Dear Julien
Follow the links you find in this page
https://www.quantum-espresso.org/pseudopotentials
you should find something suitable for your purpose. I suppose that
the norm conserving, fully relativistic ONCV pseudopotentials might
fit your need.
HTH
Giuseppe
Quoting "JULIEN,
An issue with your input is that you place the point where the external
saw-tooth potential
has a discontinuity in its derivative at emaxpos = 0.5 (it is in crystal units,
so because edir = 3,
it means that the potential depends on z and the discontinuity is at (0,0,a/2)).
However, the CO2
Hi There,
I am a relatively new and unexperienced QE user and am having some difficulty
understanding some of the specifics of non-collinear magnetic calculations. I
want to perform some simple scf calculations on some non-collinear AFM spin
configurations to compare the energy of competing
Hey everyone,
I am trying to study the effect of pressure on the band structure of *'Si -
simple hexagonal (Phase V)*', which is stable between 17 to 30 GPa (approx.)
Here is a paper published in Nature (
https://www.nature.com/articles/s41586-020-2150-y), which has a figure with
the band
Paolo Giannozzi 于2020年5月26日周二 下午3:24写道：
>
> With 300+ atoms, relatively large cutoffs (60/480), several k-points, yes,
> the amount of needed RAM memory is large. If you want to stick to your
> parameters (cutoffs and k-points) you may reduce the amount of needed memory
> by
> - parallelizing
Hi Julien
You can also try pseudo-dojo NC potentials (link on QE website). You will find
most elements with and without SOC.
It works pretty well (at least for the cases we have studied..)
Cyrille
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette
With 300+ atoms, relatively large cutoffs (60/480), several k-points, yes,
the amount of needed RAM memory is large. If you want to stick to your
parameters (cutoffs and k-points) you may reduce the amount of needed
memory by
- parallelizing over as many pools as k-points (avoids "w. buffer"
Hello Sergey,
that is strange. I have tried some simple tests too, but I could not
reproduce your issue. An equivalent way to activate the scan mgga
functionals is to put: input_dft = 'MGGA_X_SCAN MGGA_C_SCAN'
You can try with that, but if it still doesn't work, I think I would need
more details
Hello Fabrizio, Your suggestion 26.05.2020, 10:36, "Fabrizio Ferrari" :Hello Sergey,that is strange. I have tried some simple tests too, but I could not reproduce your issue. An equivalent way to activate the scan mgga functionals is to put: input_dft = 'MGGA_X_SCAN MGGA_C_SCAN'You can try with
Your suggestion (input_dft = 'MGGA_X_SCAN MGGA_C_SCAN') worked.
"Got the code to spit out a number" is not the same as "produced a valid
result". I would wait for an answer from someone knowledgeable on this
subject before spending too much CPU time in this case!
Or even better open an
I don't understand too. I have tried a couple of tests both with 'SCAN' and
with the explicit form 'MGGA_X_SCAN' and they both worked in the same
way.
If your code has not been modified, there must be something very specific
to your input that causes the bug. I'll try to investigate more.
Dear Yuvam Bhateja,
is this use of Google Colab allowed?
Anyway, please post some more details about the configure output message
and the error that you get, otherwise it's really impossible to help you.
Best regards,
Pietro
On 5/26/20 10:31 AM, Yuvam Bhateja wrote:
Hey,
We all know that
Dear users,
I'm doing phonon calculation for CaO with following input script:
#!/bin/sh
for a in 6.1141
do
for NK in 11
do
cat > ${a}.in << EOF
calculation = 'scf',
prefix = '${a}'
tprnfor=.true.
tstress=.true.
verbosity='high'
outdir = '/home/user/qha1/'
pseudo_dir
Hey,
We all know that Google colab provides free GPU. Can we use QE in Google
colab with GPU acceleration?
I installed pgi compiler and cuda and was successfully in configuring and
making the original qe-gpu at github in Google colab through bash commands.
But on putting input like
Hello Fabrizio, Your suggestion (input_dft = 'MGGA_X_SCAN MGGA_C_SCAN') worked. However, I still don't understand why others could use (input_dft = 'scan') without any problem - I searched archive and saw several examples. Also, I used SCAN pseudopotentials from QE website, so in principle I
the zero of eigenvalue energy in a solid is arbitrarily set at the
electrostatic average potential.
there is nothing special in the zero value for the eigenvalues in a
solid, in particular it is not the value of the potential at infinite
distance (which cannot be defined in a solid extending
The 'SCAN' name in qe is a compact notation that is directly translated
into the libxc indexes 263 and 267, equivalent to the functionals MGGA_X_SCAN
and MGGA_C_SCAN.
Regardless the name notation, if you find a line like this: ( 0 0 0
0 0 263 267) in the output, after
Dear Expert , user and all
I am calculating , the scf ,nscf calculation of B-Zn4Sb3 material . by
PBE-PAW xc . and nscf.out file found the fermi energy = -1.6482 eV
So, i want to know that , negative fermi energy is possible in the qe
calculation or not .
thanks in advance
Paolo Giannozzi 于2020年5月27日周三 上午12:13写道：
>
> On Tue, May 26, 2020 at 2:34 PM Hongyi Zhao wrote:
>
>> Do you mean this is achievable by applying the patch given below?
>
>
> not sure, it depends upon your hardware and many other factors. I am just
> suggesting a few things you may try (in
On Tue, May 26, 2020 at 2:34 PM Hongyi Zhao wrote:
Do you mean this is achievable by applying the patch given below?
>
not sure, it depends upon your hardware and many other factors. I am just
suggesting a few things you may try (in addition to the main one: reducing
the cutoff and/or the
thanks for reply.
On Tue, May 26, 2020 at 4:06 PM Stefano de Gironcoli
wrote:
> the zero of eigenvalue energy in a solid is arbitrarily set at the
> electrostatic average potential.
>
> there is nothing special in the zero value for the eigenvalues in a solid,
> in particular it is not the
On Tue, May 26, 2020 at 5:43 PM Felix Frontini <
felix.front...@mail.utoronto.ca> wrote:
I also have a secondary question about scf and nscf estimates of the Fermi
> energy. For the non-magnetic case I have performed a full geometric
> optimization and also have tested convergence with respect to
Dear users,
I am currently trying to run a calculation taking spin-orbit coupling (SOC)
into account, using a hybrid functional (PBE0) for a more accurate
determination of the band gap of my material (FAPbI3). I am running QE 6.4
Trying with SOC alone, no issue. However, when I try to
Dear Experts, users and all
I found the dipoles of CO2 calculated by Quantum ESPRESSO as :
Computed dipole along edir(3) :
Elec. dipole 0.3112 Ry au, 0.7909 Debye
Ion. dipole 0.8137 Ry au, 2.0683 Debye
Dipole 41.9812 Ry au, 106.7055 Debye
Dipole field 0.5025 Ry au,
I assumed the third value is
Hey,
I want to know if you can compile Quantum ESPRESSO over amd professor which
uses OpenCL I think.
I wish to accelerate my calculations using GPU but Ive amd gpu.
Can anyone help?
Regards
Yuvam Bhateja
___
Quantum ESPRESSO is supported by MaX
Dear users,
I'm doing phonon calculation for CaO with following input script:
#!/bin/sh
for a in 6.1141
do
for NK in 11
do
cat > ${a}.in << EOF
calculation = 'scf',
prefix = '${a}'
tprnfor=.true.
tstress=.true.
verbosity='high'
outdir = '/home/user/qha1/'
pseudo_dir
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