : error # 3
file # does not exist
***
I generated the files from the post-processing program projwfc.x, but sumpdos.x
doesn’t work.
T
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