[Pw_forum] No Subject

http://www.tsv-jahn-calden.de/dznzjkr/bgrfjugjxbi?eljcgrttkmurdki -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130319/24ac9b3d/attachment.html

[Pw_forum] hse performance

coupling between localized and itinerant and the band ordering remain unclear. Can anyone introduce me suitable papers which compare the band structure of ?solids obtained by HSE and the results of experiments like ARPES and so one. With the Bests ? Ali Kazempour Fritz-Haber-Institut

[Pw_forum] (no subject)

Dear Peyman In? CVS version you find some examples about? GW approximation with perturbative approach.?Could you tell me what do? you want? Further there are any codes in relation with esspresso?that do GW like Sax and yambo. Best ?Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413

[Pw_forum] HSE

Dear All The implemented version of HSE hybrid functional? in cvs version is from HSE03 or HSE06? Thanks a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de D

[Pw_forum] vc-relax-temperature

Dear all what does T indicate in vc-relax output?? It isn't the temperature that calculation has been done in, is it? Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou a

[Pw_forum] band structure to dos

on is nedeed? ? Best regards Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] GWW with occupied states only

Dear All Does anyone know that recent version of GWW that works with just occupied state is implemented now or not? Thanks a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at

[Pw_forum] LDA+U character

while filled state is?pushing down. what does it mean??is it rational? thanks a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German --- On Sun, 7/4/10, Matteo Cococcioni

[Pw_forum] LDA+U character

in conduction band (with d-character) Thanks a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German -- next

[Pw_forum] elestic constant for Hexagonal

reffernce about how to connect the elestic constant of Hexagonal to phonon frequency? Thanks a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de D-14 195

[Pw_forum] GWW for metal

Dear Stefano Thanks for reply. I have another question: In GW calculation the number of empty states is important, But as I found in GWW It is independent of empty states Unlike SAX( that the nbnd is 4*valence band)? Am I right? Thanks Ali Kazempour Fritz-Haber-Institut fax

[Pw_forum] GWW for metal

Dear all Can GWW be used for obtaining? QP spectra in metals or unpaired states? Thanks a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin

[Pw_forum] error in gamma

Dear Paolo Thank you for reply. I didn't say that when I use 1 node each have 32 cores , I don't have any problem with run of pw1.in and pw2.in wiith nbnd=1024. But once I increase? the number of proccessors to 32 node each have 32 core this error happen. Best regards Ali

[Pw_forum] Hse & PBE0

Dear all In general which hybrid functional (Hse or Pbe0) is faster? thanks Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German

[Pw_forum] source of error

Dear Linh Could you explain what can I do to remove this error related to frequency? Do you have any experience with GWW? Can I send My script to you to check which part is wrong? I appreciate if you? help and guide ?me . thanks? a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701

[Pw_forum] source of error

file %% Where can i find the?reason of such error(in which f90 program)? ? ? thanks a lot ? ? ? Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6 e-mail: kazempou at

[Pw_forum] source of error

file %% Where can i find the?reason of such error(in which f90 program)? ? ? thanks a lot ? ? ? Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6 e-mail: kazempou at

[Pw_forum] example15

pretty diagram?Could anyone give me any example? thanks a lot Ali Kazempour, Isfahan University of technology Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German -- next

[Pw_forum] pbe0-lattice parameter

Dear All I want to switch from PBE calculation to PBE0 functional . I don't know in addition to optimization of NQs , should I reoptimaize all of the parameter like number of kpoints, and ecut and the lattice parameter or the perviuos values is enough? thanks a lot Ali Kazempour

[Pw_forum] pbe0 problem

Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German - Forwarded Message From: ali kazempour To: pw Sent: Tue, December 22

[Pw_forum] pbe0 problem

6.0629 6.5874 7.1698 7.2399 7.5577 8.4242 8.4760 9.0196 0.892062058076385500 0.892062058076385500 EXX divergence ( 2)=-108.3050 0.4000 exx_div : 0.01s CPU ! EXXALFA SET TO 0.25 thanks a lot Ali Kazempour Fritz-Haber-Institut f

[Pw_forum] pbe0 problem

6.0629 6.5874 7.1698 7.2399 7.5577 8.4242 8.4760 9.0196 0.892062058076385500 0.892062058076385500 EXX divergence ( 2)=-108.3050 0.4000 exx_div : 0.01s CPU ! EXXALFA SET TO 0.25 thanks a lot Ali Kazempour Fritz-Haber-Institut f

[Pw_forum] EXX compile

Sorry I forgot to attach make.sys best Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German From

[Pw_forum] EXX compile

Dear Paolo I did it several time but It didn't work. I just added -DEXX to DFLAGS and make pw, But the errore remains yet. Best Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou a

[Pw_forum] EXX compile

from read_namelists : error #88 reading namelist system %% what goes wrong? thanks a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft

[Pw_forum] zn normconserving with 3s and 3p

Dear all Has anyone the normconserving pseudopotential for Zn that include 3s and 3p as valence electrons. thanks a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi

[Pw_forum] short range coulomb interaction

identify the the interaction of charge and compensating backgroun(the short range part)? thanks a lot Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin

[Pw_forum] Fw: short range potential

Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German - Forwarded Message From: ali kazempour To: pw Sent: Tue, December 1

[Pw_forum] short range potential

Hi All If I have a charge in unit cell, Is it possible to separate the interaction contribution of this charge within unit cell (short range) and the interaction contribution with other cells(long range)? If yes, How? thanks a lot Ali Kazempour Fritz-Haber-Institut fax

[Pw_forum] el-ph for vacancy

used for semiconductor ? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed

[Pw_forum] GWW-problem

Dear Paolo I determine the range that include Valence and conduction but after doing GW calculation I dont see the conduction band in Dos. thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391

[Pw_forum] elctron-phonon

elp me how can I use el-ph calculation to improve the levels? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part

[Pw_forum] GWW-problem

win%l_wing_epsilon=.true. / &inputpp outdir='/p5/batch/kazempou/' prefix='tio2' lgww=.true. Emin=-30.0, Emax=20.0, DeltaE=0.05, ngauss=0, degauss=0.015 / thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, I

[Pw_forum] Fw: defect

Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 - Forwarded Message From: ali kazempour To: pw Sent: Friday, October 2, 2009 1:21:07 PM Subject: defect

[Pw_forum] defect

Hi Does anyone knows how to determine the symmetry of the defect state introduced in gap or how to join the the relaxation of atoms around the defect by the changing point group? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran

[Pw_forum] defect symmetry

Hi Does anyone knows how to determine the symmetry of the defect state introduced in gap or how to join the the relaxation of atoms around the defect by the changing point group? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran

[Pw_forum] symmetry of defect state

Hi Does anyone knows how to determine the symmetry of the defect state introduced in gap or how to join the the relaxation of atoms around the defect by the changing point group? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran

[Pw_forum] Fw: isolated atom

IC_SPECIES O 16 o.optgga1.fhi.UPF ATOMIC_POSITIONS crystal O 0.5 0.5 0.5 K_POINTS gamma would you tell me where did I do mistake? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel

[Pw_forum] Fw: isolated atom

Dear Stefano But esspresso don't allow fixed occupation for spin-polarized thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391

[Pw_forum] Fw: isolated atom

Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 - Forwarded Message From: ali kazempour To: pw Sent: Wednesday, September 23, 2009 2:03:36 PM Subject

[Pw_forum] isolated atom

Hi I want to get binding energy of O2 mulecule .For this I need the correct value for isolated atom energy. But when I change(reduce) the smearing ,the value of energy increase. So I DONT know which smearing should I use? the larger or the smaller? thanks Ali Kazempour Physics department

[Pw_forum] write occupancy

Hi How do we can force the code to print the occupancy in simple scf run? I know partial dos calculation , but I don't know wheather another way also exist or not? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 31

[Pw_forum] Fw: defect formation energy

Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 --- On Fri, 9/18/09, ali kazempour wrote: From: ali kazempour Subject: defect formation energy To: forum at

[Pw_forum] GWW-band

gy 48 -0.274223174645249645 X energy 49 -0.203773634312640867 X energy 50 -0.201021532629956590 and it seems to be converged. so what is the problem that I get very wide gap(about 10 eV)? I attach my script for this material. Please say how can I do that? thanks a lot Ali Kazempour Physics department, Is

[Pw_forum] error-GWW

# 2 file /p5/batch/kazempou/tio2.save not found waht is the reason? thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next

[Pw_forum] GWW

Gamma point or we can use from a regular mesh? and the total energy after doing scf is total energy of the system with the G0W0 correction? Another question: how do you set the value of n_gauss=79? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan

[Pw_forum] GWW

Dear all ?In example02 of GWW part in cvs versions, at the end the file bands.dat will be generated. If we want to plot GW density of state How can I do that? Is it enough to run projecwfc.x or we have to again run scf and nscf?if yes, whether by gamma point or a path in nscf? thanks a lot Ali

[Pw_forum] shift kpoint

gamma point as one of the sampling points). does it mean that symmetry reduces this set to a set of points in the irreducible part of BZ? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391

[Pw_forum] force

??? -92.07? 0.00? 0.00 ?? 0.0003? -0.00062585?? 0.? 0.00??? -92.07? 0.00 ?? 0.?? 0.? -0.00059589? 0.00? 0.00??? -87.66 thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98

[Pw_forum] vc-relax or relax

Dear All I make 72 atom supercell to study the effect of vacancy on defect formation energy. If I remove one atom do I run vc-relax or relax calculation only? I mean is this concentratio(1/72=0.013) high that affect? the lattice constant also or not? thanks a lot ? Ali Kazempour Physics

[Pw_forum] point charge

introduced me some reference about screening effect around the point defect? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part

[Pw_forum] affinity

correct? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] global U

Dear users ?Is it possible to use the hubbard parametr obtained by another code (like wien2k) in espresso or not? is U a global or not? thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376

[Pw_forum] nelec modify

Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 --- On Fri, 8/7/09, ali kazempour wrote: From: ali kazempour Subject: nelec To: "pw" Date: Friday

[Pw_forum] nelec

calculation and we need to do? some correction like makov -payne or not? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part

[Pw_forum] U for Oxygen

do another switch? Would you please tell me in more details. Thank you very much for your aids Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 --- On Tue, 8/4/

[Pw_forum] add or subtract electron

o use constraints on the total atomic occupations if I want to do this. But I don't know how can I do that? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 31

[Pw_forum] add or subtract electron

compute? U(hubbard)? from U=E(dn+1) + E(dn1)-2E(dn) thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An

[Pw_forum] U for Oxygen

Dear Matteo This means that hubbard parameter for oxygen is large (grater than Ni). Is it correct or originate from another challenge? thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376

[Pw_forum] change the refeeeeeeeeence

)] and Etot[d(9)] and Etot[d(8)] for doing this ,is it enough to only change in tabd.f90 the occ_loc from 10 to 9? or should I do? additional modifications? thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98

[Pw_forum] change the refeeeeeeeeence

Dear All ?For Zn (d=10) the d orbital is fully occupied. I want to change the reference to d=9. Which parameter should be modified? If then I want to do LDA+U calculation,should I also modify the occ_loc=5 in tabd.f90 and set_hubbard.f90 thanks a lot Ali Kazempour Physics department, Isfahan

[Pw_forum] U for Oxygen

Dear Matteo Thanks for your help. In attachment there is outout file for U for NiO that I get from wiki.This file has three column. thanks Ali Kazempour Physics de 8/4/09, Matteo Cococcioni wrote: From: Matteo Cococcioni Subject: Re: [Pw_forum] U for Oxygen To: "PWSCF Forum" Dat

[Pw_forum] U for Oxygen

point or we have to choose a fine mesh? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 --- On Sun, 8/2/09, Matteo Cococcioni wrote: From: Matteo

[Pw_forum] occupation

, it is nonmagnetic. How can I define the differnet type? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 --- On Thu, 7/30/09, Matteo Cococcioni wrote

[Pw_forum] u-atom

Dear all Basically Is it possible to compute hubbard parameter for isolated transition metal atoms like Mn, Fe, .. by linear response? method?How ? Thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax

[Pw_forum] occupation

Dear all

[Pw_forum] GGA+U

Dear all

[Pw_forum] LDA+U isolated atom

= 1.d-12 ?/ CELL_PARAMETERS 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 ATOMIC_SPECIES Ti?? 47? ti.optgga2.fhi.UPF ATOMIC_POSITIONS {crystal} Ti 0.5 0.5 0.5 K_POINTS {gamma} EOF /home/kazempou/Desktop/espresso-4.0.5/bin/pw.x < Ti.scf.in > Ti.pert_$a.out done thanks? a lot Ali Kazempour Physics

[Pw_forum] LDA+U

U or both are same? thanks? a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed

[Pw_forum] ZnO

/ Thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] xmgrace

Dear users I calculate the band structure for wurtzite ZnO. Then I plot by plotbands.x , but the ps format has good shape and the bands that were plot by xmgrace have some inapprprate vertical line and is not similar to the ps format. I attach related file Thanks Ali Kazempour Physics

[Pw_forum] opiu

Dear Paolo I use ncpp2upf in espresso-4.0.5 but this is the error : # from read_ncpp:error # 1 pseudo file is empty or wrong # Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel

[Pw_forum] opium

Dear all Is it possible to convert the opium pseudopotential ti UPF? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part

[Pw_forum] norm conserving

convergency or not? thanks? a lot? Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL

[Pw_forum] norm conserving

convergency or not? thanks? a lot? Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL

[Pw_forum] semicore

Dear Lorenzo I want normconserving pseudopotential for Zn, Ti, (including semicore) and O , since i want to perform GW approximation by sax code that need norm conserving pseudopotentials? in FHI format or espresso ? thanks a lot Ali Kazempour Physics department, Isfahan University of

[Pw_forum] semicore

Dear All I want to make ncpp for Ti by fhi2upf and I make enter semicore electron . How can I do this? thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375

[Pw_forum] binding energy

Dear all ?I have one question : I don,t know how LDA underestimate the binding energy of 3d state in ZnO that give rise to overestimation of hybridization with p orbitals. Does it means that? (like most cases) LDA? gives stronger bond between Zn and O atom. Thanks? alot Ali Kazempour Physics

[Pw_forum] tetragonal

ev.x . Which option do I use in first question :Sc or hex? Thanks? a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part

[Pw_forum] GW

Dear all ?I want to use GW approximation . Which code is compatible with espresso? thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next

[Pw_forum] vc-relax

optimize the value of u that is ideally equal to 3/8? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML

[Pw_forum] U

: Do I Optimize the lattice constant After obtaining U from above procedure or not? Does above method works for any bulk material that have d orbital? Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376

[Pw_forum] single and triplet states

defect -induced level . How can I understand that this level is singlet or triplet? Also, how can I find the relation between number of dangling bonds around the defects and splitting of the states? Thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan

[Pw_forum] single and triplet states

defect -induced level . How can I understand that this level is singlet or triplet? Also, how can I find the relation between number of dangling bonds around the defects and splitting of the states? Thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan

[Pw_forum] vc-relax

Dear all I want to study defect in TiO2. For a supercell with 2*2*3(72 atoms) size , Do I relax the atomic position and lattice parameter simultaneously (vc relax)or not?what about bigger supercell? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan

[Pw_forum] charhe simulation

case we have charge -charge interaction . What is the differences between two case? Thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375