Hi all,
pw.x halted with this error during an md calculation, just after the
first set of new atomic positions was printed.
Curiously, the error is not thrown if I reduce ecutwfc, ecutrho to
60,600 respectively. An otherwise identical input file works perfectly
with reduced cutoffs. Increas
Hello all,
Is there a way to save the wavefunctions that result from the scf cycle at
each MD step? (BO md via pw.x)
What I mean is, to have the ability to run other executables e.g.
pp.x, gipaw.x, etc. using the electronic structure that was computed at
EACH md step, thus being able to calcula
nbnd=20 corresponds exactly to twice the number of occupied bands in the NSoC
case,
because you have 4 P atoms times 5 electrons. However, the number of bands is
doubled
in the SoC case (two-component spinor even in absence of magnetisation), so
nbnd=20 corresponds to exactly the number of occup
Hi,
thanks for your message.
I’d like to add a more detailed explanation for those who are interested in the
details.
Indeed, our work https://arxiv.org/abs/1602.06402 cites and takes inspiration
on the paper you mention by Setyawan and Curtarolo (SC). The SC paper was the
first to introduce th
Dear Andrey,
You are using units 2pi/a ("tpiba_b"), at least in crystal coordinates
("crystal_b") it would indeed be 1/3 1/3 0, probably not with "tpiba_b".
If nothing helps, I will try running your example later myself.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=
try another psp, norm-concerving) it is more robust
2016-11-04 15:47 GMT+03:00 Andrey Chibisov :
> Dear Maxim,
> The geometry is correct.
> The nband is 135 and the electron number is 128, because I want to see
> band gap.
>
>
> 04.11.2016, 22:37, "Максим Арсентьев" :
>
> Also did you set nbnd pr
Dear Maxim,The geometry is correct.The nband is 135 and the electron number is 128, because I want to see band gap. 04.11.2016, 22:37, "Максим Арсентьев" :Also did you set nbnd properly? Comment it and re-run, but first check what you properly set geometry and coordinates. 2016-11-04 15:26 GMT+03:
Dear Maxim,
My periodic box size is 15.46726x15.46726x10.48962 A. It is enough to absence
of a interaction between a periodic image.
04.11.2016, 20:12, "Максим Арсентьев" :
> What is the periodic box size? I noted for MoS2 the smaller space between
> layers, the smaller band gap or vice versa)
>
Also did you set nbnd properly? Comment it and re-run, but first check what
you properly set geometry and coordinates.
2016-11-04 15:26 GMT+03:00 Максим Арсентьев :
> Are you sure what you properly set coordinates? celldm(3)=c/a =
> 0.678182368, so you have small c.
> Could you check yoursef by o
Are you sure what you properly set coordinates? celldm(3)=c/a =
0.678182368, so you have small c.
Could you check yoursef by opening output files in VESTA, xcrysden?
2016-11-04 15:09 GMT+03:00 Andrey Chibisov :
> Dear Willy,
> Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 18310
Dear Ari,I performed a band structure calculation (16x16x16), with paths/points where the K is included.But the band gap is about 0.7 eV, all the same.K point is 0.333 0.333 0.000 coordinates. Am I wrong?I attached my input and output for band calculations. 04.11.2016, 22:03, "Ari P Seitsonen" :>
Dear Willy,
Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107 (2015),
Phys. Rev. Lett. 107, 076802 (2011)).
I want to get correct electronic structure to make sure that other properties
are trusty.
04.11.2016, 19:55, "Willy Kohn" :
> Si has a indirect band gap, so, you mig
Dear Andrey,
This combination of number of unit cells and k points does not include
the point K in the Brillouin zone; what if you try with "9 9 1" (or "6 6
1" is faster)? Or you could perform a band structure calculation, with
paths/points where the K is included.
Greetings,
Dear Ari,
I attached my input file and pseudopotential.
I used fully-relativistic case.
04.11.2016, 19:47, "Ari P Seitsonen" :
> Dear Andrey,
>
> It would be useful if you would tell somewhat more for what you did in
> your calculations; for example the input file. Did you try a
> non-relativi
Hello Maxim,Abinit is very slow. QE is more usefull.The authors used pbesol approximation. 04.11.2016, 19:32, "Максим Арсентьев" :Hi my old friend, You are now on QE forum, as I know GW in abinit allows get correct band gap. Which approximation do the authors use?пятница, 4 ноября 2016 г. пользоват
What is the periodic box size? I noted for MoS2 the smaller space between
layers, the smaller band gap or vice versa)
пятница, 4 ноября 2016 г. пользователь Willy Kohn написал:
> Si has a indirect band gap, so, you might want to check the smallest gap
> in your calculation instead of at K point,
Si has a indirect band gap, so, you might want to check the smallest gap
in your calculation instead of at K point, I guess.
On 2016/11/4 17:28, Максим Арсентьев wrote:
Hi my old friend,
You are now on QE forum, as I know GW in abinit allows get correct
band gap. Which approximation do the a
Dear Andrey,
It would be useful if you would tell somewhat more for what you did in
your calculations; for example the input file. Did you try a
non-relativistic case, do you obtain the correct Dirac cone? If not, you
might have a problem with your k points (or the structure). Just guessing
Hi my old friend,
You are now on QE forum, as I know GW in abinit allows get correct band
gap. Which approximation do the authors use?
пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:
> Dear Colleagues,
> I can not get the correct band gap for silicene.
> I used the pseudopotentia
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