Dear all,
I want to calculate the phonon bands of a material with rhombohedral
structure using phonopy and QE as the force calculator. I first did a
vc-relaxation and obtain the following structure
vcrelax.out ===
CELL_PARAMETERS (alat= 10.0370)
0.483245254 -0.279001778
Dear all,
can anybody tell me whether the charge density from scf calculation would
be overrided in a nscf calculation?
Thanks in advance!
Jiqiang Li
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Dear Jaret
Yes, I suppose you understood me well...:-)
In the case of US PPs the Bader post-processing does not work well
because, in my experience at least, the Bader minima may fall into the
US augmentation charge sphere, so that the values of atomic charge
become erratic.
Have a nice
Dear Saraf
I think this is not an error because negative or plus values of
polarization point out the direction of polarization vector !
your result shows that your polarization is decreased from 28.22 to 22.18
Best
Mojtaba Mirseraji
Ph.D. Candidate
Condensed Matter Physics
Arak Univ.
IRAN
Dear Rolly,
GCC is fine, you do not need Intel compilers if you do not have a license. MKL
is preferable.
C2050 are quite old cards, I am not running or testing that GPU architecture
since at least beginning 2014 and because of the current trends in CPU and GPU
architecture this old
Dear Giovanni,
As per your suggestion I performed calculations with ecutrho 8 times
ecutwfc, obtaining following results
30 -932.77949435 1314.9516 40 459.04 7m51.69s
40 -932.78411921 1314.9516 40 459.17 12m10.64s
50 -932.78290292 1314.9516 40 458.79
Dear Jaret,
please give more detail.
kind regards
On Sunday, October 25, 2015 07:23:25 AM Jaret Qi wrote:
> Dear QE users,I am trying to get charge density plot for an interface btw a
> semiconductor and semi-metallic. but i'm getting this error:
>
hi Amir M. Mofrad
do you see this blog:
http://larrucea.eu/compute-ir-raman-spectra-qe/
On Thu, Oct 22, 2015 at 8:16 PM, Mofrad, Amir Mehdi (MU-Student) <
am...@mail.missouri.edu> wrote:
> Dear all,
>
>
> I would like to get the IR and Raman spectra of silicon using Quantum
> Espresso. So far
Dear QE users,
I want to calculate optical properties of ZnO super cell using TDDFT by
quantum espresso.
Can I use TDDFT for periodic system?
Can I use TDDFT for k_points automatic or I must use only gamma kpoint?
Thank you
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Dear QE users,I am trying to get charge density plot for an interface btw a
semiconductor and semi-metallic. but i'm getting this error:
%%
Error in routine chdens (1): incompatible nr1x or nr2x
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