obtained by this
> method?
> Any comments would be appreciated.
>
> Regards,
> Mohaddeseh
>
> --
> -
> Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Ke
get the required information
from PWscf data.
Regards,
Mohaddeseh
--
-----
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______
> Quantum ESPRESSO is supported by MaX (ww
Dear all,
Hello,
I was wondering if any one can help me in sharing pseudo-hydrogen
pseudopotential of charge 0.5 in PBE format or even other ones.
Any help would be highly appreciated.
Regards,
Mohaddeseh
___
Quantum ESPRESSO is supported by MaX (www.m
Dear all,
Hello,
I was wondering if any one can help me in sharing pseudo-hydrogen
pseudopotential of charge 0.5 in PBE format or even other ones.
Any help would be highly appreciated.
Regards,
Mohaddeseh
___
Quantum ESPRESSO is supported by MaX (www.m
s Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> --
> *From:* users on behalf of
> mohaddeseh abbasnejad
> *Sent:* Saturday, March 23, 2019 7:00:54 PM
> *
--
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com
Website
/qe_release_6.4/PW/src'
make[1]: *** [pw] Error 1
make[1]: Leaving directory `/opt/Source/qe_release_6.4/PW'
make: *** [pw] Error 1
Any help would be appreciated.
Regards,
Mohaddeseh
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
vacuum level as zero energy level. Is it true?
Any comment will be appreciated.
Thanks in advance.
Regards,
Mohaddeseh
Is it correct to just shift data
--
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid
ing if you would help me resolving the problem.
Thanks in advance.
Regards,
Mohaddeseh
--
---------
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel
Dear experts,
Hello,
I was wondering if you would introduce me any online videos talking about
GW method.
Thank you for your help in advance.
Regards,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University
,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-
,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-
independent or receiving less impact from it.
Any references would be appreciated.
Thanks in advance.
Bests,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com
Website:
Dear Dario Rocca,
Thank you so much.
Regards,
Mohaddeseh
On Tue, Apr 4, 2017 at 1:28 PM, dario rocca wrote:
> Dear Mohaddesh,
> you should look the options of the variable cell_dofree
> Best,
> Dario Rocca
>
> On Tue, Apr 4, 2017 at 8:30 AM, mohaddeseh abbasnejad <
>
Dear experts,
Hello,
I was wondering if there is any option to fix one or two of the cell
parameters during vc-relax calculation?
Thanks in advance.
Regards,
Mohaddeseh
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics
and which of them is reliable.
Regards,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +9
-- Forwarded message --
From: mohaddeseh abbasnejad
Date: Sat, May 7, 2016 at 11:31 AM
Subject: Regarding post processing code (epsilon.x)
To: PWSCF Forum
Dear QE users,
Regarding epsilon.x code in QE, I was wondering to know whether it will
lead to logical results?
Is it
postprocessing code (epsilon.x).
Thanks in advance for your help!
Regards,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111
+33 789 37 24 25(CH) : +41 79 71 90 935
>>>
>>>
>>>
>>> On Mon, 20 Jul 2015, Paolo Giannozzi wrote:
>>>
>>> This is not a QE problem: the fortran code knows nothing about nodes
>>>> and cores. It's the software setup for par
-- Forwarded message --
From: "mohaddeseh abbasnejad"
Date: Jul 16, 2015 4:55 PM
Subject: error in running pw.x command
To: "PWSCF Forum"
Cc:
Dear all,
I have recently installed PWscf (version 5.1) on our cluster (4 nodes, 32
cores).
Ifort & mkl version
ated.
Regards,
Mohaddeseh
-----
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +98
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com
Website: http://physics.ut.a
> Would you please guide me what the problem is?
>> Thanks in advance.
>>
>> Regards,
>> Mohaddeseh
>> --
>> -
>>
>> Mohaddeseh Abbasnejad,
>> Room No. 323, Department of Physics,
>> University of Tehran, North Karegar Ave.,
>&
it only runs on single mode and the
output will be printed n time (n: the number of cores I define in parallel).
Would you please guide me what the problem is?
Thanks in advance.
Regards,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Room No.
Dear Dr. P. Giannozzi,
Thank you for your reply.
I understood my problem. I had set a wrong keyword for the target pressure.
Bests,
M.Abbasnejad
On Sat, May 11, 2013 at 9:57 PM, Paolo Giannozzi
wrote:
> On Sat, 2013-05-11 at 11:34 +0430, mohaddeseh abbasnejad wrote:
>
> > I
"press_conv_thr" keyword during the
variable cell relaxation to keep the pressure on my structure in 160 GPa.
However, it did not apply. How should I fix this problem?
Thanks in advance.
Bests,
M.Abbasnejad
--
-
Mohaddeseh Abbasneja
nejad
--
-----
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail: m.abbasnejad at
Dear Quantum ESPRESSO users,
I was wondering if it is possible to calculate the electronic band
structure and
consequently the band gap of AlGaN/GaN quantum well nanostructures
using PWscf code.
Would you please guide me?
Thanks in advance.
M. Abbasnejad,
Graduated, Uni. Of Tehran
Dear users,
I have a question regarding static and electronic dielectric constants.
I was wondering if you would guide me in interpreting the high and low
value of these quantities.
Thanks in advance.
Yours,
M.A.
-
Mohaddeseh Abbasnejad
urs,
Mohaddeseh
-----
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail: m.abbasnejad at gmail
urs,
Mohaddeseh
-----
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail: m.abbasnejad at gmail
Dear users,
I have a question regarding the anatase TiO2 structure, space group 141 (*
I41/amd*).
There are two ways of representing this structure, using the group Wyckoff
positions for "origin choice 1"
or using them for the "origin choice 2".
1- I was wondering which of these origin is be
Dear QE users,
Hi,
As far as I know, the Quantum ESPRESSO can calculate the K-edge X-ray
absorption spectra calculation.
I was wondering if it can do X-ray diffraction calculations in order to
have that plot as well?
Thanks in advance.
Yours,
Mohaddeseh
Tehran university, Iran
-- nex
Dear Payami,
Actually, I don't have too much experience about generating pseudo
potential.
However, you may change the rcut in order to generate the desired PP.
E.g. you can run the code by choosing :
5
2S 1 0 2.00 0.00 5.0 5.0
2P 2 1 6.00 0.00 4.50 4.50
3S 3 0 2.00 0.00 4.50 4.5
Dear Payami,
I think, the error is related to the type of pseudo potential you are using.
pseudotype=1 is single-projector PP. So you can not define both 2S and 3S
or 2P and 3P simultaneously.
Yours,
Mohaddeseh,
University of Tehran
.
On Fri, Nov 4, 2011 at 5:01 PM, Mahmoud Payami Shabestari <
1(2)=1.0, e1(3)=0.0,
e2(1)=0.0, e2(2)=0.0, e2(3) = 1.0,
e3(1)=1.0, e3(2)=-1.0, e3(3)=0.0,
x0(1)=0.0, x0(2)=0.0,x0(3)=0.0
nx=72, ny=72, nz=72
/
Thanks in advance.
Yours,
Mohaddeseh
---------
Mohaddeseh Abbasnejad,
Room No. 323, De
.
Thanks in advance.
Yours truly,
Mohaddeseh Abbasnejad,
-
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone:
Dear Prof. Baroni,
Thank you so much.
It clarified a lot.
Yours,
Mohaddeseh
On Tue, Aug 2, 2011 at 10:20 PM, Stefano Baroni wrote:
>
> On Aug 2, 2011, at 8:18 AM, mohaddeseh abbasnejad wrote:
>
> Dear Prof. Baroni
>
> Thanks again
>
>> Dear Prof. Baroni
>&g
not understand why you say that the calculated
>> frequency (which, I assume you define as 2 * Delta E / u^2 ???) does not
>> converge as u->0. According to your plot, it does, and to a reasonable
>> value. The finite slope of your plot around u=0 seems to me nothing but a
&g
of
> cubic anharmonicity ... What's wrong in this? SB
>
> On Aug 1, 2011, at 3:01 PM, mohaddeseh abbasnejad wrote:
>
>
> Dear users,
>
> I have plotted the harmonic frequency (obtained within the frozen phonon
> approach) of Diamond as a function of atomic displacem
find the source of error. I
should expect the mentioned symmetry, right? Why there is no convergence?
Thanks in advance.
Yours,
Mohaddeseh
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave
Dear Dr. Deyu Lu
I am looking for a Ti norm-conserving PSP.
I was wondering if I could have the generated Ti-PSP by you.
Best Regards,
Mohaddeseh
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North
Dear all,
I was wondering if the LDA+U has been implemented in the phonon code in CVS
version of the code or not?
Yours,
M. Abbasnejad,
University of Tehran
-- next part --
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es are not necessarily hermitian although very often
> they are.
> stefano
>
>
> On 04/07/2011 09:28 AM, mohaddeseh abbasnejad wrote:
>
> Dear all,
>
> Trying to calculate the born effective charges of my case, the obtained
> diagonalized principal values of effective
Dear all,
Trying to calculate the born effective charges of my case, the obtained
diagonalized principal values of effective charge tensor have imaginary
part.
The system has been relaxed carefully using Perdew-Zunger ultrasoft
psuedopotentilas by ecutoff=50 (55) Ry, and performing the BZ integra
is the cause?
Yours,
M. Abbasnejad
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellpho
0.00 0.00 2.7 2.7
3S 2 0 2.00 -0.00 2.2 2.2
4S 1 0 2.00 -0.00 2.2 2.2
--
---------
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +9
Dear All,
I wonder if anyone has the norm-conserving pseudopotential for Ti with 4
electrons?
I need it for QMC calculations.
Thanks in advance.
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North
so, I
> have some code that I have been using that computes the volume for KZK
> from cell volume * number of k_points enumerated.
>
> Luke Shulenburger
> Geophysical Laboratory
> Carnegie Institution of Washignton
>
> On Thu, Jun 10, 2010 at 3:39 AM, mohaddeseh abbasne
te.edu/%7Ewparker>
> U.S.A.
>
> Office: 2025 Physics Research Building
> ==========
>
> On Mon, 7 Jun 2010, mohaddeseh abbasnejad wrote:
>
> > Dear all,
> >
> > Would you please let me know if KZK
Dear all,
Would you please let me know if KZK method (Kwee, Zhang, and Krakauer) has
been implemented in PWscf code? If so, how should I use it?
Thanks in advance.
Yours,
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics
happy new year!
--
-----
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +98917
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +989177317514
E-Mail: m.abbasnejad at gmail.com
Website:
. Abbasnejad
On Thu, Dec 3, 2009 at 2:08 PM, Dal Corso Andrea wrote:
> On Thu, 2009-12-03 at 12:55 +0330, mohaddeseh abbasnejad wrote:
> > Dear Andrea,
> >
> > I am using version 4.1 of QE.
>
> 4.1 is working on my PC with one or two processors with one or two
> pools. It
Dear Andrea,
I am using version 4.1 of QE.
Yours,
M. Abbasnejad
On Thu, Dec 3, 2009 at 12:46 PM, Dal Corso Andrea wrote:
> On Wed, 2009-12-02 at 22:53 +0330, mohaddeseh abbasnejad wrote:
> > Dear Prof. Baroni,
> >
> > You are completely right.
> > Here are
009, at 9:41 AM, mohaddeseh abbasnejad wrote:
>
> Hi,
>
> Trying to calculate the born effective charges of my case, I get NAN. The
> structure has been relaxed carefully.
> What may cause the problem?
> Thanks for any comment.
>
> Yours,
&g
Hi,
Trying to calculate the born effective charges of my case, I get NAN. The
structure has been relaxed carefully.
What may cause the problem?
Thanks for any comment.
Yours,
M. Abbasnejad
University of Tehran
--
-
Mohaddeseh Abbasnejad
Thank you.
On Wed, Apr 29, 2009 at 12:12 AM, Paolo Giannozzi wrote:
> mohaddeseh abbasnejad wrote:
>
> > After running the exapmle01 for Si, the total energy is -14.52 Ry. and
> > when we run the post processing pw2casino.x, the total energy becomes
> > -7.26
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +989177317514
E-Mail: m.abbasnejad at gmail.com
Website: http://physics.ut.a
Dear Professor Baroni,
I am Mohaddeseh Abbasnejad, the PhD student of Tehran university.
I work on Quantum Monte Carlo.
Yours,
Mohaddeseh Abbasnejad
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran
Thank you for your attention.
How can I run the calculation with using a complete mesh of k points?
Sincerely yours,
Mohaddeseh
On Thu, Apr 23, 2009 at 10:20 AM, mohaddeseh abbasnejad <
m.abbasnejad at gmail.com> wrote:
> I have attached the full input.
> Is it neccessary to
I have attached the full input.
Is it neccessary to send you the pseudopotential file too.
Yours,
Mohaddeseh
On Thu, Apr 23, 2009 at 10:03 AM, mohaddeseh abbasnejad <
m.abbasnejad at gmail.com> wrote:
>
> I run the calculation for the Si.
> The input data were as follows:
>
>
ich input data? SB
>
> On Apr 22, 2009, at 6:38 PM, mohaddeseh abbasnejad wrote:
>
>
> Dear all,
>
> Why does the stresses in the run with the converted CASINO
> pseudopotential, using 1 1 1
> k points, have the undiagonal elements?
>
> Thanks
Dear all,
Why does the stresses in the run with the converted CASINO
pseudopotential, using 1 1 1
k points, have the undiagonal elements?
Thanks in advance.
Yours,
Mohaddeseh
-- next part --
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Dear all,
I was trying to do "vc-relax" for an orthorhombic unit cell consisting of 24
ions.
I also put "nosym=.true.".
At the end, I received this error:
" End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping "
Would you please help me?
Yours,
Mohaddeseh
402473115134
xc contribution-2.37920332238950
hartree energy 0.525427024055568
Total energy -7.83679489264251
Would you please make a comment?
Best wishes,
Mohaddeseh
--
--------
Mohaddeseh Abbasnejad,
Room No. 323, Departm
opping ...
Would you please help me?
Thanks in advance.
Yours,
Mohaddeseh
--
--------
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Te
deseh
----
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 47
--
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, End of North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
E-Mail: m.abbasnejad at gmail.com
Website:
Dear all,
Could you please tell me which command I should use
in order to convert a pp.data file written in the format of CASINO into a
UPF file readable by PWscf?
I attempted so much but I couldn't.
It wants the number of wavefunction *files* that are using and I don't know
what I should do exact
deseh
--
----
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran,End of North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
E-Mail: m.abbasnejad at gmail.com
Website: http://physics
Dear all,
Although I attempted so much to compile and run casino2upf.x, I couldn't
find it.
Would you please help me?
Thanks in advance.
Yours,
Mohaddeseh
On Wed, Jan 28, 2009 at 4:24 PM, Lorenzo Paulatto wrote:
> On Wed, 28 Jan 2009 13:33:06 +0100, mohaddeseh abbasnejad <
> m
Hi,
I have a question about pw2casino:
How can I run pw2casino?
please answer me,( *m.abbasnejad at gmail.com )*
Kind regards,
--
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran
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