(x+0.5)
O(x+0.5) (1.75-x)(1.25-x)
O(1-x) (1-x) (1-x)
O(1.5-x) (x+0.75)(x+0.25)
to be used with ibarv = 2 and ATOMIC_POSITIONS alat (not crystal) , I
didn't test it in QE, please confirm if it works!
Youssef Aharbil,
Laboratory of Physics and
Dear Massoud,
If I was you, first thing I do is to minimize the electronic
convergence threshold to 1.0D-9 Ry, the calculated forces are simply
wrong (>10x scf Correction).
! conv_thr=1.0D-8 is ignored, QE took the default value of 1.0D-6
which isn't enough in your case.
Youssef Ahar
. &
tprnfor = .true. , then you look after on the impact of ecutwfc upon
force and stress tensor.
By plotting your data, I suggest that ecutwfc threshold is laying
between 50 to 150 Ry.
On Fri, Jul 10, 2015 at 1:02 AM, max <aquiles...@gmail.com> wrote:
Dear Youssef and Giovanni,
Than
but as you noticed the decision
using force is more easy.
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
On Fri, Jul 10, 2015 at 10:15 PM, max <aquiles...@gmail.com> wrote:
Dear Youssef,
I attach a pdf with result of m
Dear Ronald,
Strange behavior, it happens here (ggen.f90) :
IF (ngm > ngm_g) CALL errore ('ggen', 'too many g-vectors', ngm)
I am not QE developer, but firstly I suggest to lower ecutrho to 280 Ry
and see!!!
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Facu
Dear Eric,
May be it was generated from an earlier ps library,
Have a look on this page:
http://people.sissa.it/~dalcorso/pslibrary_help.html
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
.
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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ot; instead as longs as a=b=c.
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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S alat" instead as longs as a=b=c.
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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ions and get linear behavior
for Mo and non linear one for Ni (see attached graph).
Thanks.
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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point: 0.5000-0.5000 0.5000 x coordinate 6.1534
high-symmetry point: 0. 0. 0.7500 x coordinate 6.9034
high-symmetry point: 0. 0.8750-0.1250 x coordinate 8.1408
high-symmetry point: 0. 0.-1. x coordinate 9.3783
Youssef Aharbil,
Laboratory
: 0.5000-0.5000 0.5000 x coordinate 6.1534
high-symmetry point: 0. 0. 0.7500 x coordinate 6.9034
high-symmetry point: 0. 0.8750-0.1250 x coordinate 8.1408
high-symmetry point: 0. 0.-1. x coordinate 9.3783
Youssef Aharbil,
Laboratory of Physics
Dear Muthu.V ,
Have tried :
sudo apt-get install tcl8.5 iwidgets4
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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http
make sure that the intel parallel studio wrapper is in your
path (e.g. : source /opt/intel/bin/compilervars.sh intel64 ), this
invoke all the needed environmental variables.
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Dear Giuseppe,
Thank you very much for your help, I was really stuck.
I have another question about the linear response approach, in fact I
successfully got the liner behavior of alpha=f(dn) and alpha=f(dn0) on
conventional cell, with a very good value of U with respect to the
literature, now
Dear Mattioli,,
Normally we apply an infinitesimal value of U with a finite one for
alpha, do you mean that we do apply the converged value of U ( for
example 2.5 ev for W from conventional cell ) in stead, and continue
with standard procedure to determine the new U (U_out)??
--
Youssef
Dear Varadharajan ,
This paper clarifies a lot of the ambiguities associated with determining the
spontaneous polarization. Particularly the discussion around Fig. 9.
http://arxiv.org/abs/1202.1831
Best,
Mostafa
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Dear Vipul,
This is an old problem in semiconductor physics. In summary you need 2 set of
calculations. One for a surface (interface) and another one for bulk.
Key papers to review are:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.35.8154
in the
conventional cell.
Best Regards,
Mostafa Youssef
AUC - Egypt
# Input file for the primitive cell
calculation = 'vc-relax' ,
verbosity = 'high' ,
restart_mode = 'from_scratch' ,
prefix='fe2o3' ,
outdir='/data/mostafa/Fe2O3/fix_magnet_strucutre2/scratch/' ,
pseudo_dir = '/home/mostafa
Dear Yasser,
Thank you for your response and suggestion. I agree that DFT+U would
improve the electronic structure of Fe-oxides, but the problem I'm facing
is more related to symmetry. But to confirm this, I did actually try a
quick DFT+U calculation and I still have the same problem that some
Dear Krishnendu,
If you model the alloy using a unit cell, then you are modeling a very high
Nb concentration ordered alloy.
Take HCP unit cell having two Zr atoms. If you replace one with Nb, then
you get 50%-50% Zr-Nb.
There is no way to avoid forming a supercell of Zr (Say 54 atoms) and then
Dear Laurens,
When I get this error, it is typically due to a parallelization issue.
A quick fix that worked for me is using -ndiag 1 , so for example:
pw.x_location -ndiag 1 output_file.
Check the manual and forums for more details.
Regards,
Mostafa Youssef
AUC, Egypt
)?
2-Is it 100% ab inition md?
3-Is there any gain in therms of accuracy or speed vs the conventinoanl
vc-relax?
4-Can I use it on crystals?
Thanks in advance.
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
depending on the functional.
Thank you in advance for reading and help!
Mostafa Youssef
MIT
Fe_16e_pslib0.3.pdf
Description: Fe_16e_pslib0.3.pdf
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Thank you very much for your reply, Prof. Dal Corso. And of course many thanks
for the development of the library!
Mostafa Youssef
MIT
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Hi Carlo
Both pslib0.31 (http://theossrv1.epfl.ch/Main/Pseudopotentials) and pslib1.0.0
(http://qe-forge.org/gf/project/pslibrary/) have relativistic PP for those two
elements.
Mostafa Youssef
MIT
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http
uot; value of the spontaneous polarization of the
material.
A favorite of mine which go over some of these difficulties is this paper:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.014113
Mostafa Youssef
MIT
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under pressure. (Of course with the implicit
warning that the enthalpy inherits the uncertainty in the polarization quantum).
Thank you,
Mostafa Youssef
MIT
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Thank you very much for addressing my questions, Prof. Giannozzi ! I will keep
the mailing list updated if I succeed in reasonably getting smearing work with
finite electric fields.
Mostafa Youssef
MIT
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Hi Galvin,
Examining the energies and stresses you obtain from your calculations by the
eye is not a very accurate way to obtain the lattice parameter that minimizes
the energy and corresponds to a zero pressure. More accurate is to fit your
results to an equation of state such as
-content/uploads/Doc/INPUT_PW.html#idp110032
Mostafa Youssef
MIT
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!
Mostafa Youssef
MIT
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Hi Imène,
I guess the sopping criterion is press_conv_thr.
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp365664
Mostafa Youssef
MIT
<http://www.mail-archive.com/search?l=pw_forum@pwscf.org=from:%22Im%C3%A8ne+Ch%C3%A9ra%C3%AFr
Hi Shaofeng,
Relaxation will give you "a" structure but most likely it is not a
representative structure. MD will give you a set of possibly meaningful and
representative solvation structures. If you average over these meaningful
structures, you can get useful information about the
>if you can please give me more details about how to control the number of cell
>relaxed , because it is the same with
>different press-conv-thr . for example I want to relax only the c axis keeping
>a and b fixes, by using cell-dofree='z' ,
>but I would give the number of c which i want to
Dear Bahadir
First, charged slabs are problematic because their total energy does not
converge with respect to vacuum thickness. You can test on a simple model.
However, there is a trick to go around this by inserting a dopant far a way
from the critical reaction zone. For example suppose
that the authors of this paper implemented Wannier on the fly which I
think is not available in Q.E. But the computational cost to re-track the
trajectory and calculate MLWF should not be too expensive if one already
affords the MD run.
Mostafa Youssef
MIT
is possible (of
course starting from some initial guess).
Mostafa Youssef
MIT
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approximation with Parlinski et
al interpolation. Please follow the instructions on PHONOPY website.
Mostafa YOussef
MIT
P.S. Somehow I read the title of your thread as DFT+U cartoons !
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MIT
<http://www.mail-archive.com/search?l=pw_forum@pwscf.org=from:%22Muhammad+Adnan%22>
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of U on TiO2 phonons.
Mostafa Youssef
MIT
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MIT
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Thank you, Prof. Giannozzi. I tested one more time and found out that by
removing tqr=.true. it works on 8 processors even with an FFT grid of 36x36x36.
With tqr=.true. , the FFT grid has to be multiples of 8.
Best Regards,
Mostafa Youssef
MIT
Thank you very much for fixing this, Prof. Giannozzi !
Best Regards,
Mostafa Youssef
MIT
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calculations. The first at zero
field but still with lelfield=.true., the second starts from the wave functions
generated from the first but has the magnitude of the field you would like to
apply. Please see example 10 in PW/examples.
Mostafa Youssef
MIT
Hi Sridhar,
Of course you can do this mix. Please have a look at:
http://www.quantum-espresso.org/faq/pseudopotentials/#2.3
M. Y.
MIT
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Hi Fei Mao,
Please post the error message in the file b3lyp-h2o.out. Apparently the test
stopped when it encountered error message here.
M. Y.
MIT
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Hi Elham,
Testing Pseudopotentials and choosing optimal ones is a daunting task that
needs some serious work. In addition to the valuable advice you quoted from
Prof. de Gironcoli, I'd add that converging total energy will lead you to a
very safe e_cut and rho_cut but probably one can afford a
Dear Fei
As the message indicates there is a problem in reading the norm conserving
pseudopotential file. I think this may also be the reason why example01 did not
work because it uses NC PP for Si.
Try the attached version of the H and O PP used in the H2O test. The attached
worked for me.
and is there a
recommended possibility to reduce force calculation time?
I attempted using Norm Conserving PP's but unfortunately I could not get the
code pass the 1 ionic step because of the S matrix not being positive definite.
I appreciate your thoughts on this.
Regards,
Mostafa Youssef
MIT
Thank you for replying, Prof. Giannozzi. I'm using version 5.2.0, the system
has 135 atoms of which 108 has U correction. I'm running it on 32 processors
with 1 pool, a serial algorithm for Linear algebra to avoid "error in Cholesky
decomposition", and 1 task group.
I'm a bit surprised
The last time report I quoted is with Hubbard U and this in fact what I
typically find in PWscf relaxation calculation.
I will send you the two output files offline. Thank you very much for your help!
Regards,
Mostafa
MIT
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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
Dear Reza,
Exploring the potential energy surface of glassy systems is not a trivial
problem not to mention impurities in glassy systems. Depending on how deep you
want to explore this, you may want to explore PLUMED package which is
compatible with PWscf.
http://www.plumed-code.org/
For
the non-periodicity of the scalar potential is avoided.
Any thoughts or references are highly appreciated.
Mostafa Youssef
MIT
MgO_poential.pdf
Description: MgO_poential.pdf
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This question is resolved. I understand a little better now that in small
field regime one solves for polarized Bloch states and as such the charge
density is indeed periodic.
Mostafa
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Dear Yusuf,
I'm not a developer but from my limited experience, I can tell that
cell_dofree tag (the key to apply uniaxial strain) works well with DFT+U (With
NC and USPP, I'm not sure about PAW). Finite electric field with DFT+U (NC and
USPP) seems to work well too based on few tests I
Dear Manhong,
As far I know the incosistency of treating charged defects within PAW formalism
discussed in PHYSICAL REVIEW B 89, 045116 (2014) has not been resolved in any
pseudopotential code. I wish I can devote more time to study this paper more
carefully.
Regarding the second paper,
Dear Phil and all,
Note that for a functional with exact exchange, the difference between
ionization potential and electron affinity (I-A) is not the same as the
Kohn-Sham single particle states gap. The consensus, as far as I know, is
that I-A is more physical and relevant to comparison
Dear Stephan,
The ONCV are norm conserving so 4*ecutwfc should be fine.
Mostafa Youssef
MIT
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Dear Victor,
I think there is nothing fundamentally wrong with calculating DOS from
snapshots obtained from finite T MD. I also have seen this once in the
literature from the work of Prof. A. Selloni group on TiO2/water interfaces
somewhere around 2010.
One could argue that even the single
can help in clarifying this.
Mostafa Youssef
MIT
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Dear all,
I am studying a double perovskite band structure under a trigonal crystal
system (ibrav = 5), the Brillouin zone sampling has been performed using
this path:
K_POINTS tpiba_b
11
gG 25
L 25
B1 1
B 25
Z 25
gG 25
X 1
Q 25
F 25
P1 25
Z 1
L 25
P 1
all calculations run well, till the
bservation was discussed in this
article: http://www.nature.com/nature/journal/v453/n7196/full/nature07009.html
(It is also fun and instructive to follow the debate that this paper raised in
literature!)
Best Regards,
Mostafa Youssef
MIT
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Dear Giuseppe,
The ethylene rotation example you mentioned is very interesting. I wonder if
there is a reference you recommend that carefully analyzed this case with DFT
or other quantum chemical approaches.
Best Regards,
Mostafa
MIT
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Dear all,
I wonder if there is a reasonably performing Ce PP, US or NC , with 12 valence
electrons and non-linear core correction.
Thank you,
Mostafa
MIT
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.
Best Regards,
Mostafa
MIT
From: Mehmet Topsakal [mtops...@umn.edu]
Sent: Thursday, March 10, 2016 3:58 PM
To: PWSCF Forum; Mostafa Youssef
Subject: Re: [Pw_forum] Ultrasoft or Norm conserinvg PP for Ce
Dear Mostafa,
Please find our PAW potentials for rare-earth
Dear David,
In principle, starting from a 2D material and applying vc_relax should end up
with the 3D version of the material. That is in the graphene case you should
end up with graphite upon complete convergence. I doubt that this simulation
is your intention here.
If you would like ,
file.
Thank you,
Mostafa Youssef
MIT
The matrices are:
atom1 Tr[ns(na)] = 2.70769
eigenvalues:
0.142 0.177 0.182 0.417 0.436
eigenvectors:
0.675 0.000 0.000 0.325 0.000
0.000 0.000 0.500 0.000 0.500
0.000 0.000 0.500 0.000 0.500
0.000 1.000 0.000
Thank you for the clarification, Prof. de Gironcoli. I think I misinterpreted
the meaning of the matrix elements.
Best Regards,
Mostafa
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Thank you for clarification, Ryky!
Best Regards,
Mostafa
MIT
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Dear han.
Because "nat" means simply the number of lines to be input not the number
of atoms generated via all of wyckoff sites.
Youssef Aharbil.
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ased on the lattice parameters and supercells that the authors
reported.
In computing the K-S gap of a neutral cell I would use the tetrahedron method
or fixed occupations (i.e no smearing) and a dense K-point mesh
Regards,
Mostafa Youssef
MIT
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Dear Evan and Layla,
E(N+x) where x is a real number can be calculated using tot_charge:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6396048
The ionization potential is not well-defined in bulk as Layla described but the
difference I-A is well-defined for bulk.
Dear Reza,
If hydrogen can transform to Silicon than Quantum Espresso is an all Nucleon
code that simulates Fusion :-)
Check your Pseudo !
Regards,
Mostafa
MIT
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Correction:
I-A= E(N+1)+E(N-1)-2E(N)
Mostafa
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Dear Evan,
I would consult literature for that matter. It is very difficult and
counterproductive to discuss this in an online forum.
Mostafa
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Dear Dae Kwang Jun,
You also need 2 bulk calculations for AlAs and GaAs to get their band edges
with respect to to their bulk electrostatic potentials. Then you can use the
interface potential to align the band edges of the two semiconductors. It
looks like you missed this step.
Mostafa
Dear Dae Kwang Jun
In addition for each bulk calculation one needs to calculate the bulk average
electrostatic potential. Then for each compound you refer its EVBM to the
electrostatic potential calculated in its bulk (not yet the interface). Only
then you can use the interface
Dear Dae Kwang Jun
Equation (1) that you wrote is the correct one.
And you are right bulk V_AlAs and bulk V_GaAs are obtained in a similar way as
in the interface but you need bulk cells. Their values can be anything ,
positive or negative it does not matter and in fact they are arbitrary.
a.s.r.
Is there a way to enforce epsilon calculations based on frequencies after a.s.r
application ?
I'm using Q.E.5.2.0 but I believe recent versions do not have updates in this
part of the code.
Thank you,
Mostafa Youssef
MIT
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Dear Subhodip,
Check example04 provided with pw.x. You can find it in:
/Espresso_folder/PW/examples/example04
>From README:
example04:
This example shows how to calculate the polarization via Berry
Phase in PBTiO3 (contributed by the Vanderbilt Group in Rutgers
University).
I
Dear Andrey,
I'm not particularly familiar with Al2O3 surfaces, but in general cutting
rectangular surfaces can be accomplished in many cases by cutting the same
surface from primitive cell instead of the conventional well.
For example (111) is not rectangular in tetragonal Hf2O based on the
Dear Suresh,
I think the reason is the Ti pseudopotential. This one has 4 valence electrons
and freezes the rest. This leads to larger ionic sizes and overestimation of
the lattice constant. Allowing more Ti valence electrons, means further
relaxation for the outer electronic shell and
5546120.0
K_POINTS automatic
3 3 3 1 1 1
using QE 5.0.2 and xcrysden 1.5.53
Youssef Aharbil
PhD Student
Laboratory of Chemistry of material
Morocco
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. the number of
possibilities is very huge.
Is there any hint or trick to accelerate that iterative process?
Youssef Aharbil
PhD Student
Faculty of sciences ben msik
Morocco
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running the first cycle? can I
capitalize something for my case?
P.S. :
Thanks in advance.
Youssef Aharbil
PhD
Laboratory of Physics and Chemistry of Material
Morocco
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Dear Quantum espresso,
What's the utility of the new program manypw.x?, I got a look in manypw.f90
but didn't find lot of explanation.
Youssef Aharbil
PhD
Laboratory of Physics and Chemistry of Material
Morocco
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This is a kind reminder.
Can some one answer me please.
-- Forwarded message --
From: Youssef Aharbil <ahar...@gmail.com>
Date: 2014-11-15 20:44 GMT+00:00
Subject: Accelerating multiple calculations with same phase
To: Pw_forum@pwscf.org
Dear Quantum espresso
.
In the FAQ, it says that one should worry if this negative charge is 0.001x no.
of electrons, in the case of Zr it is about 0.002 x no. of electrons.
Any suggestions on how to avoid this negative charge while retaining nonlinear
core corrections.
Thank you
Mostafa Youssef
Postdoctoral Associate
MIT
Dear all,
I wonder whether applying finite homogeneous electric field in PWscf supports:
(1) USPP
(2) PAW PP
(3) Non-orthorhombic cells
Thank you,
Mostafa Youssef
MIT
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>From the header of the file, bp_c_phase.f90, I can see that only USPP and NCPP
> are supported when applying a homogeneous electric field in PWscf. But I
>still could not resolve whether non-orthorhombic cells are supported. Any
>hints are appreciated.
Thank you,
Mostafa
As an update for the issue of negative charge for Zr USPP; I tested few other
PP's which include nonlinear core corrections. Out of many of these PP's, I
found the one provided in the PSLIB to be free from the problem of negative
charge.
Mostafa Youssef
MIT
calculations
running smoothly.
I'm using the latest version of Q.E. , v.5.1.1. and below is the input file I
used. (The PAW PP are from the PSLIB.)
Thank you for your help!
Mostafa Youssef
MIT
calculation = 'scf' ,
verbosity = 'high' ,
restart_mode = 'from_scratch' ,
prefix
calculations
running smoothly.
I'm using the latest version of Q.E. , v.5.1.1. and below is the input file I
used. (The PAW PP are from the PSLIB.)
Thank you for your help!
Mostafa Youssef
MIT
calculation = 'scf' ,
verbosity = 'high' ,
restart_mode = 'from_scratch' ,
prefix
Dear All,
This is a kind reminder about my question, especially I am waiting a
response from the developers of the 5.1 version, what's the main difference
the between printed magnetic moment from pw.x and the polarization
recollted by projwfc.x?
2015-01-01 21:47 GMT+00:00 Youssef Aharbil <a
gen (eg: Al in presence of Fe in my case) , if not
, should I take them in consideration on r.x input (position input file)
Thank you in advance.
Youssef Aharbil
PhD
Laboratory of Physics and Chemistry of Material
Morocco
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Hi Yuping,
PSLIB has relativistic PP for Cs and Rb.
http://theossrv1.epfl.ch/Main/Pseudopotentials
Mostafa Youssef
MIT
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Dear QE community and Dear Dr Matteo,
I have succedded to calculte the U parameters for some compounds including
double perovskite.
I've found for Ba2MgWO6 :
U for W=2.65 ev and U for O =14ev
Now I've apply this values to get the energy band gap and I found it 5ev
while the experimental one is
red between Hubbard atoms and the oxygen.
Thanks in advance.
Youssef Aharbil
Faculty of sciencs ben msik.
Morocco
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