Re: [QE-users] Regarding calculation of optical properties

2020-10-18 Thread Mohaddeseh Abbasnejad
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

[QE-users] Regarding Electron - phonon interaction

2019-10-19 Thread mohaddeseh abbasnejad
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

Re: [QE-users] Regarding pseudo-hydrogen pseudopotentoal

2019-06-15 Thread mohaddeseh abbasnejad
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

[QE-users] Regarding pseudo-hydrogen pseudopotentoal

2019-06-15 Thread mohaddeseh abbasnejad
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

[QE-users] Regarding pseudo-hydrogen pseudopotentoal

2019-06-15 Thread mohaddeseh abbasnejad
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

Re: [QE-users] Regarding hp.x code

2019-03-25 Thread mohaddeseh abbasnejad
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 > *

[QE-users] Regarding hp.x code

2019-03-23 Thread mohaddeseh abbasnejad
-- - 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-users] Error receiving during installation of qe_ver_6.4

2019-03-13 Thread mohaddeseh abbasnejad
/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,

[QE-users] Regarding Vacuum level

2018-07-20 Thread mohaddeseh abbasnejad
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

[QE-users] Regarding work function calculation

2018-05-18 Thread mohaddeseh abbasnejad
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

[Pw_forum] Regarding GW method

2018-01-03 Thread mohaddeseh abbasnejad
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

[Pw_forum] Regarding zero point energy

2017-10-16 Thread mohaddeseh abbasnejad
, 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-

[Pw_forum] Regarding zero point energy

2017-10-16 Thread mohaddeseh abbasnejad
, 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-

[Pw_forum] Regarding dispersion interaction

2017-10-16 Thread mohaddeseh abbasnejad
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

[Pw_forum] Regarding the mean amplitude of the atomic vibration of a crystal

2017-10-16 Thread mohaddeseh 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 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website:

Re: [Pw_forum] Regarding vc-relax calculations

2017-04-04 Thread mohaddeseh abbasnejad
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 < >

[Pw_forum] Regarding vc-relax calculations

2017-04-03 Thread 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

[Pw_forum] Regarding total magnetization of a magnetic system

2016-06-24 Thread mohaddeseh abbasnejad
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

[Pw_forum] Fwd: Regarding post processing code (epsilon.x)

2016-05-08 Thread mohaddeseh abbasnejad
-- 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

[Pw_forum] Regarding post processing code (epsilon.x)

2016-05-07 Thread mohaddeseh abbasnejad
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

Re: [Pw_forum] error in running pw.x command

2015-07-20 Thread mohaddeseh abbasnejad
+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

[Pw_forum] Fwd: error in running pw.x command

2015-07-19 Thread mohaddeseh abbasnejad
-- 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

[Pw_forum] error in running pw.x command

2015-07-16 Thread mohaddeseh abbasnejad
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

[Pw_forum] regarding the stability of system

2014-11-06 Thread mohaddeseh 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 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.a

[Pw_forum] Not running on parallel mode

2014-10-07 Thread mohaddeseh abbasnejad
> 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., >&

[Pw_forum] Not running on parallel mode

2014-10-07 Thread mohaddeseh abbasnejad
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.

[Pw_forum] Regarding symmetry

2013-05-12 Thread mohaddeseh abbasnejad
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

[Pw_forum] Regarding symmetry

2013-05-11 Thread mohaddeseh abbasnejad
"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

[Pw_forum] Fermi Energy

2013-01-31 Thread mohaddeseh abbasnejad
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

[Pw_forum] QW nanostructures

2013-01-24 Thread mohaddeseh abbasnejad
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

[Pw_forum] dielectric constant

2012-06-22 Thread mohaddeseh abbasnejad
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

[Pw_forum] (101) surface of Anatase

2012-03-04 Thread 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

[Pw_forum] (010) surface of Anatase

2012-03-01 Thread 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

[Pw_forum] Regarding anatase structure

2012-02-06 Thread mohaddeseh abbasnejad
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

[Pw_forum] X-ray diffraction

2011-12-19 Thread mohaddeseh abbasnejad
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

[Pw_forum] correct values for "nns"

2011-11-05 Thread mohaddeseh abbasnejad
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

[Pw_forum] Error in pseudopotential generation

2011-11-04 Thread mohaddeseh abbasnejad
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 <

[Pw_forum] charge density

2011-10-20 Thread mohaddeseh abbasnejad
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

[Pw_forum] dist.x utility

2011-10-14 Thread mohaddeseh abbasnejad
. 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:

[Pw_forum] About the Frozen Phonon Method

2011-08-03 Thread mohaddeseh abbasnejad
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

[Pw_forum] About the Frozen Phonon Method

2011-08-02 Thread mohaddeseh abbasnejad
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

[Pw_forum] About the Frozen Phonon Method

2011-08-01 Thread mohaddeseh abbasnejad
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

[Pw_forum] About the Frozen Phonon Method

2011-08-01 Thread mohaddeseh abbasnejad
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

[Pw_forum] oxygen pseudopotential in tio2

2011-07-07 Thread mohaddeseh abbasnejad
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

[Pw_forum] LDA+U & phonon

2011-04-07 Thread mohaddeseh abbasnejad
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 -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/201

[Pw_forum] Born effective charge

2011-04-07 Thread mohaddeseh abbasnejad
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

[Pw_forum] Born effective charge

2011-04-07 Thread mohaddeseh abbasnejad
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

[Pw_forum] about pw2casino

2011-01-05 Thread mohaddeseh abbasnejad
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

[Pw_forum] error in pseudopotential generation

2010-08-24 Thread mohaddeseh abbasnejad
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

[Pw_forum] Pseudopotential for Ti

2010-08-21 Thread mohaddeseh abbasnejad
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

[Pw_forum] KZK method

2010-06-10 Thread mohaddeseh abbasnejad
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

[Pw_forum] KZK method

2010-06-10 Thread mohaddeseh abbasnejad
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

[Pw_forum] KZK method

2010-06-07 Thread mohaddeseh abbasnejad
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

[Pw_forum] question about matdyn.x

2009-12-30 Thread mohaddeseh abbasnejad
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

[Pw_forum] equilibrium volume

2009-12-20 Thread mohaddeseh 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 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website:

[Pw_forum] Born effective charge

2009-12-03 Thread mohaddeseh abbasnejad
. 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

[Pw_forum] Born effective charge

2009-12-03 Thread mohaddeseh abbasnejad
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

[Pw_forum] Born effective charge

2009-12-02 Thread mohaddeseh abbasnejad
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

[Pw_forum] Born effective charge

2009-12-02 Thread mohaddeseh abbasnejad
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

[Pw_forum] pw2casino.x

2009-04-29 Thread 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

[Pw_forum] pw2casino.x

2009-04-29 Thread mohaddeseh 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 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.a

[Pw_forum] relax with casino pseudopotential

2009-04-23 Thread mohaddeseh abbasnejad
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

[Pw_forum] relax with casino pseudopotential

2009-04-23 Thread mohaddeseh abbasnejad
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

[Pw_forum] relax with casino pseudopotential

2009-04-23 Thread mohaddeseh abbasnejad
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: > >

[Pw_forum] relax with casino pseudopotential

2009-04-23 Thread mohaddeseh abbasnejad
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

[Pw_forum] relax with casino pseudopotential

2009-04-22 Thread mohaddeseh abbasnejad
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 -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_f

[Pw_forum] vc-relax

2009-02-17 Thread mohaddeseh abbasnejad
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

[Pw_forum] pw2casino.x

2009-02-09 Thread mohaddeseh abbasnejad
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

[Pw_forum] pw2casino.x

2009-02-09 Thread mohaddeseh abbasnejad
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

[Pw_forum] relaxation

2009-02-08 Thread mohaddeseh abbasnejad
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

[Pw_forum] scf calculation

2009-02-07 Thread mohaddeseh abbasnejad
-- 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:

[Pw_forum] how to convert pseudopotential

2009-02-03 Thread mohaddeseh abbasnejad
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

[Pw_forum] pseudopotential

2009-02-03 Thread mohaddeseh abbasnejad
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

[Pw_forum] converting pseudopotential

2009-02-02 Thread mohaddeseh abbasnejad
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

[Pw_forum] pw2casino

2008-12-16 Thread mohaddeseh abbasnejad
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