Hello,
I am attempting to obtain the band structure of monolayer MoS2, however my
results so far do not agree well with what has been documented for
monolayer (ML) MoS2. I consistently get an indirect band gap for ML MoS2
caused by the 'Q-valley' minimum seen in bulk MoS2.
I have tested the code
Dear qe users,i'm trying to study a tetragonal LaMnO3 but so far not getting
the correct structure. I am wonder if anyone of you have such input file.
thank you in advance!
Jaret___
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Dear all,
I'm trying to use QE to see the effect of temperature on the band gap of a
material. So I just wanted to if there is any way to include the
temperature in electronic structure calculations using QE.
Thanks in advance.
Reza Vatan Meidanshahi
Electrical Engineering Department
Arizona Sta
I changed the ppn down to 1 and restart the last part. It's successful and
finished just in a few seconds. Thank you very much!
Xu Huang
From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
Giovanni Cantele [giovanni.cant...@spin.cnr.it]
Sen
The segmentation violation happens at line 84 of flib/plot_io.f90, which
should be this one:
read (iunplot, * ) (plot (ir), ir = 1, nr1x * nr2x * nr3)
Likely it is an out-of-bound error. Use pp.x in serial execution,
especially whne you produce files containing intermediate results (I think
th
Dear Pwscf users,
I am trying to do a charge density difference plot of my system (an organic
molecule adsorbed on iron (001)), but I'm finding the following problem
when I run the pp.x code.
Currently Loaded Modulefiles:
1) softwares/intel/11.0/schrodinger/2012-04
2) compiladores/intel/2011
In recent versions of QE
ibrav=-13
is allowed for b-unique base centered monoclinic.
HTH,
Andrea
On Wed, 2015-09-23 at 11:17 +0200, Ludwig, Stephan wrote:
> Hello,
>
>
>
> I want to work on a salt with space group monoclinic-base centered. This
> means ibrav=13 in th input file.
>
> For
Hello,
I want to work on a salt with space group monoclinic-base centered. This means
ibrav=13 in th input file.
For simple monoclinic lattices there are two distinct possibilties to choose
the unique axis (ibrav=12 or -12).
Ibrav=13 obviously chooses the c-axis to be the unique one.
Is th
Try to relaunch it on just one processor, usually it is very fast and it does
not require parallelization.
Giovanni
> On 23 Sep 2015, at 00:06, Huang, Xu wrote:
>
> Dear all,
>
> I'm using QE to plot the layer-averaged potential for hematite (Fe2O3)
> surface slabs. I did scf (pw.x) first,
