[Pw_forum] dvscf for dielectric response
For phonon calculations, one can ask for the 'dvscf' file containing the change in self-consistent potential for each mode to be written. Can the corresponding quantity be written for dielectric response? I have not been able to see a way to do this currently implemented. David Strubbe UC Berkeley -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2030/8b96ebaa/attachment.htm
[Pw_forum] pseudopotential
To QE developers,
I am now trying to simulate some XAS spectrum. In order to take into
account the electron-hole interaction, I need to generate a pseudo
potential which has a hole in the 1s state of O. I am wondering whether
such a special psp of O is equivalent to a psp of F with reference
configuration 1s^{1}2s^{2}2p^{5} i.e. +1 configuration but with one
electron missing in the 1s state? Is that the way to generate such a
special O psp?
Thank you very much.
Hanghui Chen
Department of Physics
Yale University
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[Pw_forum] DC & BEC
Dear Suza It seems like BaTiO3 is not a simple cubic structure, so you should
not choose ibrav=1. Chengyang - Original Message -
> From: "Suza W"
> To: "PWSCF Forum"
> Sent: Wednesday, November 30, 2011 3:32:15 PM
> Subject: [Pw_forum] DC & BEC
> Dear All,
> Being an epitome of ferroelectric, BaTiO3 has extensively been
> studied using PWSCF. However,? unfortunately, with several
> standard available USPP, I encounter? following unphysical? results :?
> ???
> Dielectric constant in cartesian axis
> ? (-8142842.391767483?? 0.0?? 0.0 )
> ? (?? 0.0-8142842.391767481?? 0.0 )
> ? (?? 0.0?? 0.0-8142842.391767476 )
> ? Effective charges (d Force / dE) in cartesian axis
> ?? atom? 1?? Ba
> ? Ex? (??? -1136.43937??? 0.0??? 0.0 )
> ? Ey? (??? 0.0??? -1136.43937??? 0.0 )
> ? Ez? (??? 0.0??? 0.0??? -1136.43937 )
> ?? atom? 2?? Ti
> ? Ex? (??? -1874.03151??? 0.0??? 0.0 )
> ? Ey? (??? 0.0??? -1874.03151??? 0.0 )
> ? Ez? (??? 0.0??? 0.0??? -1874.03151 )
> ?? atom? 3?? O?
> ? Ex? (? 931.42284??? 0.0??? 0.0 )
> ? Ey? (??? 0.0 1067.39482??? 0.0 )
> ? Ez? (??? 0.0??? 0.0 1067.39482 )
> ?? atom? 4?? O?
> ? Ex? ( 1067.39482??? 0.0??? 0.0 )
> ? Ey? (??? 0.0? 931.42284??? 0.0 )
> ? Ez? (??? 0.0??? 0.0 1067.39482 )
> ?? atom? 5?? O?
> ? Ex? ( 1067.39482??? 0.0??? 0.0 )
> ? Ey? (??? 0.0 1067.39482??? 0.0 )
> ? Ez? (??? 0.0??? 0.0? 931.42284 )
> Any suggestion for correcting these errors will be highly
> appreciated.?
> Here goes the input file which renders such a blunder.?
> ?&system
> ??? ibrav =? 1,
> ??? celldm(1) = 7.5589,
> ??? nat = 5,
> ??? ntyp=3,
> ??? ecutwfc = 30.0,
> ??? ecutrho = 240.0,
> ?/
> ?&electrons
> ??? diagonalization = 'david'
> ??? conv_thr =? 1.0d-9
> ??? mixing_beta = 0.7
> ?/
> ?&ions
> ?/
> ?&cell
> ?/
> ATOMIC_SPECIES
> ?Ba? 137.327?? Ba.pbe-nsp-van.UPF
> ?Ti?? 47.867?? Ti.pbe-sp-van_ak.UPF
> ?O??? 15.9994? O.pbe-van_ak.UPF
> ATOMIC_POSITIONS (alat)
> Ba? 0.0? 0.0? 0.0
> Ti? 0.5? 0.5? 0.5
> O? 0.0? 0.5? 0.5
> O? 0.5? 0.0? 0.5
> O? 0.5? 0.5? 0.0
> K_POINTS {automatic}
> ?8 8 8? 1 1 1
> Thanking you,
> Yours sincerely,
> Suza W
> PhD Student
> Department of Materials Science
> Bangalore
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] change in Fermi Energy with ecutoff, Vacuum and degauss
Deepak, Periodic calculations have several components of the electrostatic energy that are separately infinite, but added they cancel. Instead of dealing with infinites, they are usually eliminated in plane wave codes setting to 0 the G=0 components of the Fourier transforms. I guess that Quantum ESPRESSO satisfies this rule. A component V(G=0) is just the spatial average of V(r), meaning in practice that the electrostatic potential (the Hartree part) is adjusted to zero. The amount of vacuum volume in the supercell represents a weight for the spatial averages. If you change from 10 to 20 angstroms of vacumm width, you are doubling the weight of the vacuum part in the average. If the average were not adjusted to zero, then I would expect that the average tends softly to cero for infinite vacuum volume, and the Fermi level converge to a constant value. As the average potential is artificially shifted to zero, the Fermi level experiments the opposite shift. For more interesting details, take a look at PRB 77, 115139 (2008). Best regards Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma de Madrid 28049 Madrid, Spain Phone: +34 91 497 6706 -- Mensaje reenviado -- From: Dipak Thakur To: pw_forum at pwscf.org Date: Tue, 29 Nov 2011 22:05:00 +0530 Subject: [Pw_forum] change in Fermi Energy with ecutoff, Vacuum and degauss Hello every one. I am perplexed by change in Fermi energy with change in ecutoff, Vacuum and degauss. I have done some calculations using a set of ecutoff, Vacuum and degauss and then repeated the same for other set of ecutoff, Vacuum and degauss. I have obtained a value of -0.756 eV for Fermi energy in case where the ecutoff was 60 Ry., Vacuum was 20 A and degauss was 0.02, whereas for the second set with ecutoff of 20 Ry., Vacuum of 10 A and degauss of 0.002 the Fermi energy was 3.0097 eV. Can anyone help me which value of Fermi energy is correct and why? Please help me in understanding the what wrong am I doing? The calculations are related to graphene with Aluminium dopant (one atom of Al and 31 carbon atoms). Thanks and regards Deepak Thakur Research student Swami Ramanand Teerth Marathwada University, Nanded. -- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2030/4bf02359/attachment.htm
[Pw_forum] site-projected bandstructre
Dear all, is there a possibility to gain a "site-projected" bandstructure in QE? Assuming I have an ordered compound ABC. Is it possible to project the contribution of A,B,C to the wavefunction coefficients at a certain k-vector and energy? I want to gain informations like: the bands in this area of the Brillouin zone at this energy are mainly formed by atom sort A (B,C). I want to go definitely beyond site-projected density of states. I am thankful for every idea, bests Nicki - Nicki Frank Hinsche, Dipl. Phys. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 1.18/1.07 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525450 Tel.: ++49 345 5525462 - Fellow of the International Max Planck Re- search School-MPI for Microstructure Physics -
[Pw_forum] Phonon calculations
Dear IYAD I. AL-QASIR 1. Reduce the alpha_mix(1) by default 0.7, e.g. to 0.4. 2. If it doesn't work, open PH/phcom.f90 and change INTEGER, PARAMETER :: maxter = 100 to something larger. ***Then recompile the code***. On Wed, Nov 23, 2011 at 7:39 PM, IYAD AL-QASIR wrote: > Hello, > I am trying to calculate the phonon dispersion relations and phonon > density of states of UO2. > Please find the attached filesUO2.scf.in and UO2.ph.in > > The calculations assume GGA and include spin-polarized effects. > > There are 6 representations and nine modes. The problem I have is: When I > run the input file UO2.ph.in, *the scf calculation* for the the second > representation of the second mode for q (-0.167 0.167 -0.167) > * is not converge.* > > Notes: > 1- My runs assume UO2 is metallic, in fact UO2 is insulator with band gap > of 2eV.( However, when I do the calculations using the VASP code I got very > good result only by including the polarization effects) > 2- In order to account for the band gap, one should implement the Hubbard > term (LDA/GGA+U) > 3- I tried different occupations (smearing, tetrahedra) > 4- I tried different starting_magnetization= 0.5, 1.0 > 5- I treid different mixing_betas (0.7, 0.35 ) > 5- the lattice parameter a= 10.285, is based on optimizing the structure > and including spin-polarization effects. > > > Any adivce to overcome this problem is highly welcomed. > > Kindest Regards, > __ > aIYAD I. AL-QASIR, PhD > Research Associate > > Department of Nuclear Engineering > North Carolina State University > Campus Box 7909 > 2500 Stinson Dr. > Raleigh, NC 27695-7909 > > > > -- > ___ > IYAD I. AL-QASIR, PhD > Research Associate > > Department of Nuclear Engineering > North Carolina State University > Campus Box 7909 > 2500 Stinson Dr. > Raleigh, NC 27695-7909 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- == Seyed Mojtaba Rezaei Sani Computational Materials Science Research Lab Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel lab: +98 311 391 3731 Group page: http://cmsgroup.iut.ac.ir/ s.rezaeisani at ph.iut.ac.ir === -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2030/31fcd4ce/attachment.htm
[Pw_forum] dynmat.x - segmentation fault error
Dear QE users, I get the following error while trying to diagonalize the dynamic matrix for the 186 atomic system. " Reading Dynamical Matrix from file matdyn ...Force constants read ...epsilon and Z* read Segmentation fault " Below you can find the dynmat file and the input for dynmat.x. http://www.sendspace.com/file/pd9w9u Any ideas? I would appreciate if one could check the file on his machine. Thank you in advance, Casper Kacper Dru?bicki, Faculty of Chemistry, Department of Chemical Physics, Jagiellonian University, Ingardena Street 3, 30-060 Krak?w, Poland phone: +48 12 6632265
[Pw_forum] DC & BEC
Dear All,
Being an epitome of ferroelectric, BaTiO3 has extensively been
studied using PWSCF. However, unfortunately, with several
standard available USPP, I encounter following unphysical results :
Dielectric constant in cartesian axis
(-8142842.391767483 0.0 0.0 )
( 0.0-8142842.391767481 0.0 )
( 0.0 0.0-8142842.391767476 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Ba
Ex (-1136.439370.00.0 )
Ey (0.0-1136.439370.0 )
Ez (0.00.0-1136.43937 )
atom 2 Ti
Ex (-1874.031510.00.0 )
Ey (0.0-1874.031510.0 )
Ez (0.00.0-1874.03151 )
atom 3 O
Ex ( 931.422840.00.0 )
Ey (0.0 1067.394820.0 )
Ez (0.00.0 1067.39482 )
atom 4 O
Ex ( 1067.394820.00.0 )
Ey (0.0 931.422840.0 )
Ez (0.00.0 1067.39482 )
atom 5 O
Ex ( 1067.394820.00.0 )
Ey (0.0 1067.394820.0 )
Ez (0.00.0 931.42284 )
Any suggestion for correcting these errors will be highly appreciated.
Here goes the input file which renders such a blunder.
&system
ibrav = 1,
celldm(1) = 7.5589,
nat = 5,
ntyp=3,
ecutwfc = 30.0,
ecutrho = 240.0,
/
&electrons
diagonalization = 'david'
conv_thr = 1.0d-9
mixing_beta = 0.7
/
&ions
/
&cell
/
ATOMIC_SPECIES
Ba 137.327 Ba.pbe-nsp-van.UPF
Ti 47.867 Ti.pbe-sp-van_ak.UPF
O15.9994 O.pbe-van_ak.UPF
ATOMIC_POSITIONS (alat)
Ba 0.0 0.0 0.0
Ti 0.5 0.5 0.5
O 0.0 0.5 0.5
O 0.5 0.0 0.5
O 0.5 0.5 0.0
K_POINTS {automatic}
8 8 8 1 1 1
Thanking you,
Yours sincerely,
Suza W
PhD Student
Department of Materials Science
Bangalore
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[Pw_forum] PWgui Locate Error
Using a freshly installed PWgui-4.3, either "standalone" or "source," trying
to open any pw.x input file, either from the example folder or elsewhere
gives the following error message. All other input types (ph.x, pp.x, etc.)
load just fine. BTW, this error was reported on an ubuntu forum here
http://old.nabble.com/PWgui-td32021638.html several months ago.
As far as I can tell, all my tcl/tk libs are current.
*
ERROR: failed to locate object from identifier path_inter_nimages
ERROR: failed to locate object from identifier path_inter_nimages
while executing
"error $::tclu::error(errMsg) $::tclu::error(info) $::tclu::error(code)"
("uplevel" body line 2)
invoked from within
"uplevel 1 {
error $::tclu::error(errMsg) $::tclu::error(info)
$::tclu::error(code)
}"
(procedure "::tclu::ERROR" line 20)
invoked from within
"::tclu::ERROR "failed to locate object from identifier $varIdent""
(object "::guib::PWmoduleObj12" method
"::guib::moduleObj::valueToTextvalue" body line 11)
invoked from within
"valueToTextvalue $ident $value"
(object "::guib::PWmoduleObj12" method "::guib::moduleObj::varset" body
line 4)
invoked from within
"$moduleObj varset path_inter_nimages -value $ni"
(procedure "::pwscf::pwReadFilter" line 59)
invoked from within
"$readFilter $this $fileChannel"
(object "::guib::PWmoduleObj12" method "::guib::moduleObj::readFile"
body line 8)
invoked from within
"::guib::PWmoduleObj12 readFile file11"
(in namespace eval "::guib" script line 1)
invoked from within
"namespace eval ::guib [list $obj readFile $fileChannel]"
(object "::gUI0" method "::guib::GUI::_openInput" body line 27)
invoked from within
"::gUI0 _openInput pw PW.X
/home/pmpgrant/Downloads/pwgui-4.3/espresso-4.3/PWgui-4.3/modules/pw/pw.tcl"
(in namespace inscope "::guib::GUI" script line 1)
invoked from within
"namespace inscope ::guib::GUI {::gUI0 _openInput pw PW.X
/home/pmpgrant/Downloads/pwgui-4.3/espresso-4.3/PWgui-4.3/modules/pw/pw.tcl}
"
invoked from within
".gui0.shellchildsite.menubar.menubar.file.menu.openinp invoke active"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke active]"
(procedure "tk::MenuInvoke" line 50)
invoked from within
"tk::MenuInvoke .gui0.shellchildsite.menubar.menubar.file.menu.openinp 1"
(command bound to event)
Paul Grant
W2AGZ Technologies
JPL/Cal Tech
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[Pw_forum] site-projected bandstructre
Dear Nicki,
Please check 'projwfc.x', option
var kresolveddos -type LOGICAL {
default { .false. }
info {
if .true. the k-resolved DOS is computed: not summed over
all k-points but written as a function of the k-point index.
In this case all k-point weights are set to unity
}
}
Hopefully this helps.
Greetings from Nov? Hrady / Czech Republic,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Physikalisch-Chemisches Institut der Universitaet Zuerich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Wed, 30 Nov 2011, Nicki Frank Hinsche wrote:
> Dear all,
>
> is there a possibility to gain a "site-projected" bandstructure in QE?
> Assuming I have an ordered compound ABC.
> Is it possible to project the contribution of A,B,C to the
> wavefunction coefficients at a certain k-vector and energy?
> I want to gain informations like: the bands in this area of the
> Brillouin zone at this energy are mainly formed by
> atom sort A (B,C). I want to go definitely beyond site-projected
> density of states.
>
> I am thankful for every idea,
>
> bests Nicki
>
> -
> Nicki Frank Hinsche, Dipl. Phys.
> Institute of physics - Theoretical physics,
> Martin-Luther-University Halle-Wittenberg,
> Von-Seckendorff-Platz 1, Room 1.18/1.07
> D-06120 Halle/Saale, Germany
> Tel.: ++49 345 5525450
> Tel.: ++49 345 5525462
> -
> Fellow of the International Max Planck Re-
> search School-MPI for Microstructure Physics
> -
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
