Hi Laurens,
The following input file is for a 24 atom anatase (001) slab separated by
12.5 angstroms of vacuum that relaxes without error messages (at least on
my system).
cat > $INFILE << EOF
&CONTROL
calculation = 'relax',
restart_mode = 'from_scratch',
prefix='$PREFIX',
pseudo_dir='$
Hello all,
I am trying to calculate the electronic band structure for monolayer MoS2
using quantum espresso.Mo and S both have 6 valence electrons, a total of
18 valence electrons in the unit cell. Hence I expect to have 9 valence
bands but I see that I get 13 valence bands. I have not considered s
The logic (or lack of it) of XC names is a little bit tricky and needs to
be revised a bit.
On Fri, Feb 23, 2018 at 6:55 PM, wrote:
>
> I accidentally typed 'LPZ' instead of 'PZ' and the code run.
>
>
>
> Quoting Paolo Giannozzi :
>
> > I don't think there is any such functional (in fact the cod
...and another one: does the original example work?
On Sat, Feb 24, 2018 at 9:52 PM, Paolo Giannozzi
wrote:
> Line 227 of file export_upf.f90. There is just a piece of missing
> information: code version
>
> On Sat, Feb 24, 2018 at 2:23 PM, BENYAHIA NEZHA > wrote:
>
>> Dear Quantum espresso dev
Line 227 of file export_upf.f90. There is just a piece of missing
information: code version
On Sat, Feb 24, 2018 at 2:23 PM, BENYAHIA NEZHA
wrote:
> Dear Quantum espresso developers and users,
>
> I'am trying to use the lda-1/2 for the first time to correct the band gap
> of Sb atom, i've follow
Hi,
I do not know much about your system but looking quickly into the crystal
structure there is something that might be causing problem. Looks like you
have set ibrav=0, in that case you have to use card cell_parameters. A=xx
not required. Also double check ypur system with xcrysden before startin
Dear Quantum espresso developers and users,
I'am trying to use the lda-1/2 for the first time to correct the band gap of Sb
atom, i've followed the example of Si in the atomic code, using the inupt file:
&input
title='Sb',
zed=51,
config='[Kr] 5s2 5p3 4d10',
iswitch=4
Dear Laurens,
When I get this error, it is typically due to a parallelization issue.
A quick fix that worked for me is using -ndiag 1 , so for example:
pw.x_location -ndiag 1 output_file.
Check the manual and forums for more details.
Regards,
Mostafa Youssef
AUC, Egypt.
___
