the input file the path to the outdir ???
If I did not, the calculations are crashed!!!
Thanks a lot for your help
Dr. Tarek Hammad.
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users mailing list users@lists.quantum-espresso
with no problem.
Sorry for bothering you so much but you have to know that I am not
familiar with QE since I use other codes and this is the first time to
ask a question.
I apologize and I am ready not to ask once again.
My kind regards
Tarek Hammad.
On ١٩/٤/٢٠٢١ ١١:٤٢ م, Lorenzo Paulatto wrote
for this discrepancy to remove my miss
understanding.
Kind regards
Dr. Tarek Hammad.
On ١/١١/٢٠٢١ ١٠:١٣ م, Hari Paudyal via users wrote:
Dear Dr. Tarek Hammad,
Is "nbnd = 278" enough to describe the bands above the Fermi level?
Also, maybe, "emax=15" has constrained your calculati
Dear Hari
Thanks a lot for your help.
I attached the two plots of DOS. The dos_win.png was for wien2k while
the second file was for QE.
Kind regards
Tarek Hammad.
On ١٩/١١/٢٠٢١ ٤:٢٨ م, Hari Paudyal via users wrote:
Can you share your qe and wein2k plots?
Best,
Hari
On Thu, Nov 18
, nscf, and dos files besides the dos_plot.
Thanks a lot in advance for your help.
Dr. Tarek Hammad
calculation = "scf"
pseudo_dir = "/lfs01/workdirs/hlwn019u1/pseudo"
prefix = "NdFeB"
/
a = 8.77600e+00
c
Dear Hari
I will be so glad if you comment on the the plots you asked me before to
send you.
Your opinion and others will be important for me.
Please, check the last two e-mails I sent you.
Thanks a lot for your help.
Dr. Tarek Hammad.
On ١٩/١١/٢٠٢١ ٤:٢٨ م, Hari Paudyal via users wrote
Forwarded Message
Subject:Re: [QE-users] [External Email] absence of DOS above Fermi level
Date: Fri, 19 Nov 2021 19:16:05 +0200
From: Tarek Hammad
To: Hari Paudyal via users
Dear Hari
Thanks a lot for your help.
I attached the two plots of DOS
2//" ./
in namelist I used : "restart_mod" = restart
max_seconds = 4.32e+05./
/
/the execution time was set to be 10 days.
/
/What can I do to save the time and not to repeat again the
calculations!./
/Thanks a lot for your help in advance.
--
Please, I would not like to restart from the beginning?
I need your advise please.
Thanks a lot for your help.
Dr. Tarek Hammad
cycle is fairly different than than the target pressure
until the last cycle!.
I so much need your opinion.
Thanks a lot in advance
Kind regards
Dr. Tarek Hammad.
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people and expresses its
, what do you think??
kind regards.
On ٢١/١/٢٠٢٤ ١٢:٠٥, Mpayami via users wrote:
Dear Dr. Tarek Hammad
Hi.
According to your report, the result is correct.
The early pressures are different from the target one because the
lattice constants are not appropriate to the target pressure. So they
vary
Dear all
How can I obtain the atomic coordinates for single molecules??? for
solid state, It is well known for me.
Thanks a lot in advance.
Tarek Hammad.
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people and expresses its concerns
Dear QE users and team
I am performing band structure calculations on SiO2 compound using
QE+thermo_pw code.
The calculations are stopper with error message " Error in routine
find_projection_type (1):
problem with inversion".
I used the following input files:
_THERMO
problems writing file".
Then, the calculations stopped with CRASH.
Would you please help me?
Kind regards
Dr. Tarek Hammad.
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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
eff
o overcome this contradiction?
Thanks a lot for you help in advance.
--
Dr. Tarek Hammad Helwan University
Faculty of Sciences
Physics Department
Helwan - Egypt.___
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