st users@lists.quantum-espresso.org
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_
6
> Via Cintia, I-80126, Napoli, Italy
>
> e-mail: giovanni.cant...@spin.cnr.it giovanni.cant...@spin.cnr.it>
> gcant...@gmail.com<mailto:gcant...@gmail.com>
> Phone: +39 081 676910
> Skype contact: giocan74
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u/quantum-espresso
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Andrea Dal
DO j=1,3
> | 2
> 117 | CALL voigt_index(i,j,ij,.TRUE.)
> |1
> Error: Variable ‘j’ at (1) not definable inside loop beginning at (2)
> as
> INTENT(INOUT) argument to subroutine ‘voigt
ne by
> one?
> Any kind of help is appreciated.
>
> Thanks and regards.
> ___
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I am still using the start_q, last_q, start_irr and last_irr technique
(from GRID example) to calculate the phonon dispersion in graphene.
Everything is ok until I run ph.x for the first q (q=1 the Gamma
point). The input is:
Phonon dispersion for monolayer graphene
&inputph
tr2_ph=
Quoting xirainbow :
> Dear Eyvaz lsaev:
>
>> The only doubt is that in the case band structure calculations turning on
> the lsym=.true. option
>> band.f90 calls sym_band.f90 which reads eigenfunctions and makes intensive
> symmerty >calculations.
> Including lsym=true makes certain additional cal
Andrea
> Pt 3.20400 2.77500 -0.0 1 1 1
>
>
> --
> ==
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Beirut 2/4
rs about MLWFs and NEGF techniques used in WanT package.
> I tried to dig out the Doc for PWCOND , but failed . Would you please
> give me some hints and help ?
>
> Regards,
>
> Hai-Ping
--
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Beirut 2/4
ng wavefunctions.
> Sahu
>
>
> four 5d states--> why there are four of these?
>
>
two values of j and two energies for each j.
>
> On Thu, 13 Apr 2006, Andrea Dal Corso wrote:
>
> > Yes the SO term is only in the pseudo-potential but valence states
>
confused.
> Do you have any suggestions?
>
>
> Thank you in advance,
> Dmitry Korotin.
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34014 Trieste (Italy) e-mail: dalcorso at sissa.it
On Fri, 2011-10-07 at 16:33 +0200, Stefano Baroni wrote:
> Dear Hasan,
>
>
> > Actually, being R (or IR) active of acoustic modes arouses
> > suspicion about calculation.
>
>
> I do not know how the IR/Raman character of lattice vibrations is
> assigned in
le, can they be easily
> generated with the ld.x
> package developed by the group of Prof. Andrea Dal Corso or with other free
> tools?
>
> I would like to thank you for any kind of contructive feedback.
>
> Best regards,
> Janos Kiss.
>
>
>
methfessel-paxton',
>degauss=0.05
> /
>
> &electrons
> conv_thr = 1.0d-10
> !diagonalization = 'cg'
> !mixing_mode = 'local-TF'
> mixing_beta = 0.3d0
> /
>
> ATOMIC_SPECIES
> Al 26.98 Al.vbc.UPF
> ATOMIC_POSITIONS
> Al 0.00 0.00 0.00
> K_POINTS {automatic}
> 8 8 8 0 0 0
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Andrea Dal CorsoTel. 0039-040-3787428
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
On Thu, 2012-10-11 at 22:14 +0530, Bramha Pandey wrote:
> Dear all
> i want to use the 'Ga.rel-pbe-dn-kjpaw.UPF' and
> 'As.rel-pbe-n-kjpaw.UPF' for the ZB-GaAs syatem.
> It is giving the following error:::
> I am using espresso-5.0.1 in serial version with ubuntu-12.04.
>
> Error in routine
Unfortunately this example has not been updated with a change in pw.x.
Please set:
startingwfc='atomic'
The svn version is already updated.
HTH,
Andrea
On Tue, 2012-10-16 at 19:26 -0400, David Strubbe wrote:
> Dear QE developers,
>
> I would like to point out a few problems in the exampl
blem yet? Is there any solution or
> anything
> I have overlooked?
>
> Thanks in advance,
> Silvia
>
>
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Andrea Dal CorsoTel. 0039-040-3787428
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
It is a problem of your input CELL_PARAMETERS. The routine that
recognizes the point group needs a few more digits in sqrt(3)/3 and
sqrt(3)/6. The following CELL_PARAMETERS seem to work.
0.288675134 0.50 2.3175183
0.288675134 -0.50 2.3175183
-0.577350268 0.00 2.3175183
H
it needs
>
> PG
>
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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>
tors.f90:101:9010 format(5x,'omega(',i2,')
> =',f15.6,' [THz] =',f15.6,' [cm-1]')
>
>
> David Strubbe
> MIT
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Andrea Dal CorsoTel. 0039-040-3787428
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
eaningful?
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
you,
> J. Wohlwend
>
> Universal Technology Corporation
>
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.org/mailman/listinfo/pw_forum
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Andrea Dal CorsoTel. 0039-040-3787428
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
adapt it to your cases.
HTH,
Andrea
> We would really appreciate any comments or ideas on how to avoid the overhead
> from the band structure calculations in the above scenario.
>
> Best wishes,
> Antti Karttunen
>
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Andrea Dal CorsoTel. 0039-040-3787428
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
ll just use the above trick.
>
OK, I will see if I can do something for this problem.
Andrea
> Best wishes,
> Antti
>
> --
> Dr. Antti Karttunen
> Department of Chemistry
> University of Jyv?skyl?, Finland
> Tel: +358-50-3473475
> WWW: http://www.iki.fi/ankarttu
>
o use them when you work with many
CPUs that share the same disk.
Andrea
> Best wishes,
> Antti
>
> --
> Dr. Antti Karttunen
> Department of Chemistry
> University of Jyv?skyl?, Finland
> Tel: +358-50-3473475
> WWW: http://www.iki.fi/ankarttu
>
> -Original Me
there are better ways to do this, but it seems to work.
Best wishes,
Andrea
> Best wishes,
> Antti
>
> --
> Dr. Antti Karttunen
> Department of Chemistry
> University of Jyv?skyl?, Finland
> Tel: +358-50-3473475
> WWW: http://www.iki.fi/ankarttu
>
>
> -O
textbooks as well as some documents spread
> on the internet and of course the input files provided in the
> pslibrary project. But this PBE USPP for molybdenum made me a little
> bit confused. I tested both in a MoS2 unit cell with PBE-D and the
> cell volume as well as th
oncolinear calculations that
> are implemented in
> Quantum Espresso are the ones described by Andrea Dal Corso in
> PRB 82,
> 075116 (2010),
> section II on Relativistic Spin-Density Functional Theory.
>
> In particular, wh
Dr. Julen Larrucea
> Postdoctoral researcher,
> BCCMS, HMI Group, University of Bremen
> Phone: +49 421 218 64582
> Fax: +49 421 218 64599
> http://www.larrucea.eu
> ___
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> http://pwscf
atom?
>
>
> Thanks in advance
>
>
> Julen
>
>
>
>
>
> On Wed, Sep 25, 2013 at 2:31 PM, Andrea Dal Corso
> wrote:
> constrained_magnetization='total'
>
> allows you to f
6602540-0.500 0.00
> 0.866025400.5000 0.00
> 0.0. 25.71450
>
>
>
>
>
>
> -----
> Nicki Frank Hinsche, Dr. rer. nat.
> Institute of physics - Theoretical physics,
> Martin-Luther-University Halle-Wittenberg,
> Von-Seckendorff-Platz 1, R
0.86602540-0.500 0.00
> 0.866025400.5000 0.00
> 0.0. 25.71450
>
>
>
>
>
>
> -----
> Nicki Frank Hinsche, Dr. rer. nat.
> Institute of physics - Theoretical physics,
> Martin-Luther-University Halle
ept. of Materials Science & Engineering
> Northwestern University
> 2220 Campus Dr, Cook Hall 2032
> Evanston, Illinois 60208-3108, U.S.A
> Office: Cook Hall 2021
> ___________
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> h
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>
>
>
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
understand?
>
> Best wishes
>
> Fatih
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> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> > With Best Regards,
> >
> >
> > Dr. Sanjeev Kumar Gupta
> > Fulbright Post-Doctoral Scholar
> > Dept. of Physics
> > Michigan Technological University
> > 1400 Townsend Drive, Houghton
> > MI 49931, USA
> >
> >
> > ___
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
my best wishes,
>
> Mutlu.
>
> --
> PhD. Mutlu ?OLAKO?ULLARI
> Trakya ?niversitesi
> Fen Fak?ltesi
> Fizik B?l?m?
> ___________
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t; *
> *Muthu.V Madurai Kamaraj Universit**y*
>
> *
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
I would start checking convergence with respect to tr2_ph.
HTH,
Andrea
On Mon, 2014-08-25 at 07:25 +0200, Vincenzo Verdolino wrote:
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produced by ph.x are in .xml format. In this case
! fildyn is the same as in the phonon code+the .xml
! extension.
q2r reads the .xml files. You have only to add the .xml extension in the
input fildyn name.
HTH,
Andrea
--
Andrea Dal Corso
running the 2x3x2 calculation on just one image
> works just fine. I just would like to speed up the calculation using the
> image method.
>
> Thanks for your help,
> Florian
>
> --
> PhD candidate
> UC Berkeley/LBNL
> _
s well with the dipole
> correction ?
> I'm thirsty for your reply. Thanks!
>
> Best regards
>
> Xinming
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>
>
> I will appreciate you to help me to understand the meaning of them.
>
> Thanks in advance !
>
> P. Ayria
> PhD. student of Tohoku university
>
> _______
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ing list
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> >
> ___
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listin
forum
>
>
> Dr. Gabriele Sclauzero
> Materials Theory (D_MATL)
> ETH Zurich, HIT G 43.2
> Wolfgang-Pauli-Str. 27
> 8093 Zürich, Switzerland
>
> Phone +41 44 633 94 10
> Fax +41 44 633 14 59
> gabriele.sclauz...@mat.ethz.ch
> www.theory.mat.ethz.ch/
) 0.191(2) 0.162(2) 1. 0
> Ga2 Ga3+ 8 f 0.145(1) 0.438(1) 0.339(2) 1. 0
> Se1 Se2- 4 e 0. 0.054(2) 0.250 1. 0
> Se2 Se2- 4 e 0. 0.574(1) 0.250 1. 0
> Se3 Se2- 8 f 0.207(1) 0.062(1) 0.071(2) 1. 0
> Se4 Se2- 8 f 0.262(1) 0.310(1) 0.252(
_
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I-34136 Trieste (Italy) e-mail: dal
hone +39-0432-558216, fax +39-0432-558222
> >
> > ___
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> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> ___
> Pw_fo
_
> > > Pw_forum mailing list
> > > Pw_forum@pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum
> > >
> > >
> > > ___
> > > Pw_forum mailing list
> > > Pw_for
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I-34136 Trieste (Italy) e-mail: dalco...@sissa.it
_
edure
> is correct.
> On a small crystal was working, but on a bigger crystal gave error.
> Either the procedure is not completely correct or I have to start to look
> for a problem in the RAM...
>
> Thank you,
>
> Carlo
>
>
ions
>upscale=50.0
> /
> &cell
> /
> ATOMIC_SPECIES
> Fe 55.845 Fe.rel-pbe-spn-kjpaw_psl.0.2.1.UPF
> S 32.066 S.rel-pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS crystal
> Fe 0.0 0.0 0.0
> Fe 0.5 0.5 0.0
> Fe 0.5 0.0 0.5
> Fe 0.0 0.5 0.5
> S 0.389 0.389 0.3
; >
> > --
>
>
> Prof. Carlo Nervi carlo.ne...@unito.it Tel:+39 0116707507/8
> Fax: +39 0116707855 - Dipartimento di Chimica, via
> P. Giuria 7, 10125 Torino, Italy.http://lem.ch.unito.it/
> ___
ito.it Tel:+39 0116707507/8
> Fax: +39 0116707855 - Dipartimento di Chimica, via
> P. Giuria 7, 10125 Torino, Italy.http://lem.ch.unito.it/
> ___
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> Pw_
ou in advance for reading and help!
> Mostafa Youssef
> MIT
>
>
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>
>
>
> "The job of a scientist is to generate wrong ideas as fast as possible."
>
> -- Murray Gell-Mann
>
>
>
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>
her
> information I can send please let me know.
>
>
> Thank you very much for you help,
> Gabriel Greene-Diniz,
> Electronics Theory Group,
> Tyndall National Institute,
> Cork, Ireland.
> https://www.tyndall.ie/content/electronics-theory
>
>
>
>
>
>
&g
nk you
>
>
>
> *-*
>
> *Muthu V *
>
>
>
>
>
> *Madurai Kamaraj University Madurai Tamil
> NaduIndia---------*
> ___
> Pw_forum maili
rsion would show a jump at
gamma and the interpolation would not work.
HTH,
Andrea
>
> Best,
>
> Samuel Ponce,
> Department of Materials, University of Oxford
> ___________
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; 5.1 QE version
>
> intel based cluster 16 cores per node. QE espresso compiled with intel
> compiler.
>
>
>
> What can cause this problem?
>
>
> Thank you,
>
> German,
>
> German Samolyuk, ORNL, USA
> ___
e.,
> outdir = '$WORKDIR',
> ! max_seconds= 18,
> /&end
> 0.000 0.000 0.000
> ---
>
> It was run on 20 processors using:
>
> srun ph.x -npool 1 -
On Thu, 2015-08-06 at 14:00 +0200, Merlin Meheut wrote:
> On 05/08/2015 18:50, Andrea Dal Corso wrote:
> > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote:
> >> Dear PWSCF users,
> >>
> >> I recently discovered with great interest the possibilities to
ir='/home/argaman/tmp/tmp5110/',
> fildyn='zr.dyn',
> trans=.true.,
> ldisp=.true.,
> nq1=4, nq2=4, nq3=4
> /
>
> I got this bug on versions:
> 5.0.3, 5.1 and 5.2.0
> Thank you
> Uri Argaman
> Ben-Gurion University
> Israel
> __
> 18 18 18 0 0 0
>
> This is the phonon input:
> phonon for Zr
> &inputph
> tr2_ph=1.0d-15,
> prefix='zr',
> fildvscf='aldv',
> amass(1)=91.224,
> outdir='/home/argaman/tmp/tmp5110/',
> fildyn='zr.dyn',
t;
> K_POINTS automatic
> 9 9 9 0 0 0
>
> —ph.in—
> phonons of InAs
> &inputph
> tr2_ph = 1.0d-16,
> niter_ph = 100,
> prefix = 'InAs',
> epsil= .true.
> amass(1) = 111.818,
> amass(2) = 74.920,
> out
_
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I-34136 Trieste (Italy) e-ma
2 --> G_4
> e( 49 - 50) = -1.22583 eV 2 --> G_3
> e( 49 - 50) = -1.22583 eV 2 --> G_4
>
> **
>
> Still the Parity is missing?
> I saw some articles
On Fri, 2015-09-11 at 11:47 +0200, Andrea Dal Corso wrote:
> The group should have inversion to check the parity with respect
> inversion symmetry. You can have all the information that are in the
> character tables when you know how a wavefunction
Sorry, I meant ... when you know acc
;
>
> Thanks and regards
>
>
>
> Stephan
>
>
>
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gt; .true.,
>
>
> Best,
> Maedeh Zahedifar
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3 9PL, UK
> email: niels.wa...@manchester.ac.uk twitter: @nwalet
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; Saitama-Japan
> >
> >
> >
> > ___
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> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> --
>
> Gabriele Sclauzero, EP
Japan
> > >
> > >
> > >
> > > ___
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > ht
7.649 and 7.776. But for -k, they become 7.776 7.649.
> Apparently the ordering of bands at k and -k are not the same. So I
> guess my mistake was to compare Mx at k with Mx at -k for the same
> band numbers. Do you have any suggestion?
>
>
> Thanks,
>
&
.pbe-rrkjus.UPF
>
>
> ATOMIC_POSITIONS {crystal}
> Mn1 0.000.000.00
> Mn2 0.500.500.50
> Ca 0.250.250.25
> Ca 0.750.750.75
> O 0.750.250.75
> O 0.250.750.25
> O 0.750.750.25
> O 0.250.250.75
> O 0.25 0.750.75
> O 0.750.250.25
>
On Wed, 2011-01-19 at 10:19 +0100, S. K. S. wrote:
>
> Dear Prof. Andrea Dal Corso,
>
> Thanks a lot for your helpful reply.
>
> I have further question, what one should do if the ground state is
> Ferromagnetic (FM) INSULATOR ? Is there any way ?
>
On Wed, 2011-01-19 at 17:37 +0800, xirainbow wrote:
> Dear professor Andrea Dal Corso:
> Thank you for you quickly reply.
> I follow your suggestion in scf calculation and add noncolin= .TRUE.?
> with occupations = 'fixed'
> The calculated absolute magnetization=
On Wed, 2011-01-19 at 12:09 +0100, S. K. S. wrote:
> > Dear Prof. Andrea Dal Corso,
> >
> > Thanks a lot for your helpful reply.
> >
> > I have further question, what one should do if the ground state is
> > Ferromagnetic (FM) INSULATOR ? Is there any
ook at the routines add_efield and
compute_dip)
Hopefully, this will be improved by somebody in the next future.
Andrea
>
> Please give me some advice.
>
> Thank you in advance!
>
--
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Beirut 2/4 Fax. 0039-040-3787528
34014 Trieste (Italy) e-mail: dalcorso at sissa.it
hich means that the subroutine is
> >only running only at the first call and the dipole correction in periodic
> >boundary conditions is never used! Is it the truth?
>
>
Yes this is true. However, from your output, the region where the field
is reversed seems too large. This region is
> %%%%%
> %
>
>
> stopping ...
>
>
> Best, Kaloni
> King Abdullah University of Science and Technology
> KSA, Saudi Arabia
>
>
>
>
> --
> Best regards, Kaloni
> Web page:
> http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238
>
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
d
> >calculation with spin-orbit coupling.
>
>
> I have done electric field + SOC calculation already as suggested by
> Professor Gabriele Sclauzero.
> Now the question is how to get spin up and spin down bnads?
>
>
> Best, Kaloni
>
>
>
&g
gt; ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
s in advance.
> =
> Koushik
> Graduate student
> JNCASR
> Bangalore, India
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
vance.
>
> =
> Koushik
> Grad. student
> Chemistry and Physics of Materials Unit
> JNCASR
> Bangalore , India
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listin
222
> >
> >
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
> _
Thank you for reporting this. You are right it is a bug that might
appear when lkpoint_dir=.false..
I have corrected the svn version.
Andrea
On Fri, 2012-07-27 at 19:35 +0200, Iurii TIMROV wrote:
> Dear QE developers,
>
> It seems there is a bug in the subroutine PW/pw_readfile. It shows up wh
>
You are using lsign=.true.. This option is implemented only at the
gamma point.
Andrea
> Tianshu Li
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
Andrea Dal Cor
Which version of PW are you using? If it is 3.1 or later, please post
your input files.
Andrea
Quoting lan haiping :
> Hi, All.
>
> I came to running crash for bands.x again, with CRASH information:
>
> *
>
%%
>
ould then update it ..
>
> Thank you
>
> Regards,
>
> Hai-Ping
>
>
> On 7/21/06, Andrea Dal Corso wrote:
> Which version of PW are you using? If it is 3.1 or later,
> please post
> your input files.
>
>
rds,
Andrea
>
> Regards,
>
> Hai-Ping
>
>
> On 7/28/06, Andrea Dal Corso wrote:
> The algorithm of bands.x has been changed. The new algorithm
> is in
> espresso 3.1 or higher. If there are still problems with this
>
wire',
> tran_file='trans.fewire',
> ikind=1,
> energy0=5.0d0,
> denergy=-0.1d0,
> ewind=1.d0,
> epsproj=1.d-3,
> nz1 = 1
Most probably the calculation is not converged with respect to these
three parameters. Try increasing ewind, dec
4
> thanks to all
>
> P.S.: I know that the ecuts may be a bit low, but I wanted to check if
> it was some kind of problem related to these parameters
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Beirut 2/4 Fax. 0039-040-3787528
34014 Trieste (Italy) e-mail: dalcorso at sissa.it
rogram and curb the problem?
>
>
> Best Regards!
>
>
> --
>
> Yue-Wen Fang
>
>
>
>
>
> ___
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> Pw_forum at pwscf.org
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--
An
4 33m 3092 R 89.6 0.2 5:48.02 bands.x
>
> 2805 fyw 16 0 76992 33m 3092 R 86.9 0.2 5:34.04 bands.x
>
> 2012/9/4 Andrea Dal Corso
> You can try the flag lsym=.true. as input of bands.x and plot
> all the
> files that are produced by plo
t;
>
>
> matdyn.x
> ==
> &input
>asr = 'crystal'
>amass(1) = 12.0107,
>flfrc = '$NAME.881.fc'
>flfrq = '$NAME.freq'
>flvec = 'matdyn.modes'
> q_in_band
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