On Wednesday, September 23, 2015 01:07:34 PM reza vatan wrote:
> 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.
Dear Reza,
with some possible
Dear users and developers,
I have two related questions about what would be more meaningful to
extract from a SCF calculation with DFT in Quantum Espresso as far as
the *mean internal potential* is concerned.
This quantity, in electron microscopy experiments, is linearly related
(at least in fi
Hey Cameron,
I think that the main problem is your lattice parameter.
You use 5.8364 bohr which is 5.8364*0.529177 = 3.088 Angstrom.
Thus, your MoS2 is under compressive strain. That's why you
(correctly) get an indirect band gap between K and Q.
See also Fig. 3(b) of Phys. Rev. B 85, 033305:
ht
Dear Cameron,
I don’t think that this strange behavior is due to mixing_beta or conv_thr, so
you can remove those flags from the input. Moreover, the vacuum space you use
(~27 A) is a bit large, you can slightly reduce it to speedup the calculation.
As far as I can see you should: 1) check if t
Dear everybody,
I am pleased to announce you that Version 5.2.1 of Quantum ESPRESSO (SVN
revision 11758) is now available for download.
You can find all related packages published on the QE-FORGE website at this
link:
http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=19
O3.scf.in > Fe2O3.scf.out
>
> cat > Fe2O3.pp.in < &inputpp
> prefix = 'Fe2O3'
> outdir='$temp/',
> filplot = 'Fe2O3.potential'
> plot_num = 1
> /
> EOF
>
> mpirun -n 16 $BIN_DIR/pp.x < Fe2O3.pp
Dear Lorenzo,
Thanks for your comment. I tried changing the lattice constants effect band
gap, but I got reverse trend which was increasing the band gap by
increasing lattice constants. In experiment, people measure smaller band
gap in higher temperature (larger lattice constant). By any chance, d
On Thursday, September 24, 2015 11:28:00 AM reza vatan wrote:
> Dear Lorenzo,
>
> Thanks for your comment. I tried changing the lattice constants effect band
> gap, but I got reverse trend which was increasing the band gap by
> increasing lattice constants. In experiment, people measure smaller ba
Dear All,
At present I am trying to calculate the phonon modes of double
perovskite Ba2SmTaO6 having a cubic Fm3m structure. The detailed input
of the vc-relax file is provided below (and also attached alongwith).
&CONTROL
calculation='vc-relax',
restart_mode='from_scratch',
prefix='
Dear Reza,
In addition to what Lorenzo suggested in relation to the accuracy of DFT in
describing the band gap, there is a possibility that point defects can play a
role in reducing the gap as the temperature increases. You might need to
inspect the literature more to see how the observed re
Dear Saswata,
Have checked your structure with xcrysden?
For a double perovskite, your input structure is wrong.
When using ibrav=2 you should process your dimensionless atomic
coordinates before using them with "ATOMIC_POSITIONS crystal" or simply
use "ATOMIC_POSITIONS alat" instead as longs a
Hi Saswata,
WRT your question 2, I have posted on the forum for several years pointing out
the lack of a tool to calculate e-p interaction in the context of LDA+U. Such
a tool is badly needed within QE and supporting response function packages such
as Yambo. I've been told the tool may be av
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