The code first performs a self-consistent calculation without the exact
exchange potential. Next iterations are MUCH slower than the first one. If
the code is still running, just wait; if not, it might have crashed due to
insufficient memory or other reasons
Paolo
On Wed, Nov 18, 2015 at 7:18 AM,
In addition to what Giovanni wrote, I do not recommend using VESTA for
generating data for further processing. It is meant to produce pretty
pictures (which it does rather well), and that means it tends to
include atoms from neighbouring images to make the unit cell look
"complete". This causes ove
I am doing HSE calculation, and using following flags. But, the output reads:
the Fermi energy is 7.8327 ev
convergence has been achieved in 33 iterations
But, it is not writing Total energy and other outputs. The input is as
follows:
input_dft='HSE'
exx_fraction=0.25,
screening
There is an evident problem with your input: the ATOMIC_POSITIONS card is
wrong, because it corresponds to Mg-Mg distance of ~ 1 A and Mg-B distance of ~
0.7 A that do not look reasonable to me. So either the positions are all wrong
or the units are wrong. Maybe you intended crystal units? In th
Dear All,
I tried to build a supercell with VESTA for MgB2 and I was have this error.
%%
task # 0
from cdiaghg : error # 129
diagonalization (ZHEGV*) failed
Dear All,
I tried to build a supercell with VESTA for MgB2 and I was have this error.
%%
task # 0
from cdiaghg : error # 129
diagonalization (ZHEGV*) failed
Pascal:Do not you think z-vector will shrink till it reaches the optimal
length?
On Tuesday, November 17, 2015 12:35 AM, Pascal Boulet
wrote:
So, I think in this case you should also relax the z-axis: The system tends to
fill the vacuum by moving atoms since it cannot adapt the
On Tue, 2015-11-17 at 14:19 +0100, liyinc...@gmail.com wrote:
> Dear QE community,
>
> I encountered a strange problem with visualization of pw.x output
> using XCrysden. I was visualizing the final structure after geometry
> optimization using Xcrysden. When the coordinates of atoms shown in
Dear QE community,
I encountered a strange problem with visualization of pw.x output using
XCrysden. I was visualizing the final structure after geometry optimization
using Xcrysden. When the coordinates of atoms shown in Xcrysden in the unit of
crystal, they are same with those in pw.x output
Dear all,
I would wish to calculate the dielectric constant of ZnAl2O4:Cu. I have run
the scf calculation which is the first part of optical properties. My
question is, what should i include in the input file so that i can get the
dielectric constant from -2 to 2 charges.
Kind regards
Mulwa Winfred
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