Hello all,
I have managed to make a script that takes out the results after going
through the source code, however, I see now that for each k-point the
occupied bands may differ and this complicates things a bit for me. Is
there any other way to make a plot of the momentum matrix elements
Lorenzo Paulatto,
Thank you so much. Using k-points from matplotlib instead of those
from the Wannier90 tool I was using worked perfect.
Regards,
Eleni
Quoting elch...@auth.gr:
Hello everyone,
Do you have an example with a grid used for 2D surface plot in
bands.x? I am getting some
Dear Oleksandr Motornyi,
If you mean for the energy, I am around the fermi level, but not
exactly there.
If you mean for ky, it is the result exactly as I got it from the .dat file.
Regards,
Eleni
Quoting Oleksandr Motornyi :
What does look strange to me is scale on your plot. SCF
So, I've managed to bring the file into the format:
kx ky kz 20(??) 1(??) and the rest of the columns.
My bands are 64, the columns are 2642. My k-points are 225.
Any clues???
Thank you.
Eleni
Quoting elch...@auth.gr:
Hello everyone,
Is there a guide on the format of the filp
Hello everyone,
Do you have an example with a grid used for 2D surface plot in
bands.x? I am getting some really strange output.
Regards,
Eleni
--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109
Hello everyone,
Is there a guide on the format of the filp file in the bands.x
calculation for me to parse it?
Regards,
Eleni
--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109
Dear all,
Is it possible to use Xspectra for M45 edges? It is mentioned in the
slides, but I don't see it in the INPUT file.
Regards
--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109
Hello Laurens Siemons,
Although I am not one of the experts, I had the same problem in one of
the scf runs I was doing for a GW calculation. Because of the high
number of bands and ecutwfc that I needed to use and in order to get
any results, I had to run the simulation on 100 cores. The
Hello all,
Does anyone know what the LPZ XC functional is?
scalar relativistic calculation
atomic number is 42.00
dft =LPZ lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
Exchange-correlation = LPZ ( 0 1 0 0 0 0)
Ok, I am confused again.
I used ibrav=0 in the scf run that eventually gave me the error in matdyn.x.
I am running it again. This time I've used,
-
ibrav = 6,
celldm(1) = [..]
celldm(3) = [..]
--
in the scf. It's good to know if this is more possible to work as
Thank you. That makes sense.
Eleni
Quoting Vahid Askarpour :
> a) If you skip amass, I think the codes use the mass in the previous runs.
>
> b) Did you use ibrav=0 in the scf run? The high-symmetry points you
> defined are for ibrav=2. Otherwise, just specify the
Thank you Vahid Askarpour.
I have two questions:
a) Is there a problem if I don't specify amass?
b) I have already done this procedure using the following files:
ph.x:
prefix = 'Si',
epsil= .false.,
fildyn = 'diam.dyn',
ldisp= .true.
fildvscf = 'dvscf'
nq1=6,
Hello all,
I am using ph.x to get the phonon frequencies and dynamical matrices
for an epw.x calculation, however, I would like to plot my phonon
dispersions from the ph.x calculation for far, as for example is shown
in
http://epw.org.uk/Documentation/B-dopedDiamond
I am lost as to how I
Dear Giuseppe Mattioli,
It was my impression that if I put the Mo 3d state in the valence and
then somehow remove one electron during minimization, I could relax
the core hole too. I guess this is not possible.
I will probably take your advice on all-electron calculations.
Thank you.
Dear Lorenzo Paulatto,
The point of putting the 3d state into the valence is so that I can
perform electronic minimization with a core-hole.
I am using two starting configurations provided by pslibrary. One of
them is actually the one you suggested.
Ok, I am closer to understanding the difference between projectors,
unoccupied states and bound/unbound states.
So, I have tried different options and I can't seem to make a nodeless
PS for the 3d state:
---
Warning: n=3, l=2
Ok, now I get it. I needed to include a 5p0 state that the pslibrary
suggests in the all-electron list.
The calculation has been completed with just one warning:
Warning: n=3, l=2 expected 0 nodes, found 1
Setting wfc to zero for this iteration
(This warning will only
Thank you,
I have tried before with atomPAW, but I have given that up. It seems
that there is more experience shared with ld1.x in the literature so I
thought I should give it a try.
So, to be clear, when you say all-electron list you mean this:
config='[Kr] 4d5 5s1'
?
Quoting Lorenzo
Hello all,
I am having a hard time understanding this error in ld1.x
%%
Error in routine ld1_setup (4):
no all electron for this ps
Dear all,
Are there any options for relaxing the atomic positions and optimize
the cell without changing the corners between the vectors?
Thank you
Eleni
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