[Pw_forum] problem with installation GWL

Dear Halima, I cannot help much there, but two things: - How does your 'make.sys' look like? - What are the lines before the ones that you posted? These tell that there was an error in the compilation, but not what the error was. (I don't know if this version is supposed to work

[Pw_forum] need help

of the calculations (DOS) is too scarse and the extrema are left out (often, but not necessarily, at the Gamma point). Greetings from Sunny Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http

[Pw_forum] use of different pseudopotentials

rom Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On

[Pw_forum] Having problem with Total energy in Band structure calculation

psi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Sun, 12 Jan 2014, Alhassan Shuaibu wr

[Pw_forum] phonon calculations of transition metals in hexagonal phases

apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Sat, 11 Jan 2014, U

[Pw_forum] Problem with XSpectra installation

on. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Sat

[Pw_forum] Fwd: Getting Error in routine rdiaghg (335): S matrix not positive definite

suggestions. No warranty, pardon. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497

[Pw_forum] Regarding Fermi Energy

. Hopefully this helps something. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497

[Pw_forum] need help in yambo installation

Lausanne, apsi PS There is a dedicated forum for such question on Yambo: http://www.yambo-code.org/forum/ -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der

[Pw_forum] Orienting Nickel 111-P(3x3) slab surface

ou need further clarifications, or this is not what you wanted. Greetings, apsi PS No warranty about correctness though. :) -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Ph

[Pw_forum] Orienting Nickel 111-P(3x3) slab surface

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 Mon, 30 Dec 20

[Pw_forum] k-points

*=- 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, 25 Dec 2013, raha khalili wrote: > Dear all > ? > I?want to do relax calculation for a

[Pw_forum] Wannier90 for DMFT

lso change 'ifort' into 'gfortran').. Greetings from Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Institut der Universitaet Zuerich

[Pw_forum] Implementation of Van der Waals Interactions

place as the pseudo potentials, I don't remember about the version 4.3.2. Hopefully this helps. Greetings from Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi

[Pw_forum] Au (111) Surface Energy

cting convergent surface energies from slab calculations" I can also try to find some more recent references if you wish. Greetings from Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki

[Pw_forum] bader analysis

Dear Sakhraoui Taoufik, I have used this program to analyse Gaussian CUBE files; the code recognises this format automatically. Greetings from Minsk/Belarus, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen

[Pw_forum] Two vacuum energies with dipole correction

rom Zurich, 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 Mon, 15 A

[Pw_forum] Pseudo directory error

n the never versions of 'gfortran' though. Greetings and All the Best in 2013!, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Institut der Universitaet Zueri

[Pw_forum] Pseudo directory error

ine. Greetings and Good Luck, 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 / Mob

[Pw_forum] Pseudo directory error

quot; line in 'run_example') the correct file? Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Institut der Universitaet Zuerich Tel: +41 44

[Pw_forum] Pseudo directory error

; but this is practically an FAQ, more a question about the usage of unix/linux scripts than Q-E itself. Good Luck!, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch

[Pw_forum] what is the relevance between the Kohn-Sham Orbital isosurface and real molecular orbitals?

this more "practical" aspect, strange if they don't. I don't remember when/if this topic has been discussed already before (mailing list/FAQ), sorry. Greetings from Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitson

[Pw_forum] scf_must_converge

that the suitable value for 'degauss' depends also on the algorithm to used: I use the value '0.0036749326', but with Fermi-Dirac broadening; a similar value with Gaussian broadening is indeed quite different -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen

[Pw_forum] cartesian (angstrom) to alat units

' and the section 'CELL_PARAMETERS'. Hopefully this helps. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Institut der Universitaet

[Pw_forum] london

elation functionals, but in the literature there is often confusion about the correct notation. Also the induction/Debye force is not fully described, if I understand correctly. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=

[Pw_forum] compile GIPAW on aix

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- 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 Thu, 2 Feb 2012, Giuseppe Mattioli wrote: > > Dear all > I'm trying t

[Pw_forum] error on the pseudo wavefunction

oxygen), etc. Hopefully this helps. Greetings from Zurich (and Happy New Year to every one), apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Insti

[Pw_forum] site-projected bandstructre

. 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

[Pw_forum] problem in xspectra calculations

e those two lines? Maybe you want to use another channel than 0. Sorry for the simple suggestion, but maybe this will lead to the solution of your problem (and you'll learn how to debug such things :). Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*

[Pw_forum] Lattice constants with vdW-DF/vdW-DF2

! -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- 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 -- next part -- calculation = 'scf' restart_mode

[Pw_forum] Smearing the occupations or not?

or insulating. Hopefully this helps you a bit. Greetings from Sunny Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Institut der

[Pw_forum] Graphene Nanoribbon

states and aromaticity of graphene ribbons Tobias Wassmann, Ari P Seitsonen, A Marco Saitta, Michele Lazzeri and Francesco Mauri, Physical Review Letters 101 096402 (2008); http://dx.doi.org/10.1103/PhysRevLett.101.096402 * Clar's Theory, ?-Electron Distribution, and Geometry of Graphene

[Pw_forum] XSPectra calculations!

. Greetings, 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

[Pw_forum] XSPectra calculations!

on their applications of the code; those will also lead you to more references on the theory behind the code from the institute in Paris where they work/worked. Greetings from Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen

[Pw_forum] Calculating g-tensor using gipaw

Dear Aurab, One possibility is that the core radii read from the GIPAW file are zero; those are automatically written into to UPF file by the atomic/ld1 code, but for some reason that is not completely clear to me some of them are sometimes zero (occurs only for empty states). One way to

[Pw_forum] Ni.pbe-sp-mt_gipaw.UPF

urich, 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, 28 Jul 2010, Merlin Meheut wrote: > Dear PWSCF users, > >

[Pw_forum] "cannot open xml_recover file for writing"

to all for the support!! Greetings, 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

[Pw_forum] "cannot open xml_recover file for writing"

finish without a need for 'recover'. Greetings, 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

[Pw_forum] GIPAW pseudopotentials

Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Institut der Universit?t Z?rich Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935 On Tue, 13

[Pw_forum] paramagnetic defects in solids

QE. > > Thank you, > Sanda > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ IMPMC, CNRS & Universit? Pierre et Marie Curie Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

[Pw_forum] about grid_gather error

you! > > Yuan Wang > School of Chemical Eng. & Techn., Tianjin Univ. > E-mail: only1xiaoyuan at 163.com > > > > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/

[Pw_forum] how to generate gipaw-pseudopotentials

il: only1xiaoyuan at tju.edu.cn > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ IMPMC, CNRS & Universit? Pierre et Marie Curie Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

[Pw_forum] env variable for libgfortran.so.2

r espresso > to find shared libraries like libgfortran.so.2? > > Thanks so much! > > Bill Brouwer > Penn State Chemistry > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_f

[Pw_forum] GIPAW pseudopotentials

be helpful. > > thanks, > Joe > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ IMPMC, CNRS & Universit? Pierre et Marie Curie Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

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