Re: [Pw_forum] Questions about generating pseudopotential by ld1.x

[Aditya Vishwakarma]

Dear Manu Sir,

Thank you for prescribing THEOS PP.

I have visited the website , but the result are only for 3s and 3p states.
And I want for s ,p and d states.And I want to learn how to generate
pseudopotential on my own.
Can you suggest why do they put negative signs in the configuration of Si
(like- [Ne] 3s2 3p2 3d-2.0 4f-2.0). Does that have any significance of an
atom in solid.?( I am just curious to know)

Also,
How can I choose more ionic configurations.

Thanking You,
Aditya Vishwakarma
Under Graduate Student
College Of Engineering, Pune
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[Pw_forum] ground state energy of sodium atom

[nipesh dulal]

Hello Everyone,

For the calculation of adsorption energy of sodium atom in graphene, i am
using the ground state energy of sodium -95.88087129Ry. Is it correct one?
And i have calculated this value removing all cabon atoms in Na adsorbed
graphene iput file.

With regards
NIpesh Dulal
Kathmandu, Nepal
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Re: [Pw_forum] Finite electric field on ZrS mono-layer

[Thomas Brumme]

Dear Sohail Ahmad,

the error clearly states what is wrong:

"Berry Phase/electric fields only for insulators!"

Thus, you need to change occupations='smearing' to occupations='fixed'. 
Well, and if your system is a metal, then you can't use the Berry phase 
approach.


Regards

Thomas

On 06/13/17 15:43, Sohail Ahmad wrote:

Dear PWSCF users
I am using QE 5.0.1 and
wish to apply finite homogeneous electric field on ZrS2 monolayer
but i am getting error as
  Berry Phase/electric fields only for insulators!
Input file is attached , please comment - what change is required .


  calculation = 'relax',
  restart_mode = 'from_scratch',
  prefix = 'ZrS',
  pseudo_dir = '/home/sohail/pseudo',
  outdir = './OUT',
  lelfield =.true.,
  gdir = 3,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
 /
 
  ibrav = 4, a = 3.75, b = 3.75, c = 15.0,
  nat = 3, ntyp = 2,
  ecutwfc = 75,
  ecutrho = 300,
  nbnd = 20,
  nosym = .true.,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
  /
 
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.001d0,
 /

ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Zr  91.22  Zr.pbe-mt_fhi.UPF
S   32.06  S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {Angstrom}
Zr  0.0  0.0  0.0
S  -0.00018  2.113679346  1.38397
S   1.830500018  1.056839657 -1.38397
K_POINTS AUTOMATIC
16 16 1 0 0 0
-
*Sohail Ahmad*
Department of Physics
King Khalid University
Abha, Saudi Arabia



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--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.bru...@uni-leipzig.de

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[Pw_forum] Finite electric field on ZrS mono-layer

[Sohail Ahmad]

Dear PWSCF usersI am using QE 5.0.1 and 
wish to apply finite homogeneous electric field on ZrS2 monolayer but i am 
getting error as 
  Berry Phase/electric fields only for insulators!
Input file is attached , please comment - what change is required .


  calculation = 'relax',
  restart_mode = 'from_scratch',
  prefix = 'ZrS',
  pseudo_dir = '/home/sohail/pseudo',
  outdir = './OUT',
  lelfield =.true.,
  gdir = 3,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
 /
 
  ibrav = 4, a = 3.75, b = 3.75, c = 15.0,
  nat = 3, ntyp = 2,
  ecutwfc = 75,
  ecutrho = 300,
  nbnd = 20,
  nosym = .true.,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
  /
 
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.001d0,
 /

ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Zr  91.22  Zr.pbe-mt_fhi.UPF
S   32.06  S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {Angstrom}
Zr  0.0  0.0  0.0
S  -0.00018  2.113679346  1.38397
S   1.830500018  1.056839657 -1.38397
K_POINTS AUTOMATIC
16 16 1 0 0 0
 - 
Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, Saudi 
Arabia
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[Pw_forum] convergence problem and non conventional variation in energy

[aprateek]

Hi All,
I am trying to optimize lattice parameter for phosphorous sheets of 36
atoms with "P.pbe-n-kjpaw_psl.0.1.UPF" pseudopotential.
While varying lattice parameter a from 8.4 to 11.5, with
"occupations='smearing', degauss=0.02, smearing='gaussian'" keyword, we
got reverse trend in energy. I`ve attached the graph as an attachment.

When the calculations were resubmitted without "occupations='smearing',
degauss=0.02, smearing='gaussian'" keyword, some jobs got converged but
most of the jobs are not converging even after 1000 iterations.

If we plot the variation of energy w.r.t. variation in parameter a, we got
kink at 10.3.

Pl reply with your suggestions.

Prateek Ahuja
Phd(Chem), IISER-Mohali

opp
Description: Binary data
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[Pw_forum] Culoumb potential modification in QE code

[Zahra Khatibi]

Dear QE developers and users,


Could somebody explain how to modify Coulomb potential in QE code? Is there a 
specific subroutine in QE package in which Coulomb potential is addressed?

Actually I am interested in the procedure that has been done in the following 
paper:

https://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.085415

Thanks in advance.

Regards,

Zahra Khatibi


Condensed matter division,
Physics department,
Chalmers university of technology,
Goteborg, Sweden



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[Pw_forum] hot swap change of mixing_beta parameter

[Dmitry Korotin]

Dear all,
Is there a possibility to change value of the mixing_beta parameter
during the calculation withiout stopping it (because writing all the
files, restarting and time in a tasks queue takes too much)?

Thank you in advance,
Dmitry.

-- 

Best regards,
Dr. Dmitry Korotin

Institute of Metal Physics
S. Kovalevskaya, 18
620990 Yekaterinburg
Russia
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[Pw_forum] Analytical formulae of force contributions

[Dmitry Novoselov]

Dear all,

where can I find an analytical formulae of all force contributions
implemented in Quantum-Espresso (pw.x)?

Many thanks!
-- 
*Best regards,*


*Dr. Dmitry NovoselovSenior researcherInstitute for Metal Physics,*
*Yekaterinburg, Russia*
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[Pw_forum] How to set up the orientation of electrons in valence orbitals

[Mahdi Faghihnasiri]

Dear all,

I have a question about the orientation of electron in outer orbitals. how
can we set up the orientation of electrons in valence orbitals in Quantum
ESPRESSO?
any advice and suggestions will be greatly appreciated.


*Mahdi FaghihNasiri*
Department of Physics
Shahrood University of Technology
Shahrood, Iran
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Re: [Pw_forum] Error in routine phq_readin (1): reading title

[Andrea Pedrielli]

Thanks Paolo,
I have solved,
it was indeed an error in the line that passes the input file to the
program.
I'm sorry for bothered you but I was approaching the problem from the point
of view suggested by Lorenzo, because some previous mails were about errors
in the input file structure or about the mpi settings.

Thanks again,

Andrea

2017-06-13 11:27 GMT+02:00 Lorenzo Paulatto 
:

> Do you have a title line (e.g. a line with any random text string in it)
> before the inputph namelist in the phonon input?
>
> On 13/06/17 10:21, Andrea Pedrielli wrote:
>
> Dear users,
> I'm doing some GW calculation with Quantum Espresso, version 6.1. I
> compiled the MPI version on a cluster, and I can successfully run pw.x
> program for scf calculations. However when I go to run the head.x program
> I obtain the error message " Error in routine phq_readin (1): reading
> title"  reported below.
> The same error that I found with my system (graphene) I obtained also with
> the example02 for silicon in Example/GWW/ directory.
> I do not obtain this error when I run head.x for silicon example on my PC,
> using the same MPI QE version.
> Any idea?
>
> Thanks in advance,
>
> Andrea Pedrielli
>
> FBK-ECT* Trento
>
>
>  Program PHONON v.6.1 (svn rev. 13369) starts on 13Jun2017 at 10: 8:49
>
>  This program is part of the open-source Quantum ESPRESSO suite
>  for quantum simulation of materials; please cite
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>   URL http://www.quantum-espresso.org;,
>  in publications or presentations arising from this work. More details
> at
>  http://www.quantum-espresso.org/quote
>
>  Parallel version (MPI), running on16 processors
>  R & G space division:  proc/nbgrp/npool/nimage =  16
>
>  Ultrasoft (Vanderbilt) Pseudopotentials
>
>  %%%
> %%%
>  Error in routine phq_readin (1):
>  reading title
>  %%%
> %%%
>
>  stopping ...
> --
> MPI_ABORT was invoked on rank 15 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --
>
>
>
> ___
> Pw_forum mailing 
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>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
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Re: [Pw_forum] Error in routine phq_readin (1): reading title

[Paolo Giannozzi]

Try "head.x -in some-input-file" instead of "head.x < some-input-file"

Paolo

On Tue, Jun 13, 2017 at 10:21 AM, Andrea Pedrielli
 wrote:
> Dear users,
> I'm doing some GW calculation with Quantum Espresso, version 6.1. I compiled
> the MPI version on a cluster, and I can successfully run pw.x program for
> scf calculations. However when I go to run the head.x program I obtain the
> error message " Error in routine phq_readin (1): reading title"  reported
> below.
> The same error that I found with my system (graphene) I obtained also with
> the example02 for silicon in Example/GWW/ directory.
> I do not obtain this error when I run head.x for silicon example on my PC,
> using the same MPI QE version.
> Any idea?
>
> Thanks in advance,
>
> Andrea Pedrielli
>
> FBK-ECT* Trento
>
>
>  Program PHONON v.6.1 (svn rev. 13369) starts on 13Jun2017 at 10: 8:49
>
>  This program is part of the open-source Quantum ESPRESSO suite
>  for quantum simulation of materials; please cite
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>   URL http://www.quantum-espresso.org;,
>  in publications or presentations arising from this work. More details
> at
>  http://www.quantum-espresso.org/quote
>
>  Parallel version (MPI), running on16 processors
>  R & G space division:  proc/nbgrp/npool/nimage =  16
>
>  Ultrasoft (Vanderbilt) Pseudopotentials
>
>
> %%
>  Error in routine phq_readin (1):
>  reading title
>
> %%
>
>  stopping ...
> --
> MPI_ABORT was invoked on rank 15 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] Error in routine phq_readin (1): reading title

[Andrea Pedrielli]

Dear users,
I'm doing some GW calculation with Quantum Espresso, version 6.1. I
compiled the MPI version on a cluster, and I can successfully run pw.x
program for scf calculations. However when I go to run the head.x program I
obtain the error message " Error in routine phq_readin (1): reading
title"  reported
below.
The same error that I found with my system (graphene) I obtained also with
the example02 for silicon in Example/GWW/ directory.
I do not obtain this error when I run head.x for silicon example on my PC,
using the same MPI QE version.
Any idea?

Thanks in advance,

Andrea Pedrielli

FBK-ECT* Trento


 Program PHONON v.6.1 (svn rev. 13369) starts on 13Jun2017 at 10: 8:49

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details
at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on16 processors
 R & G space division:  proc/nbgrp/npool/nimage =  16

 Ultrasoft (Vanderbilt) Pseudopotentials

 %%
 Error in routine phq_readin (1):
 reading title
 %%

 stopping ...
--
MPI_ABORT was invoked on rank 15 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--
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