Re: [Pw_forum] (no subject)

[Thomas Brumme]

Dear Vineet Kumar,

if you average the charge over a surface you'll get the charge per unit 
surface. Integrating this will give you the total charge per unit surface...


I think the output of average.x is just this... Thus, you'll need to 
multiply by the xy-area of your unit cell...


Regards

Thomas


On 07/04/17 11:08, VineetKumar Pandey wrote:
I am trying to calculate charge density(rho)  as a function of z axis. 
what I did by using pp.x and then average.x. but when I am integrating 
rho(z)  with respect to z. I am not getting the total charge, that I 
have in my system. can anybody help me to get out of it?  actually, my 
system is PbI2. and it has 18 e- in a unit cell.

Vineet Kumar Pandey
IISER PUNE, INDIA
PINCODE-411008

Phone: +91 8853094275



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Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

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

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Re: [Pw_forum] (no subject)

[Giovanni Cantele]

Because the planar average is defined as the planar integral divided by the 
in-plane unit cell area, maybe you are getting the total charge divided by this 
area. Try to multiply your result by this area (maybe in a.u.^2) and see what 
happens

Giovanni


> On 4 Jul 2017, at 11:08, VineetKumar Pandey 
>  wrote:
> 
> I am trying to calculate charge density(rho)  as a function of z axis. what I 
> did by using pp.x and then average.x. but when I am integrating rho(z)  with 
> respect to z. I am not getting the total charge, that I have in my system. 
> can anybody help me to get out of it?  actually, my system is PbI2. and it 
> has 18 e- in a unit cell. 
> Vineet Kumar Pandey
> IISER PUNE, INDIA
> PINCODE-411008
> 
> Phone: +91 8853094275
> 
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CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

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[Pw_forum] (no subject)

[VineetKumar Pandey]

I am trying to calculate charge density(rho)  as a function of z axis. what
I did by using pp.x and then average.x. but when I am integrating rho(z)
with respect to z. I am not getting the total charge, that I have in my
system. can anybody help me to get out of it?  actually, my system is PbI2.
and it has 18 e- in a unit cell.
Vineet Kumar Pandey
IISER PUNE, INDIA
PINCODE-411008

Phone: +91 8853094275
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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

You can make a set of fixed-cell calculations. What you cannot do is a
variable-cell calculation. It is not just a problem of PP files: one
has to derive, or to find in the literature, the expression forstress
with meta-GGA, then to implement them in the code. It takes time and
effort.

PG

On Thu, Jun 29, 2017 at 4:38 AM, Hong Tang  wrote:
> Dear Paolo:
>
> Thank you very much for helping. So there is no way I can do the lattice
> constance optimization right now with metaGGA functionals in QE, unless
> somebody can re-design the pp files. Is my understanding correct?
>
> Best regards,
>
> Hong Tang
>
>
>
> __
>
> There isn't much to explain: nobody has ever written down and
> implemented  the formula for stress in the case of meta-GGA. In QE
> meta-GGA is implemented (sort of) only for norm-conserving
> pseudopotential, so there is no need (bot that I know) to store the
> kinetic energy density in the PP file
>
>
>
> Paolo
>
> On Wed, Jun 28, 2017 at 4:34 AM, Hong Tang  wrote:
>> Dear Paolo:
>>
>>
>>
>> Thank you so much for helping.
>>
>> I tried grep -n “stress” Si.rx.out
>>
>> What I got is below:
>>
>> [hongtang at login4 results]$ grep -n "stress" Si.rx.out
>>
>> 1797: entering subroutine stress ...
>>
>> 1799: Message from routine stress:
>>
>> 1800: Meta-GGA and stress not implemented
>>
>> 3128: entering subroutine stress ...
>>
>> 3130: Message from routine stress:
>>
>> 3131: Meta-GGA and stress not implemented
>>
>> 4442: entering subroutine stress ...
>>
>> : Message from routine stress:
>>
>> 4445: Meta-GGA and stress not implemented
>>
>> 5764: entering subroutine stress ...
>>
>> 5766: Message from routine stress:
>>
>> 5767: Meta-GGA and stress not implemented
>>
>> 7555: entering subroutine stress ...
>>
>> 7557: Message from routine stress:
>>
>> 7558: Meta-GGA and stress not implemented
>>
>>
>>
>> It shows MetaGGA and stress not implemented.  Maybe this is the problem
>> there.
>>
>> I want to do structure optimization with metagga functional (TPSS here).
>> In
>> VASP, I know the pseudo potentials (pps) of the elements should have
>> “kinetic energy density”.  In quantum espresso, I don’t know what should
>> be
>> in the pps. The pps I chose for Si is for tpss, as you can see from the
>> input file.
>>
>>
>>
>> Please explain to me a bit more clear how to fix the problem. I appreciate
>> your helps very much.
>>
>>
>>
>> Hong Tang
>>
>> Temple University
>>
>> Philadelphia, PA 19122 US
>
>
> On Wed, Jun 28, 2017 at 10:37 PM, Hong Tang  wrote:
>>
>> Dear Paolo:
>>
>> Thank you very much for helping. So there is no way I can do the lattice
>> constance optimization right now with metaGGA functionals in QE, unless
>> somebody can re-design the pp files. Is my understanding correct?
>>
>> Best regards,
>>
>> Hong Tang
>>
>>
>>
>> __
>>
>> There isn't much to explain: nobody has ever written down and
>> implemented  the formula for stress in the case of meta-GGA. In QE
>> meta-GGA is implemented (sort of) only for norm-conserving
>> pseudopotential, so there is no need (bot that I know) to store the
>> kinetic energy density in the PP file
>>
>>
>>
>> Paolo
>>
>> On Wed, Jun 28, 2017 at 4:34 AM, Hong Tang 
>> wrote:
>> > Dear Paolo:
>> >
>> >
>> >
>> > Thank you so much for helping.
>> >
>> > I tried grep -n “stress” Si.rx.out
>> >
>> > What I got is below:
>> >
>> > [hongtang at login4 results]$ grep -n "stress" Si.rx.out
>> >
>> > 1797: entering subroutine stress ...
>> >
>> > 1799: Message from routine stress:
>> >
>> > 1800: Meta-GGA and stress not implemented
>> >
>> > 3128: entering subroutine stress ...
>> >
>> > 3130: Message from routine stress:
>> >
>> > 3131: Meta-GGA and stress not implemented
>> >
>> > 4442: entering subroutine stress ...
>> >
>> > : Message from routine stress:
>> >
>> > 4445: Meta-GGA and stress not implemented
>> >
>> > 5764: entering subroutine stress ...
>> >
>> > 5766: Message from routine stress:
>> >
>> > 5767: Meta-GGA and stress not implemented
>> >
>> > 7555: entering subroutine stress ...
>> >
>> > 7557: Message from routine stress:
>> >
>> > 7558: Meta-GGA and stress not implemented
>> >
>> >
>> >
>> > It shows MetaGGA and stress not implemented.  Maybe this is the problem
>> > there.
>> >
>> > I want to do structure optimization with metagga functional (TPSS here).
>> > In
>> > VASP, I know the pseudo potentials (pps) of the elements should have
>> > “kinetic energy density”.  In quantum espresso, I don’t know what should
>> > be
>> > in the pps. The pps I chose for Si is for tpss, as you can see from the
>> > input file.
>> >
>> >
>> >
>> > Please explain to me a bit more clear how to fix the problem. I
>> > appreciate
>> > your helps very much.
>> >
>> >
>> >
>> > Hong Tang
>> >
>> > Temple 

Re: [Pw_forum] (no subject)

[Hong Tang]

Dear Paolo:

Thank you very much for helping. So there is no way I can do the lattice
constance optimization right now with metaGGA functionals in QE, unless
somebody can re-design the pp files. Is my understanding correct?

Best regards,

Hong Tang



__

There isn't much to explain: nobody has ever written down and
implemented  the formula for stress in the case of meta-GGA. In QE
meta-GGA is implemented (sort of) only for norm-conserving
pseudopotential, so there is no need (bot that I know) to store the
kinetic energy density in the PP file



Paolo

On Wed, Jun 28, 2017 at 4:34 AM, Hong Tang http://pwscf.org/mailman/listinfo/pw_forum>> wrote:
>* Dear Paolo:
** Thank you so much for helping.
*>>* I tried grep -n “stress” Si.rx.out
*>>* What I got is below:
*>>* [hongtang at login4 
results]$ grep -n "stress" Si.rx.out
*>>* 1797: entering subroutine stress ...
*>>* 1799: Message from routine stress:
*>>* 1800: Meta-GGA and stress not implemented
*>>* 3128: entering subroutine stress ...
*>>* 3130: Message from routine stress:
*>>* 3131: Meta-GGA and stress not implemented
*>>* 4442: entering subroutine stress ...
*>>* : Message from routine stress:
*>>* 4445: Meta-GGA and stress not implemented
*>>* 5764: entering subroutine stress ...
*>>* 5766: Message from routine stress:
*>>* 5767: Meta-GGA and stress not implemented
*>>* 7555: entering subroutine stress ...
*>>* 7557: Message from routine stress:
*>>* 7558: Meta-GGA and stress not implemented
** It shows MetaGGA and stress not implemented.  Maybe this is the problem
*>* there.
*>>* I want to do structure optimization with metagga functional (TPSS
here).  In
*>* VASP, I know the pseudo potentials (pps) of the elements should have
*>* “kinetic energy density”.  In quantum espresso, I don’t know what should be
*>* in the pps. The pps I chose for Si is for tpss, as you can see from the
*>* input file.
** Please explain to me a bit more clear how to fix the problem. I
appreciate
*>* your helps very much.
** Hong Tang
*>>* Temple University
*>>* Philadelphia, PA 19122 US*


On Wed, Jun 28, 2017 at 10:37 PM, Hong Tang  wrote:

> Dear Paolo:
>
> Thank you very much for helping. So there is no way I can do the lattice
> constance optimization right now with metaGGA functionals in QE, unless
> somebody can re-design the pp files. Is my understanding correct?
>
> Best regards,
>
> Hong Tang
>
>
>
> __
>
> There isn't much to explain: nobody has ever written down and
> implemented  the formula for stress in the case of meta-GGA. In QE
> meta-GGA is implemented (sort of) only for norm-conserving
> pseudopotential, so there is no need (bot that I know) to store the
> kinetic energy density in the PP file
>
>
>
> Paolo
>
> On Wed, Jun 28, 2017 at 4:34 AM, Hong Tang  > wrote:
> >* Dear Paolo:
> ** Thank you so much for helping.
> *>>* I tried grep -n “stress” Si.rx.out
> *>>* What I got is below:
> *>>* [hongtang at login4  
> results]$ grep -n "stress" Si.rx.out
> *>>* 1797: entering subroutine stress ...
> *>>* 1799: Message from routine stress:
> *>>* 1800: Meta-GGA and stress not implemented
> *>>* 3128: entering subroutine stress ...
> *>>* 3130: Message from routine stress:
> *>>* 3131: Meta-GGA and stress not implemented
> *>>* 4442: entering subroutine stress ...
> *>>* : Message from routine stress:
> *>>* 4445: Meta-GGA and stress not implemented
> *>>* 5764: entering subroutine stress ...
> *>>* 5766: Message from routine stress:
> *>>* 5767: Meta-GGA and stress not implemented
> *>>* 7555: entering subroutine stress ...
> *>>* 7557: Message from routine stress:
> *>>* 7558: Meta-GGA and stress not implemented
> ** It shows MetaGGA and stress not implemented.  Maybe this is the problem
> *>* there.
> *>>* I want to do structure optimization with metagga functional (TPSS here). 
>  In
> *>* VASP, I know the pseudo potentials (pps) of the elements should have
> *>* “kinetic energy density”.  In quantum espresso, I don’t know what should 
> be
> *>* in the pps. The pps I chose for Si is for tpss, as you can see from the
> *>* input file.
> ** Please explain to me a bit more clear how to fix the problem. I 
> appreciate
> *>* your helps very much.
> ** Hong Tang
> *>>* Temple University
> *>>* Philadelphia, PA 19122 US*
>
>
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[Pw_forum] (no subject)

[nipesh dulal]

Hello Everyone

I have calculated the ground state energy of Sodium Atom. The final result
is -92.3063689424Ry. I have use below input file. Is it correct?

 
calculation='relax',
verbosity='high'
prefix='sodiumrelax'
outdir='/home/quantumespresso/Downloads/graphene/adsorption'
pseudo_dir =
'/home/quantumespresso/Downloads/graphene/pseudopotentials',
tprnfor=.true.
forc_conv_thr=1.0d-3
tstress=.true.
etot_conv_thr=1.0d-4


 /
 
 ibrav=3
 celldm(1)=8.906
 nat=1
 ntyp=1
 ecutwfc=35
 occupations='smearing'
 smearing='mv'
 nbnd =12
 degauss=0.002
 /
 
 electron_maxstep = 100
 mixing_beta=0.6
 conv_thr = 1.0D-8
 /
 
 /
 ATOMIC_SPECIES
 Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
 Na 0.0 0.0 0.000

 K_POINTS {automatic}
 8 8 1 0 0 0


With Best Regards
NIpesh Dulal
Kathmandu,Nepal
Trihbhuwan university
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[Pw_forum] (no subject)

[nipesh dulal]

Hello Everyone

I have calculated the ground state energy of Sodium Atom. The final result
is -92.3063689424Ry. I have use below input file. Is it correct?

 
calculation='relax',
verbosity='high'
prefix='sodiumrelax'
outdir='/home/quantumespresso/Downloads/graphene/adsorption'
pseudo_dir =
'/home/quantumespresso/Downloads/graphene/pseudopotentials',
tprnfor=.true.
forc_conv_thr=1.0d-3
tstress=.true.
etot_conv_thr=1.0d-4


 /
 
 ibrav=3
 celldm(1)=8.906
 nat=1
 ntyp=1
 ecutwfc=35
 occupations='smearing'
 smearing='mv'
 nbnd =12
 degauss=0.002
 /
 
 electron_maxstep = 100
 mixing_beta=0.6
 conv_thr = 1.0D-8
 /
 
 /
 ATOMIC_SPECIES
 Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
 Na 0.0 0.0 0.000

 K_POINTS {automatic}
 8 8 1 0 0 0


With Best Regards
NIpesh Dulal
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Re: [Pw_forum] (no subject)

[stefano de gironcoli]

what do you want to chose as reference energy ?
Na atom or Na bulk ?
if Na atom, pay attention to the spin state

stefano

On 14/06/2017 17:50, nipesh dulal wrote:
> 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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[Pw_forum] (no subject)

[Hongsheng Liu]

Dear all,
I'm trying to do a HSE scf calculation for graphene nanoribbon with PWSCF
v6.1. I can succeed with 64 K points along the periodic direction. But when
I increase the K points to 96, the job failed with an error as below,
'forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
pw.x   00DA3601  Unknown   Unknown  Unknown
.'
  And I am sure that the memory is enough. My input is as below,
  
calculation = 'scf'
...
 /
 
ibrav = 0
nat = 14,
ntyp = 3,
occupations = 'smearing'
smearing = 'cold'
degauss = 0.002
ecutwfc = 30.0
ecutrho = 240.0
nbnd= 40
nspin   = 2
starting_magnetization (1) = 0.7,
starting_magnetization (2) = -0.7
input_dft='hse'
nqx1 = 1
nqx2 = 6
nqx3 = 1
/
 
mixing_mode = "local-TF"
mixing_beta = 0.3
 /
ATOMIC_SPECIES
C1 12.0107 C.pbe-van_ak.UPF
C2 12.0107 C.pbe-van_ak.UPF
H 1.00794 H.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
C1  16.417155648   0.614975181   5.0
...
K_POINTS automatic
1 96 1 0 0 0
CELL_PARAMETERS angstrom
25 0 0
0 2.459333174 0
0 0 15
I appreciate any help!
Best regards,
Hongsheng Liu
Department of Material Science
University of Milano-Bicocca
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Re: [Pw_forum] (no subject)

[Nasim Ha]

Thanks

در تاریخ 22 مهٔ 2017 19:58، "shivam kansara"  نوشت:

Dear Nasim Ha

Pl refer

http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html

On Mon, May 22, 2017 at 7:47 PM, Nasim Ha  wrote:

> Dear all,
> I want to calculate charge density of lowest  unoccupied (LUMO). At
> first, I run pw.x and then run pp.x,but when I want to see plot of
> charge density  in xcrycden, it was got an error that it is out of
> range. I use plot_num=10 in inputfile for pp.x. please help me.
> lowest unoccupied level (ev):-0.9714
> highest occupied:-3.6955
> I set emin = -3.5561and emax=-0.9514
> Thanks
>
> --
> N.H.Jazi
> PhD student of Physics.
> Physics Department,Central Tehran Branch,Islamic Azad
> University,Tehran,88074907,Iran.
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>



-- 
*With Regards*

*Mr. Shivam Kansara*

*E-mail: d15ph...@ashd.svnit.ac.in *

*Ph.D.(Research Scholar), Department Of Applied Physics*
*National Institute Of Technology, Surat, Gujarat.*

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Re: [Pw_forum] (no subject)

[Tone Kokalj]

Dear Jazi

Sending the question to the forum without appropriate title is really a
great recipe of how NOT to get a reply (you were very lucky that my
student observed your message).

There are two different issues, i.e., an orbital eigenvalue (energy)
and its associated charge density |\psi(r)|^2. When you want to
plot |\psi(r)|^2 with xcrysden you need to input the charge density
isovalue -- this value has nothing to do with the orbital's energy.

To start with, input 0.01 for the isosurface and then adjust the value
as you find fit (i.e. larger or smaller values); alternatively you can
also investigate the 2D contour plots.

Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)

On Mon, 2017-05-22 at 18:47 +0430, Nasim Ha wrote:
> Dear all,
> I want to calculate charge density of lowest  unoccupied (LUMO). At
> first, I run pw.x and then run pp.x,but when I want to see plot of
> charge density  in xcrycden, it was got an error that it is out of
> range. I use plot_num=10 in inputfile for pp.x. please help me.
> lowest unoccupied level (ev):-0.9714
> highest occupied:-3.6955
> I set emin = -3.5561and emax=-0.9514
> Thanks
> 
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Re: [Pw_forum] (no subject)

[shivam kansara]

Dear Nasim Ha

Pl refer

http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html

On Mon, May 22, 2017 at 7:47 PM, Nasim Ha  wrote:

> Dear all,
> I want to calculate charge density of lowest  unoccupied (LUMO). At
> first, I run pw.x and then run pp.x,but when I want to see plot of
> charge density  in xcrycden, it was got an error that it is out of
> range. I use plot_num=10 in inputfile for pp.x. please help me.
> lowest unoccupied level (ev):-0.9714
> highest occupied:-3.6955
> I set emin = -3.5561and emax=-0.9514
> Thanks
>
> --
> N.H.Jazi
> PhD student of Physics.
> Physics Department,Central Tehran Branch,Islamic Azad
> University,Tehran,88074907,Iran.
> ___
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>



-- 
*With Regards*

*Mr. Shivam Kansara*

*E-mail: d15ph...@ashd.svnit.ac.in *

*Ph.D.(Research Scholar), Department Of Applied Physics*
*National Institute Of Technology, Surat, Gujarat.*
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[Pw_forum] (no subject)

[Nasim Ha]

Dear all,
I want to calculate charge density of lowest  unoccupied (LUMO). At
first, I run pw.x and then run pp.x,but when I want to see plot of
charge density  in xcrycden, it was got an error that it is out of
range. I use plot_num=10 in inputfile for pp.x. please help me.
lowest unoccupied level (ev):-0.9714
highest occupied:-3.6955
I set emin = -3.5561and emax=-0.9514
Thanks

-- 
N.H.Jazi
PhD student of Physics.
Physics Department,Central Tehran Branch,Islamic Azad
University,Tehran,88074907,Iran.
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On mardi 4 avril 2017 12:06:13 CEST VineetKumar Pandey wrote:
> vineetkumar.pan...@students.iiserpune.ac.in> wrote:
> > dear users , I am using third order software to generate 3rd order force
> > constant . where I am getting an error "ValueError: operands could not be
> > broadcast together with shapes (3,27) (3,189) (3,27) " . can anyone help

Dear Vineet,
the thirorder.py is a topic a bit outside of the domain of this forum, it has 
its own page on bitbucket  which I 
guess has some kind of issue tracker, although I cannot find it.

That said, the cause of the error is that thirdorder does not read correctly 
the output files produced with the verbosity="high" flag. I'm attaching a fixed 
version which works in this case.

A couple more notes:

1. be absolutely sure that you feed the output files in the correct order 
(which is NOT necessarily the one returned by ls), or the results will be 
wrong. I recommend making a list of the output files in a text file, check that 
the order is correct, and the do something like
cat LIST.txt | thirdorder_espresso.py reap 

2. I have developed, a code for computing the third derivative using 
perturbation theory on top of phonon, it is much more efficient than finite 
differences although it is limited to norm-conserving pseudo-potential. 
It also includes a set of codes for doing phonon lifetimes and thermal 
transport calculations, it can also import the file of force constants produced 
by thirdorder.py
You can check it here: , or simply do a 
make d3q
From QE 6.1 (there are quite a few bugs in the version for QE 6.0 and 
previous, so I strongly recommend you get the very last one)

HTH









-- 
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#!/usr/bin/env python
# -*- coding: utf-8 -*-
#  thirdorder, help compute anharmonic IFCs from minimal sets of displacements
#  Copyright (C) 2012-2014 Wu Li 
#  Copyright (C) 2012-2014 Jesús Carrete Montaña 
#  Copyright (C) 2012-2014 Natalio Mingo Bisquert 
#  Copyright (C) 2014  Antti J. Karttunen 
#
#  This program is free software: you can redistribute it and/or modify
#  it under the terms of the GNU General Public License as published by
#  the Free Software Foundation, either version 3 of the License, or
#  (at your option) any later version.
#
#  This program is distributed in the hope that it will be useful,
#  but WITHOUT ANY WARRANTY; without even the implied warranty of
#  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#  GNU General Public License for more details.
#
#  You should have received a copy of the GNU General Public License
#  along with this program.  If not, see .

import re
import ast

import thirdorder_core
from thirdorder_common import *

# Conversion factors (source: CODATA 2010)
BOHR_RADIUS=5.2917721092e-2 # nm
RYDBERG=13.60569253 # eV


def qe_cell(ibrav,celldm):
"""
Return a set of lattice vectors according to Quantum Espresso's
convention. ibrav=0 is not supported by this function.
"""
nruter=np.zeros((3,3))
if ibrav==1:
nruter=np.eye(3)
elif ibrav==2:
nruter[0,0]=-0.5
nruter[0,1]= 0.0
nruter[0,2]= 0.5
nruter[1,0]= 0.0
nruter[1,1]= 0.5
nruter[1,2]= 0.5
nruter[2,0]=-0.5
nruter[2,1]= 0.5
nruter[2,2]= 0.0
elif ibrav==3:
nruter[0,0]= 0.5
nruter[0,1]= 0.5
nruter[0,2]= 0.5
nruter[1,0]=-0.5
nruter[1,1]= 0.5
nruter[1,2]= 0.5
nruter[2,0]=-0.5
nruter[2,1]=-0.5
nruter[2,2]= 0.5
elif ibrav==4:
nruter[0,0]= 1.0
nruter[0,1]= 0.0
nruter[0,2]= 0.0
nruter[1,0]=-0.5
nruter[1,1]= np.sqrt(3.)/2.
nruter[1,2]= 0.
nruter[2,0]= 0.
nruter[2,1]= 0.
nruter[2,2]= celldm[3]
elif ibrav==5:
nruter[0,0]= np.sqrt((1-celldm[4])/2.)
nruter[0,1]=-np.sqrt((1-celldm[4])/6.)
nruter[0,2]= np.sqrt((1+2*celldm[4])/3.)
nruter[1,0]= 0.
nruter[1,1]= 2.*np.sqrt((1-celldm[4])/6.)
nruter[1,2]= np.sqrt((1+2*celldm[4])/3.)
nruter[2,0]=-np.sqrt((1-celldm[4])/2.)
nruter[2,1]=-np.sqrt((1-celldm[4])/6.)
nruter[2,2]= np.sqrt((1+2*celldm[4])/3.)
elif ibrav==6:
nruter[0,0]= 1.0
nruter[0,1]= 0.0
nruter[0,2]= 0.0
nruter[1,0]= 0.0
nruter[1,1]= 1.0
nruter[1,2]= 0.
nruter[2,0]= 0.
nruter[2,1]= 0.
nruter[2,2]= celldm[3]
elif ibrav==7:
nruter[0,0]= 0.5
nruter[0,1]=-0.5
nruter[0,2]= celldm[3]
nruter[1,0]= 0.5
  

Re: [Pw_forum] (no subject)

[VineetKumar Pandey]

sorry i forgot to give my files . they are here

On Tue, Apr 4, 2017 at 3:29 PM, VineetKumar Pandey <
vineetkumar.pan...@students.iiserpune.ac.in> wrote:

> dear users , I am using third order software to generate 3rd order force
> constant . where I am getting an error "ValueError: operands could not be
> broadcast together with shapes (3,27) (3,189) (3,27) " . can anyone help me
> to get out of it . my system is CdI2 . and my supercell is 3X3X1 . and i am
> considering three nearest neighbour interaction. here I am giving my files.
> also I am not getting why it is generating only 156 supercells ? Reply me .
> thanks in advance
>
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ml-cdi2-scf.in
Description: Binary data


cdi2-supercell3X3.in
Description: Binary data
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[Pw_forum] (no subject)

[VineetKumar Pandey]

dear users , I am using third order software to generate 3rd order force
constant . where I am getting an error "ValueError: operands could not be
broadcast together with shapes (3,27) (3,189) (3,27) " . can anyone help me
to get out of it . my system is CdI2 . and my supercell is 3X3X1 . and i am
considering three nearest neighbour interaction. here I am giving my files.
also I am not getting why it is generating only 156 supercells ? Reply me .
thanks in advance
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[Pw_forum] (no subject)

[Pradip Shelke]

Dear Sir/Madam
We have recently installed QE-5.4 in the directory.
we run a job for pw.x using following command:
==
mpirun -np $NPROCS ${ESPRESSO_ROOT}/bin/pw.x   zno_relax.txt
==

But it shows following error
 
=
Fatal error in MPI_Group_incl: Invalid rank, error stack:
MPI_Group_incl(156)..: MPI_Group_incl(group=0x8802, n=64,
ranks=0x2603400, new_group=0x7fffda873778) failed
MPIR_Group_check_valid_ranks(257): Duplicate ranks in rank array at index
8, has value 0 which is also the value at index 0
=


=
The input file is
===

!calculation = "scf",
calculation = 'vc-relax',
restart_mode='from_scratch',
!restart_mode='restart',
prefix = "ZNO",
pseudo_dir = "/home/external/aca/pradips/qmespresso/potentials/",
outdir = "TMP_DIR",
!nstep=1000,
forc_conv_thr = 1.0D-3,
disk_io='high',
/

ibrav=0,
!celldm(1) =6.330582528,
nat=18, ntyp= 3, tot_charge=0.0,
occupations='smearing', smearing='gauss', degauss=0.001,
ecutwfc =140.0, !better 140 if too small convergence is not acheived and if
too large have memory issue
ecutrho =560.0, !better to keep 10 times ecutwfc
!nr1=60,nr2=60,nr3=1,
!vdw_corr='Grimme-D2'
vdw_corr='ts-vdW'
nspin=2,!1 ,2 or 4 non, spin along z,spin magnetizetion in generic direction
starting_magnetization(1)= 0.003,
/

mixing_mode='plain',
mixing_beta = 0.5,
startingwfc='random',
conv_thr = 1.0d-10,
/

ion_dynamics='bfgs',
!ion_positions='from_input',
! trust_radius_ini=1.0d-1,
!   trust_radius_max=1.0d-3,
/

cell_dynamics='bfgs',
cell_factor=10,
/
ATOMIC_SPECIES
Zn 65.409 Zn.pbe-d-hgh.UPF
O 15.999 O.pbe-hgh.UPF
Al 26.9815386 Al.pbe-hgh.UPF
K_POINTS automatic
6 6 1 0 0 0
CELL_PARAMETERS (angstrom)
   3.842263623  -6.632836491  -0.0
   3.841193017   6.632258570   0.0
   0.0  -0.0   20.0

ATOMIC_POSITIONS (angstrom)
O   1.64316210   -0.937804032.19491689
O   3.395861991.815768132.15414423
O   4.903106904.710305782.10304279
O   3.26801979   -3.774914262.24678444
O   4.90312198   -0.795248302.20324294
O   6.410375201.815772092.15412539
O   4.90312792   -6.609066812.29269709
O   6.53823127   -3.774923962.24677362
O   8.16307066   -0.937813272.19488231
Zn  1.634114100.944727542.16548083
Zn  3.268016873.776520092.11943151
Zn  4.903101056.608767132.06792438
Zn  3.26892853   -1.887326672.21640255
Zn  6.538189973.776511212.11941512
Zn  4.90312260   -4.720455382.26207899
Zn  6.53729795   -1.887325112.21638362
Zn  8.172111830.944718532.16544718
Al  4.903101930.945150202.17094412
===




Kindly help me in this regard,

-- 
Dr. Pradip B. Shelke
Associate Professor,
Department of Physics,
Ahmednagar College, Ahmednagar, India.
Contact: 946924
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[Pw_forum] (no subject)

[Sunetra Das]

Hello everybody
I am getting wrong charge error as given below, in my output file:









* WARNING: integrated charge= 6.02151254, expected=
6. 
%%
Error in routine electrons (1): charge is
wrong 
%%
stopping ...*

I have checked the FAQ section of QE website where the solution is given as
to use a gaussian smearing. I am using a gaussian smearing for my metallic
system, still the error.

I am copying my input file contents below:




















































*  calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,  outdir = './tmp'
,  pseudo_dir = '/home/sunetra/Desktop/In_qe/'
,  prefix = 'In_vc-relax' , lkpoint_dir
= .true. ,   verbosity = 'high' ,
tstress = .true. , tprnfor = .true. ,
forc_conv_thr = 1.0D-2 ,   etot_conv_thr = 10.0D-10
, /ibrav = 0, nat =
2,ntyp = 1, ecutwfc = 30
,nbnd = 10, occupations =
'smearing' , degauss = 0.06 ,
smearing = 'gaussian' ,   input_dft = 'PBE'
, / electron_maxstep = 3000,
scf_must_converge = .true. ,conv_thr = 1D-10
, mixing_beta = 0.7 , mixing_mode = 'plain'
,mixing_ndim = 8 , diagonalization = 'cg'
,diago_cg_maxiter = 3000 , /  /  /CELL_PARAMETERS
Angstrom  4.9536653100.00.0  2.476832660
4.290000.0  0.00.0   20.0
ATOMIC_SPECIES   In  114.81800  In.pbe-hgh.UPF ATOMIC_POSITIONS Angstrom
In  2.4768326601.430000.0   In
4.9536653102.860000.0K_POINTS automatic   31 31 1
0 0 0 *
Kindly guide me in this matter. Thank you.
Regards,
Sunetra Das
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[Pw_forum] (no subject)

[wendi krim]

Sent from Outlook
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[Pw_forum] (no subject)

[Joydev De]

Dear All,

During pdos calculation, the kohn-sham orbital is projected on-to the
atomic orbital and the square of the overlap co-efficient give us the
lowdin charge. Can I get these co-efficients with proper phase factor from
pdos calculation? Or is there any way to calculate these co-efficients with
proper factors?

Thanks

Regards,
Joydev De
PhD student, NISER
India.
ᐧ
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[Pw_forum] (no subject)

[Σωτήρης Φράγκος]

sotos_...@hotmail.com
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[Pw_forum] (no subject)

[Rita Maji]

Dear all,
how the smearing function implemented within DFT to take care of charge
imbalance.
Similar type of problem is happening for my model Hamiltonian calculation,
I want to implement the same trick, can anybody please help me on this
regard. I am really looking for full idea about the concept and as well as
implementation.
Thanks in advance,

Regards,
Rita Maji
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Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

[Paolo Giannozzi]

It should work, although I think that it is simpler to do the same inside
the code. Note that closing and re-opening files at each step implies a lot
of I/O

Paolo

On Sat, Nov 5, 2016 at 3:37 PM, Majewski,Allen R <almn...@ufl.edu> wrote:

> Understood, thanks.
>
> I thought about it more last night. What if I wrote a script to do this
> sequentially on-the-fly, by stepping md forward by 1, and stopping to run
> other jobs... for example (pseudocode)
>
> while True:
>   do_md_calculation(Nstep=1, restart_mode="restart", prefix="my_prefix")
>   do _something _else(prefix="my_prefix")
>
> Details aside, does that seem reasonable?
>
> Allen Majewski
> --
> Department of Physics
> University of Florida, NPB B164
> majew...@phys.ufl.edu
>
> On Nov 5, 2016, at 07:01, "pw_forum-requ...@pwscf.org" <
> pw_forum-requ...@pwscf.org> wrote:
>
> Re: Saving wfcs at intermediate MD steps (was: nosubject)
>
>
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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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Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

[Majewski,Allen R]

Understood, thanks.

I thought about it more last night. What if I wrote a script to do this 
sequentially on-the-fly, by stepping md forward by 1, and stopping to run other 
jobs... for example (pseudocode)

while True:
  do_md_calculation(Nstep=1, restart_mode="restart", prefix="my_prefix")
  do _something _else(prefix="my_prefix")

Details aside, does that seem reasonable?

Allen Majewski
--
Department of Physics
University of Florida, NPB B164
majew...@phys.ufl.edu

On Nov 5, 2016, at 07:01, 
"pw_forum-requ...@pwscf.org<mailto:pw_forum-requ...@pwscf.org>" 
<pw_forum-requ...@pwscf.org<mailto:pw_forum-requ...@pwscf.org>> wrote:

Re: Saving wfcs at intermediate MD steps (was: nosubject)
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Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

[Paolo Giannozzi]

I think that the option "pw2casino" allows to save wavefunctions at each
step, in the format suitable for QMC code "casino". One might follow that
example.

Paolo

On Sat, Nov 5, 2016 at 9:11 AM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> Hello,
> It is not already implemented, it would take some coding and testing. It
> would also produce a huge amount of data.
>
> Keep in mind that pw.x does Born Oppenheimer MD, hence if you are only
> interested in the wavefunctions of some intermediate steps, you can compute
> those atomic configurations in separate scf calculations, and the result
> will be the same.
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 5 Nov 2016 1:59 a.m., "Allen Majewski"  wrote:
>
>> Hello all,
>>
>>
>> Is there a way to save the wavefunctions that result from the scf cycle
>> at each MD step? (BO md via pw.x)
>>
>>
>> What I mean is, to have the ability to run other executables e.g.
>> pp.x, gipaw.x, etc. using the electronic structure that was computed at
>> EACH md step, thus being able to calculate quantities along the md
>> trajectory.
>>
>>
>> I see the parameter
>>
>> > "diskio"= "'high': save all data to disk at each SCF step
>>
>>
>> That doesn't sound like exactly what I'm looking for, but perhaps I'm
>> wrong.
>>
>>
>> It is obviously possible in an N step md run to grab the N sets atomic
>> positions, and re-run 'scf' N times, but this is less efficient.
>>
>>
>> Thanks
>>
>>
>>
>> --
>> Allen Majewski
>> --
>> Physics Department
>> University of Florida, NPB B134
>> majew...@phys.ufl.edu
>> 630 484 1345
>>
>>
>>
>> ___
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>>
>
> ___
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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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Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

[Lorenzo Paulatto]

Hello,
It is not already implemented, it would take some coding and testing. It
would also produce a huge amount of data.

Keep in mind that pw.x does Born Oppenheimer MD, hence if you are only
interested in the wavefunctions of some intermediate steps, you can compute
those atomic configurations in separate scf calculations, and the result
will be the same.

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 5 Nov 2016 1:59 a.m., "Allen Majewski"  wrote:

> Hello all,
>
>
> Is there a way to save the wavefunctions that result from the scf cycle at
> each MD step? (BO md via pw.x)
>
>
> What I mean is, to have the ability to run other executables e.g.
> pp.x, gipaw.x, etc. using the electronic structure that was computed at
> EACH md step, thus being able to calculate quantities along the md
> trajectory.
>
>
> I see the parameter
>
> > "diskio"= "'high': save all data to disk at each SCF step
>
>
> That doesn't sound like exactly what I'm looking for, but perhaps I'm
> wrong.
>
>
> It is obviously possible in an N step md run to grab the N sets atomic
> positions, and re-run 'scf' N times, but this is less efficient.
>
>
> Thanks
>
>
>
> --
> Allen Majewski
> --
> Physics Department
> University of Florida, NPB B134
> majew...@phys.ufl.edu
> 630 484 1345
>
>
>
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[Pw_forum] (no subject)

[Allen Majewski]

Hello all,


Is there a way to save the wavefunctions that result from the scf cycle at
each MD step? (BO md via pw.x)


What I mean is, to have the ability to run other executables e.g.
pp.x, gipaw.x, etc. using the electronic structure that was computed at
EACH md step, thus being able to calculate quantities along the md
trajectory.


I see the parameter

> "diskio"= "'high': save all data to disk at each SCF step


That doesn't sound like exactly what I'm looking for, but perhaps I'm wrong.


It is obviously possible in an N step md run to grab the N sets atomic
positions, and re-run 'scf' N times, but this is less efficient.


Thanks



-- 
Allen Majewski
--
Physics Department
University of Florida, NPB B134
majew...@phys.ufl.edu
630 484 1345
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Re: [Pw_forum] (no subject)

[Axel Kohlmeyer]

On Thu, Oct 6, 2016 at 2:08 PM, stefano de gironcoli  wrote:
> don't really know anymore... Quantum ESPRESSO 6.0 has been just released.

MS-MPI only supports MS Visual C++, which has no fortran support.

axel

> stefano
>
>
> On 06/10/2016 20:01, Kanak Datta wrote:
>
> Dear researchers
>
> Can Quantum Espresso 3.0 can be run with mpi distribution provided by
> microsoft i.e. MSMPI? In that case, will the command be the same?
>
> Best
> Kanak
>
> --
> Kanak Datta
> Lecturer
> Department of Electrical and Electronic Engineering
> Bangladesh University of Engineering and Technology
> Dhaka-1205
> Website: https://sites.google.com/site/kanak0806085/home
>
>
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>
>
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-- 
Dr. Axel Kohlmeyer  akohl...@gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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Re: [Pw_forum] (no subject)

[stefano de gironcoli]

don't really know anymore... Quantum ESPRESSO 6.0 has been just released.
stefano

On 06/10/2016 20:01, Kanak Datta wrote:

Dear researchers

Can Quantum Espresso 3.0 can be run with mpi distribution provided by 
microsoft i.e. MSMPI? In that case, will the command be the same?


Best
Kanak

--
Kanak Datta
Lecturer
Department of Electrical and Electronic Engineering
Bangladesh University of Engineering and Technology
Dhaka-1205
Website: https://sites.google.com/site/kanak0806085/home


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[Pw_forum] (no subject)

[Kanak Datta]

Dear researchers

Can Quantum Espresso 3.0 can be run with mpi distribution provided by
microsoft i.e. MSMPI? In that case, will the command be the same?

Best
Kanak

-- 
Kanak Datta
Lecturer
Department of Electrical and Electronic Engineering
Bangladesh University of Engineering and Technology
Dhaka-1205
Website: https://sites.google.com/site/kanak0806085/home
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Re: [Pw_forum] (no subject)

[Vo, Trinh (398K)]

Dear Lorenzo,

I can download the code now.
Thank you very much,

Trinh

On 7/27/16, 11:04 AM, "pw_forum-boun...@pwscf.org on behalf of Lorenzo
Paulatto"  wrote:

>On Wednesday, 27 July 2016 01:16:34 CEST Vo, Trinh (398K) wrote:
>> Dear Dr. Paulatto,
>> 
>> Thank you very much for the information.
>> 
>> I am interested in using this code and would like to download it.
>>However,
>> it asked for logging in. Does it require to register for an account to
>> download the code?  I could not register because the link  ³Register New
>> Account²  did not work for me.  Only  the link ³Log In²  worked, but I
>>do
>> not have user name or password to log in.
>> 
>
>Hello,
>I'm pretty sure that you do not need to be logged in to download the
>code, 
>i.e. from the "Files" section of the website, here:
> 
>
>The only thing that is private is the developement version on the SVN
>It will stay so for the moment, as it contains yet unpubished work.
>
>kind regards
>-- 
>Dr. Lorenzo Paulatto
>IdR @ IMPMC -- CNRS & Université Paris 6
>+33 (0)1 44 275 084 / skype: paulatz
>http://www.impmc.upmc.fr/~paulatto/
>23-24/4é16 Boîte courrier 115,
>4 place Jussieu 75252 Paris Cédex 05
>
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Wednesday, 27 July 2016 01:16:34 CEST Vo, Trinh (398K) wrote:
> Dear Dr. Paulatto,
> 
> Thank you very much for the information.
> 
> I am interested in using this code and would like to download it.  However,
> it asked for logging in. Does it require to register for an account to
> download the code?  I could not register because the link  “Register New
> Account”  did not work for me.  Only  the link “Log In”  worked, but I do
> not have user name or password to log in.
> 

Hello,
I'm pretty sure that you do not need to be logged in to download the code, 
i.e. from the "Files" section of the website, here:
 

The only thing that is private is the developement version on the SVN
It will stay so for the moment, as it contains yet unpubished work.

kind regards
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

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Re: [Pw_forum] (no subject)

[Vo, Trinh (398K)]

Dear Dr. Paulatto,

Thank you very much for the information.

I am interested in using this code and would like to download it.  However, it 
asked for logging in. Does it require to register for an account to download 
the code?  I could not register because the link  “Register New Account”  did 
not work for me.  Only  the link “Log In”  worked, but I do not have user name 
or password to log in.

Thank you,

Trinh  Vo
PhD.
JPL/CalTech

From: <pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>> on behalf 
of Lorenzo Paulatto 
<lorenzo.paula...@impmc.upmc.fr<mailto:lorenzo.paula...@impmc.upmc.fr>>
Reply-To: PWSCF Forum <pw_forum@pwscf.org<mailto:pw_forum@pwscf.org>>
Date: Monday, July 25, 2016 at 12:25 PM
To: PWSCF Forum <pw_forum@pwscf.org<mailto:pw_forum@pwscf.org>>
Subject: [Pw_forum] (no subject)


Dear Quantum-ESPRESSO users,

I'm very proud to announce the first public release of a new code in the 
Quantum-ESPRESSO family. The D3Q code can compute the third derivative of the 
total energy with respect to three generic phonons. The code is much more 
efficient than any finite differences code, using the 2n+1 theorem on top of 
density functional perturbation theory (DFPT). The current release can treat:

  *   insulators, semiconductors and metals

  *   LDA and GGA functionals

  *   k-points

  *   norm conserving pseudopotentials


The third derivatives aren't of much use by themselves, that's why we bundle 
the D3Q code with the thermal2suite of codes to compute intrinsic phonon-phonon 
interactions and solve the Boltzmann transport equation. This suite of codes 
can compute:

  *   phonon lifetime and linewidth from ph-ph interaction

  *   phonon self-energy from the Bubble (thid order) diagram

  *   final state decomposition of phonon decay process, over energy and 
q-points

  *   phonon spectral function

  *   thermal conductivity in the single mode approximation (SMA) of the 
linearized Boltzmann Transport Equation (BTE)

  *   thermal conductivity with exact solution of the BTE. This solution is 
computed using a variational form, minimized via a preconditioned conjugate 
gradient algorithm: guaranteed to converge, usually in less than 10 iterations

  *   inclusion of isotopic disorder and mass substitution defects

  *   effect of grain size and finite transverse dimension (e.g. nanotubes) 
using the Casimir formalism

  *   simultaneous calculation of many temperatures/smearings

  *   in addition to using our force constants from DFPT, we support importing 
3-body force constants computed via finite differences with the thirdorder.py 
code (experimental!)

  *   parallel computing implemented with MPI (with great scalability up to 
thousand of CPUs) and OpenMP (optimal for memory reduction)

You can download the code (to be compiled together with QE 5.4.0) including 
extensive examples, tutorials and manuals from the project website on the 
qe-forge: http://www.qe-forge.org/gf/project/d3q/

We have also set up a specific mailing list for users help requests, available 
at: http://www.qe-forge.org/mailman/listinfo/d3q-users

The main code authors for the D3Q and thermal2 codes are Lorenzo Paulatto, 
Michele Lazzeri, Giorgia Fugallo, Andrea Cepellotti, Tobias Wassmann, Francesco 
Mauri. Contributions, in the form of code, testing or insight, have also come 
from Nicola Marzari, Ion Errea, Raffaello Bianco, Maksim Markov, Nathalie Vast, 
Davide Campi, Guilherme Ribeiro. The original d3.x code, on which the current 
one is based, was also written by Stefano de Gironcoli.

--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   
http://www-int.impmc.upmc.fr/~paulatto/<http://www-int.impmc.upmc.fr/%7Epaulatto/>
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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[Pw_forum] (no subject)

[Lorenzo Paulatto]

Dear Quantum-ESPRESSO users,

I'm very proud to announce the first public release of a new code in the
Quantum-ESPRESSO family. The *D3Q* code can compute the third derivative of
the total energy with respect to three generic phonons. The code is much
more efficient than any finite differences code, using the 2n+1 theorem on
top of density functional perturbation theory (DFPT). The current release
can treat:

   -

   insulators, semiconductors and metals
   -

   LDA and GGA functionals
   -

   k-points
   -

   norm conserving pseudopotentials


The third derivatives aren't of much use by themselves, that's why we
bundle the D3Q code with the *thermal2* suite of codes to compute intrinsic
phonon-phonon interactions and solve the Boltzmann transport equation. This
suite of codes can compute:


   -

   *phonon lifetime and linewidth from ph-ph interaction*
   -

   phonon self-energy from the Bubble (thid order) diagram
   -

   final state decomposition of phonon decay process, over energy and
   q-points
   -

   phonon spectral function
   -

   *thermal conductivity in the single mode approximation* (SMA) of the
   linearized Boltzmann Transport Equation (BTE)
   -

   *thermal conductivity with exact solution of the BTE*. This solution is
   computed using a variational form, minimized via a preconditioned conjugate
   gradient algorithm: guaranteed to converge, usually in less than 10
   iterations
   -

   inclusion of isotopic disorder and mass substitution defects
   -

   effect of grain size and finite transverse dimension (e.g. nanotubes)
   using the Casimir formalism
   -

   simultaneous calculation of many temperatures/smearings
   -

   in addition to using our force constants from DFPT, we support importing
   3-body force constants computed via finite differences with the
   thirdorder.py code (experimental!)
   -

   parallel computing implemented with MPI (with great scalability up to
   thousand of CPUs) and OpenMP (optimal for memory reduction)

You can download the code (to be compiled together with QE 5.4.0) including
extensive examples, tutorials and manuals from the project website on the
qe-forge: http://www.qe-forge.org/gf/project/d3q/

We have also set up a specific mailing list for users help requests,
available at: http://www.qe-forge.org/mailman/listinfo/d3q-users

The main code authors for the D3Q and thermal2 codes are Lorenzo Paulatto,
Michele Lazzeri, Giorgia Fugallo, Andrea Cepellotti, Tobias Wassmann,
Francesco Mauri. Contributions, in the form of code, testing or insight,
have also come from Nicola Marzari, Ion Errea, Raffaello Bianco, Maksim
Markov, Nathalie Vast, Davide Campi, Guilherme Ribeiro. The original d3.x
code, on which the current one is based, was also written by Stefano de
Gironcoli.

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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Re: [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden

[Dae Kwang Jun]

It is possible that the number of atoms and nat do not match.

On Thursday, 21 July 2016, Phanikumar Pentyala 
wrote:

> There are *TWO* possible mistakes for this problem
>
> 1. In *ATOMIC_SPECIES* section may you forgot mentioning of one of element
>
> 2. Number of atomic coordinates (cartesian) greater than the *nat* option
>
>
>
> Regards
> Phanikumar
>
> On Thu, Jul 21, 2016 at 1:03 PM, Matteo Cococcioni  > wrote:
>
>> open your input file and check the atomic positions. there is something
>> wrong there. maybe you forgot to specify the atomic species, or something
>> else the code expects to find. I typically get this error when I fail to
>> append the file with positions. I'm not sure this is the error you get if
>> you indicate a wrong number of atoms. check that too.
>>
>> hope this helps.
>>
>> Matteo
>>
>> On Thu, Jul 21, 2016 at 9:03 AM, Md Mahabul Islam > > wrote:
>>
>>> Hi pwscf users & developers,
>>> I am trying to relax a silver atom with vacancy but while reading the
>>> input file I am getting  "wrong number of columns in Atomic positions
>>> error".The atomic positions were created from Xcrysden for 2x2x2 supercell
>>> (asymmetric unit).
>>> Any help regarding this will be highly appreciated.
>>> Thank you,
>>> *Md Mahabul Islam*
>>> *PhD Candidate*
>>>
>>> *Department of Physics,*
>>>
>>>
>>> *Indian Institute of Technology Madras,Chennai-600036, India*Mobile- +91
>>> 9087297118/+91-9593148106
>>>
>>> ___
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>>>
>>
>>
>> ___
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>
>
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Re: [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden

[Phanikumar Pentyala]

There are *TWO* possible mistakes for this problem

1. In *ATOMIC_SPECIES* section may you forgot mentioning of one of element

2. Number of atomic coordinates (cartesian) greater than the *nat* option



Regards
Phanikumar

On Thu, Jul 21, 2016 at 1:03 PM, Matteo Cococcioni  wrote:

> open your input file and check the atomic positions. there is something
> wrong there. maybe you forgot to specify the atomic species, or something
> else the code expects to find. I typically get this error when I fail to
> append the file with positions. I'm not sure this is the error you get if
> you indicate a wrong number of atoms. check that too.
>
> hope this helps.
>
> Matteo
>
> On Thu, Jul 21, 2016 at 9:03 AM, Md Mahabul Islam 
> wrote:
>
>> Hi pwscf users & developers,
>> I am trying to relax a silver atom with vacancy but while reading the
>> input file I am getting  "wrong number of columns in Atomic positions
>> error".The atomic positions were created from Xcrysden for 2x2x2 supercell
>> (asymmetric unit).
>> Any help regarding this will be highly appreciated.
>> Thank you,
>> *Md Mahabul Islam*
>> *PhD Candidate*
>>
>> *Department of Physics,*
>>
>>
>> *Indian Institute of Technology Madras,Chennai-600036, India*Mobile- +91
>> 9087297118/+91-9593148106
>>
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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Re: [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden

[Matteo Cococcioni]

open your input file and check the atomic positions. there is something
wrong there. maybe you forgot to specify the atomic species, or something
else the code expects to find. I typically get this error when I fail to
append the file with positions. I'm not sure this is the error you get if
you indicate a wrong number of atoms. check that too.

hope this helps.

Matteo

On Thu, Jul 21, 2016 at 9:03 AM, Md Mahabul Islam 
wrote:

> Hi pwscf users & developers,
> I am trying to relax a silver atom with vacancy but while reading the
> input file I am getting  "wrong number of columns in Atomic positions
> error".The atomic positions were created from Xcrysden for 2x2x2 supercell
> (asymmetric unit).
> Any help regarding this will be highly appreciated.
> Thank you,
> *Md Mahabul Islam*
> *PhD Candidate*
>
> *Department of Physics,*
>
>
> *Indian Institute of Technology Madras,Chennai-600036, India*Mobile- +91
> 9087297118/+91-9593148106
>
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[Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden

[Md Mahabul Islam]

Hi pwscf users & developers,
I am trying to relax a silver atom with vacancy but while reading the input
file I am getting  "wrong number of columns in Atomic positions error".The
atomic positions were created from Xcrysden for 2x2x2 supercell (asymmetric
unit).
Any help regarding this will be highly appreciated.
Thank you,
*Md Mahabul Islam*
*PhD Candidate*

*Department of Physics,*


*Indian Institute of Technology Madras,Chennai-600036, India*Mobile- +91
9087297118/+91-9593148106
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Monday, July 18, 2016 3:15:48 PM CEST hamed asadi wrote:
> /home/hamed/Desktop/project28/out/pwscf.save/K1

If you issue in a terminal the command
mkdir -p /home/hamed/Desktop/project28/out/pwscf.save/K1
what happens?

kind regards
-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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[Pw_forum] (no subject)

[hamed asadi]

Greetings to all ; 
i run my bands as ban.in input file to plot band structure but i faced 
following error every time: 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 
c_bands: 2 eigenvalues not converged 

ethr = 4.46E-12, avg # of iterations =118.6 

total cpu time spent up to now is 88992.3 secs 

End of band structure calculation 

Number of k-points >= 100: set verbosity='high' to print the bands. 

Writing output data file pwscf.save 

%% 
Error in routine create_directory: (13): 
/home/hamed/Desktop/project28/out/pwscf.save/K1 non existent or non 
writable 
%% 

stopping ... 


and this is my input file: 

 
calculation = 'bands' , 
restart_mode = 'from_scratch' , 
etot_conv_thr = 1.0E-8 , 
forc_conv_thr = 1.0D-8 , 
outdir='/home/hamed/Desktop/project28/out', 
pseudo_dir = '/home/hamed/Desktop/project28/pp', 
wf_collect=.true. 
tprnfor = .true. 
tstress = .true. 
/ 
 
ibrav = 4, 
celldm(1) =23.283769446, 
celldm(3) =1.217393089 , 
nbnd = 140, 
nat = 55, 
ntyp = 6, 
ecutwfc = 35 , 
ecutrho = 280, 
occupations = 'smearing' , 
degauss= 0.01 , 
smearing= 'gaussian', 

/ 
 
conv_thr = 1.D-8 , 

/ 
 
ion_dynamics= 'bfgs' 

/ 
 
cell_dynamics = 'bfgs' , 
cell_factor = 2 
/ 
ATOMIC_SPECIES 
C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF 
B 10.811 B.pbe-n-rrkjus_psl.0.1.UPF 
Cu 63.546 Cu.pbe-dn-rrkjus_psl.0.2.UPF 
O 15.9994 O.pbe-n-rrkjus_psl.0.1.UPF 
H 1.008 H.pbe-rrkjus_psl.0.1.UPF 
S 32.065 S.pbe-n-rrkjus_psl.0.1.UPF 
ATOMIC_POSITIONS (angstrom) 
C 1.253056058 0.728499925 5.793572760 
C 0.020293668 1.433308310 5.779304528 
C 0.013091566 2.851767406 5.833620281 
C -1.214509316 3.567497104 5.800680517 
C -1.220772638 4.988579301 5.840754158 
C -2.445229766 5.704078649 5.783354954 
C -2.439489676 7.124066129 5.803688291 
C -3.672105390 7.836981110 5.783115733 
C -3.672255326 9.262338756 5.785523850 
C -4.906665921 9.975276746 5.780259612 
C 3.723833065 0.728382393 5.784090751 
C 2.488588506 1.449296816 5.827831717 
C 2.489074693 2.860548478 5.930868913 
C 1.230271317 3.565507359 5.970973772 
C 1.199357126 4.960176219 6.133051277 
C 0.005825169 5.685248072 5.986543101 
C 0.024508305 7.128782752 5.958253155 
C -1.197846037 7.834048948 5.849330785 
C -1.204275478 9.263962015 5.800326425 
C -2.437910514 9.975111777 5.781241420 
C 6.186051288 0.726295568 5.737122762 
C 4.957321026 1.432434187 5.757412150 
C 4.965384898 2.850890115 5.791204313 
C 3.748968289 3.565373447 5.928307246 
C 3.781839565 4.958456614 6.069348414 
B 2.501143952 5.705435056 6.582467008 
C 2.488729089 7.196591462 6.101120411 
C 1.264451189 7.867480911 5.968349551 
C 1.254447527 9.277958696 5.828269510 
C 0.022422559 9.979978601 5.778190727 
C 8.649505485 0.730362314 5.730331715 
C 7.418813822 1.437955850 5.716467520 
C 7.421656703 2.857576569 5.713931715 
C 6.192754793 3.566826544 5.757259958 
C 6.199234394 4.988032075 5.791823121 
C 4.972068230 5.684154180 5.924865660 
C 4.952351014 7.128064167 5.921472082 
C 3.712860290 7.866751713 5.948847655 
C 3.722625982 9.277557595 5.821159905 
C 2.488547895 9.982803891 5.790090550 
C 11.112672153 0.727222553 5.749382346 
C 9.879980804 1.438630710 5.727904922 
C 9.878323078 2.858075210 5.734196731 
C 8.650019464 3.569241044 5.718687980 
C 8.650167652 4.992757303 5.739913932 
C 7.424026573 5.703939579 5.759442241 
C 7.416917977 7.123902594 5.785831667 
C 6.174593757 7.833851539 5.825220016 
C 6.181248117 9.264492572 5.791622945 
C 4.954812626 9.980312862 5.775515750 
Cu 1.896423418 5.707377314 9.659955804 
O 2.623028261 5.723778529 8.066088705 
S 1.342254238 5.730256612 11.690703440 
H 2.342160825 5.032112322 12.301434219 
H 0.484635755 4.683834683 11.835704857 
K_POINTS {tpiba} 
151 
0 0 0 1 
0.01 0 0 1 
0.02 0 0 1 
0.03 0 0 1 
0.04 0 0 1 
0.05 0 0 1 
0.06 0 0 1 
0.07 0 0 1 
0.08 0 0 1 
0.09 0 0 1 
0.1 0 0 1 
0.11 0 0 1 
0.12 0 0 1 
0.13 0 0 1 
0.14 0 0 1 
0.15 0 0 1 
0.16 0 0 1 
0.17 0 0 1 
0.18 0 0 1 
0.19 0 0 1 
0.2 0 0 1 
0.21 0 0 1 
0.22 0 0 1 
0.23 0 0 1 
0.24 0 0 1 
0.25 0 0 1 
0.26 0 0 1 
0.27 0 0 1 
0.28 0 0 1 
0.29 0 0 1 
0.3 0 0 1 
0.31 0 0 1 
0.32 0 0 1 
0.33 0 0 1 
0.34 0 0 1 
0.35 0 0 1 
0.36 0 0 1 
0.37 0 0 1 
0.38 0 0 1 
0.39 0 0 1 
0.4 0 0 1 
0.41 0 0 1 
0.42 0 0 1 
0.43 0 0 1 
0.44 0 0 1 
0.45 0 0 1 
0.46 0 0 1 
0.47 0 0 1 
0.48 0 0 1 
0.49 0 0 1 
0.5 0 0 1 
0.49666 0.0066 0 1 
0.49332 0.0132 0 1 
0.48998 0.0198 0 1 
0.48664 0.0264 0 1 
0.4833 0.033 0 1 
0.47996 0.0396 0 1 
0.47662 0.0462 0 1 
0.47328 0.0528 0 1 
0.46994 0.0594 0 1 
0.4666 0.066 0 1 
0.46326 0.0726 0 1 

[Pw_forum] (no subject)

[Elliot sarpong Menkah]

Hello Curt,

Amazon offers cloud HPC services which I think you can sign up for and install 
Quantum Espresso on it for your work. 

Otherwise, another option would that you collaborate with a scientist who has 
resources or can get access to computational resources and also understands the 
science there. He or she then can help you as well as your team of scientist 
with the research work. 

I hope the information is useful.

Regards,
Elliot.

---
Elliot S. MENKAH 
Theoretical and computational Chem Lab
Department of Chemistry
Kwame Nkrumah Uni of Sci & Tech 
PMB, UPO,
Kumasi, Ghana 
Tel: +233(024) 305-5717
Alt email: esmen...@knust.edu.gh
Sent from my iPhone

On 17 Jul 2016, at 10:00 AM, pw_forum-requ...@pwscf.org wrote:

>>> I?m the IS lead for a group of researchers that have been assigned a
>>> project to research material modeling at the molecular level. We have no
>>> internal resources to support this so I?m looking for a cloud service so
>>> I?m looking for an SaaS provider.  Can anyone suggest a provider?
>>> 
>>> 
>>> 
>>> If you have any questions,  please email me. Thanks!


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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

Intel compiler v.13 should work for the latest version of QE as well. It's
not that the latest version of QE needs the latest version of the compiler.
Your problem might also be related to MPI. Try first of all to run on one
processor, with EXACTLY the same job that crashes on 128 processors. Does
the code pass the checks for the consistency of cutoff  (it will stop
anyway because the job is too large to fit into a single CPU)?

Paolo

On Mon, May 23, 2016 at 3:06 PM, Jingyang Wang  wrote:

> Dear Lorenzo, Paolo and others,
>
> Thank you all for your very helpful suggestions! I have tried adding .d0
> after the values for ecutwfc and ecutrho, but the same error persists. The
> compilers for QE 5.4.0 on Stampede are ifort and icc 15.0.2. I compiled QE
> 5.1.2 using the same compilers, but the same error occured again. This
> should confirm that it is a bug related to the compiler. I will try QE
> 5.0.3 since it is compiled by ifort and icc 13.0.2 on Stampede.
>
> --
> Jingyang 'Mark' Wang
> School of Applied and Engineering Physics
> Cornell University
>
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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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[Jingyang Wang]

Dear Lorenzo, Paolo and others,

Thank you all for your very helpful suggestions! I have tried adding .d0
after the values for ecutwfc and ecutrho, but the same error persists. The
compilers for QE 5.4.0 on Stampede are ifort and icc 15.0.2. I compiled QE
5.1.2 using the same compilers, but the same error occured again. This
should confirm that it is a bug related to the compiler. I will try QE
5.0.3 since it is compiled by ifort and icc 13.0.2 on Stampede.

-- 
Jingyang 'Mark' Wang
School of Applied and Engineering Physics
Cornell University
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[Surender Pratap]

Dear users

why the Transmission in ZGNR is proportional to number of layers of unit
cells,is there any physical meaning here.
Please respond


reagrds
Surender Pratap
Research Scholar
Physics Department
BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)...
Mob-7891949445


*Birla Institute of Technology & Science,* Pilani

Pilani 333031, Rajasthan, India
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[Cecil Humphrey Botchway]

Hi There,
I have been trying to run a neb.x calculation with methanol bond breaking i
the zeolite micropore ( the system is composed of 120m atoms). I keep
getting the error below

 %%
 task # 0
 from rdiaghg : error #   818
 S matrix not positive definite
 %%

This is how my input looks like

BEGIN
BEGIN_PATH_INPUT

  restart_mode  = 'from_scratch'
  string_method = 'neb',
  nstep_path= 20,
  ds= 2.D0,
  opt_scheme= "broyden",
  num_of_images = 7,
  k_max = 0.3D0,
  k_min = 0.2D0,
  CI_scheme = "auto",
  path_thr  = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT

  prefix = "TS1"
  outdir = "./tmp/",
  pseudo_dir = "/home/cbotchway/Cecil",
/

  ibrav  = 0,
  nat= 120,
  ntyp   = 5,
  ecutwfc= 40.0D0,
  ecutrho= 240.0D0,
  nspin  = 2,
  starting_magnetization = 0.5D0,
  occupations= "smearing",
  degauss= 0.03D0,
/

  conv_thr= 1.D-6,
  mixing_beta = 0.2D0,
  electron_maxstep =100,
/

/
ATOMIC_SPECIES
O15.99940O.pbe-van_ak.UPF
Si   28.0855Si.pbe-n-van.UPF
Al   26.98154   Al.pbe-n-van.UPF
H 1.00794H.pbe-van_ak.UPF
C12.0107 C.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS (alat)
O6.226694422   1.600275419   2.184924354   0 0 0
O   12.708816022  13.234159993   5.738093626   0 0 0
O   12.828127437   1.545084085   5.281812015   0 0 0
O   12.87634  12.656172642   2.211401393   0 0 0
O6.186293741  13.313766071   1.799333749   0 0 0
O6.443594281   1.023531891   5.767275456   0 0 0
O6.337219443  12.703873910   5.357337611   0 0 0
O   12.941217779   0.939626460   1.796223732   0 0 0
O   15.607357361   8.418020996   5.628934880   0 0 0
I froze the structure of the zeolite by assigning the zeros leaving just
the adsorbates while increasing and decreasing the numbers of processor
cores from
8-16 and still encountered the same error. Any help or advice would be
appreciated.
Thank you in advance
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[wz]

Dear all,


I am trying to calculate the phonon frequency of wurtzite AlN in gamma point?? 
i try to use the input files as PHonon/examples/example01/ in Quantum Espresso. 
The symmetry of wurtzite AlN is C6v, but in the output of my calculation, the 
symmetry is C3v so that the phonon frequency get by my work do not correspond 
with that get by reference.  
I want to know that if there is a way in quantum espresso to specify the 
symmetry? or some other method to get the right symmetry in phonon calculation?
===
pw input 
 
ibrav= 4, celldm(1)= 5.8804, nat= 4, ntyp= 2,
celldm(3) = 1.600724
ecutwfc = 160
 /
 
conv_thr =  1.0d-8
mixing_beta = 0.7
 /
ATOMIC_SPECIES
Al   26.982  Al.pbesol-n-kjpaw_psl.0.1.UPF
N14.007  N.pbesol-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal 
Al  0.33343 0.66687 0.0
Al  0.66627 0.33313 0.5
N   0.33343 0.66687 0.381929994
N   0.66627 0.33313 0.881929994

K_POINTS automatic 
2 2 1 1 1 1  
--
ph input 


phonons of aln at Gamma
 
  tr2_ph=1.0d-14,
  prefix='aln',
  epsil=.true.,
   outdir='/tmp',
   fildyn='aln.dyn',
 /
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Re: [Pw_forum] (no subject)

[Giovanni Cantele]

there are online crystallographic resources to get coordinates of k-points 
(take care of units!), for example:
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=18

QE is also able (as far as I remember not for all lattices, but the Bi2Se3 
trigonal lattice is included!) to recognise
directly labels of special points in the BZ, but for this you should carefully 
read the guide Doc/brillouin_zones.pdf

Which points to select are easily found in published papers on the same 
material.

Giovanni


> On 19 Mar 2016, at 12:44, Abdullahi Lawal  wrote:
> 
> Hello quantum espresso user
> Somebody should help me on how to gets kpoints for band structure of Bi2Se3.
> Abdullahi Lawal
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[Pw_forum] (no subject)

[Abdullahi Lawal]

Hello quantum espresso userSomebody should help me on how to gets kpoints for 
band structure of Bi2Se3.Abdullahi Lawal
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[ilahi asma]

 Hello all,I'm studing The LiF(001) fcc structure.how to choose the lattice 
parameter?? is it the same of the bulk  
Best regards.

 
 Ilahi Asma , Phd.student, UR "Physical Properties of Heterostructures ",
 PhysicsDepartment,Faculty of Sciences Tunis,
 Campus University, 2092 Manar, Tunis,Tunisia.
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[Pw_forum] (no subject)

[ilahi asma]

Please can you be more clear because I don't understand your explanation.Think 
you

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Re: [Pw_forum] (no subject)

[Pascal Boulet]

Hello,

Yes, peak one up in the table at 
https://en.wikipedia.org/wiki/Hexagonal_crystal_system
and go to http://www.cryst.ehu.es
to get symmetry operations.

Pascal

Le 6 janv. 2016 à 07:42, Nasrin zekavat falak  a 
écrit :

> 
> 
> Hi dear
>  pleaz ,Full symmetry of the hexagonal structure to send me.
> Thank you.
> 
> 
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si 
nécessaire.

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Re: [Pw_forum] (no subject)

[Nasrin zekavat falak]

Hi dear
 pleaz ,Full symmetry of the hexagonal structure to send me.
Thank you.

>
>
>
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[Pw_forum] (no subject)

[ilahi asma]

Hello all,I'm studing The LiF(001) fcc structure. I try to stabilize my system 
but my problem is always when I run a job to calculate the K-point 
{(441),(661),(881)} convergence, this  calcul does  not converge.In the scf 
output, I always found this sentence "convergence NOT achived after 100 
iterations : stoping"can you help me ???
Best regards.

 
 Ilahi Asma ,
 phone number:
 216 95 604 127
 Phd.student,
 UR "Physical Properties of Heterostructures ",
 PhysicsDepartment,Faculty of Sciences Tunis,
 Campus University, 2092 Manar, Tunis,Tunisia.
 
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Thursday, December 17, 2015 09:25:26 AM gyanu khatri wrote:
> what is "error in routine adiaghg(707): problem calculating cholesky"? How
> it can be resolved? It arises after 7 cycles of relax calculation.

Dear Gyanu,
it is difficult to say without further details.

kind regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

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[gyanu khatri]

what is "error in routine adiaghg(707): problem calculating cholesky"? How
it can be resolved? It arises after 7 cycles of relax calculation.
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Re: [Pw_forum] (no subject)

[Giovanni Cantele]

> On 01 Dec 2015, at 09:02, Tariq Sami  wrote:
> 
> Dear all,
>  I have a (very basic) question regarding band structure calculations. 
> One requires Fermi energy for band structure calculations but the are two 
> different Fermi energies in the
> scf and nscf outputs. Can anyone please tell which one should i use and 
> what's the basic difference?
> Thanks in advance
> 
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How much do they differ?

Consider that the calculation of the Fermi level requires an integration over a 
fine grid in the BZ. Usually, what one can do is to make a DOS calculation, 
with a much finer k-point grid than in the scf run, and then to use the 
definition of the Fermi level to compute it, that is, the DOS integral from the 
lowest energy to the Fermi level is equal to the total number of electrons in 
your system. However, the value from the scf run should be accurate!

Giovanni



-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele



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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Tuesday, December 01, 2015 08:02:12 AM Tariq Sami wrote:
> Dear all, I have a (very basic) question regarding band structure
> calculations. One requires Fermi energy for band structure calculations but
> the are two different Fermi energies in thescf and nscf outputs. Can anyone
> please tell which one should i use and what's the basic difference?Thanks
> in advance

Dear Tariq,
it is the Fermi energy from the scf calculations that makes sense, especially 
if the band calculation was not performed over a regular grid. This is because 
the Fermi energy fixed by the condition of having a certain number of 
electrons, and the condition can only be enforced properly if the k=points 
form a suitable grid for integrating the Brillouin zone.

I think that if you use calculation="bands" instead of calculation="nscf" the 
Fermi energy should not be printed on output at all, but I may be wrong.

kind regards


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

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Re: [Pw_forum] (no subject)

[Shuai]

For some non-cubic structure, even I increase the density of K points, 
the Nscf still gives different fermi energy level.


but if I didn't use occupations  = 'Tetrahedra' for NSCF, it can produce 
the same Fermi energy level.


I suggest you try to change the occupations in nscf input file.

On 12/01/2015 05:02 PM, Tariq Sami wrote:

Dear all,
 I have a (very basic) question regarding band structure 
calculations.
One requires Fermi energy for band structure calculations but the are 
two different Fermi energies in the
scf and nscf outputs. Can anyone please tell which one should i use 
and what's the basic difference?

Thanks in advance



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--
PhD candidate
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan

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[Pw_forum] (no subject)

[Tariq Sami]

Dear all, I have a (very basic) question regarding band structure 
calculations. 
One requires Fermi energy for band structure calculations but the are two 
different Fermi energies in thescf and nscf outputs. Can anyone please tell 
which one should i use and what's the basic difference?Thanks in advance
 
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[tomy tunde]

Dear Giovanni,I appreciated your corrections you made for me on what i 
send.Sir, i have used visualization software with xcrysden at 2x2x2 but i 
changed the pseudopotential of Mg but it gave me error as shown below 
%%
 task # 0
 from check_atoms : error # 1
 atoms #   1 and #   4 overlap!Sir i need further assistance for it with my 
new scf and xsf file attach
  calculation = 'scf'
  restart_mode='from_scratch'
  prefix='MgB2',
pseudo_dir = '/home/adeniji/espresso-5.0/pseudo/', 
 outdir='./'
/

 ibrav=4,
 celldm(1)=5.845,
 celldm(3)=1.155,
 nat=43,
  ntyp=2,   
 ecutwfc =45.0,
 ecutrho = 450.0,
  occupations= 'smearing',
 degauss= 0.03,
  smearing= 'cold',
 /
  
  mixing_beta = 0.7
 conv_thr =  1.0d-12
/
 ATOMIC_SPECIES
  Mg 24.31  Mg.pbe-sp-rrkjus.UPF
  B  10.81  B.pbe-n-rrkjus.UPF
ATOMIC_POSITIONS  {ANGSTROM}
   Mg    0.00    0.00    0.00
    B   -0.00    1.7857663930    1.7661255920
    B    1.5465197830    0.8928986620    1.7661255920
   Mg    0.00    0.00    3.5724606980
    B   -0.00    1.7857663930    5.3385862900
    B    1.5465197830    0.8928986620    5.3385862900
   Mg    0.00    0.00    7.1449213960
   Mg   -1.5465197830    2.6786508380    0.00
    B   -1.5465197830    4.4644172310    1.7661255920
    B   -0.00    3.5715495000    1.7661255920
   Mg   -1.5465197830    2.6786508380    3.5724606980
    B   -1.5465197830    4.4644172310    5.3385862900
    B   -0.00    3.5715495000    5.3385862900
   Mg   -1.5465197830    2.6786508380    7.1449213960
   Mg   -3.0930395660    5.3573016760    0.00
   Mg   -3.0930395660    5.3573016760    3.5724606980
   Mg   -3.0930395660    5.3573016760    7.1449213960
   Mg    3.0930395650    0.00    0.00
    B    3.0930395650    1.7857663930    1.7661255920
    B    4.6395593480    0.8928986620    1.7661255920
   Mg    3.0930395650    0.00    3.5724606980
    B    3.0930395650    1.7857663930    5.3385862900
    B    4.6395593480    0.8928986620    5.3385862900
   Mg    3.0930395650    0.00    7.1449213960
   Mg    1.5465197820    2.6786508380    0.00
    B    1.5465197820    4.4644172310    1.7661255920
    B    3.0930395650    3.5715495000    1.7661255920
   Mg    1.5465197820    2.6786508380    3.5724606980
    B    1.5465197820    4.4644172310    5.3385862900
    B    3.0930395650    3.5715495000    5.3385862900
   Mg    1.5465197820    2.6786508380    7.1449213960
   Mg   -0.10    5.3573016760    0.00
   Mg   -0.10    5.3573016760    3.5724606980
   Mg   -0.10    5.3573016760    7.1449213960
   Mg    6.1860791300    0.00    0.00
   Mg    6.1860791300    0.00    3.5724606980
   Mg    6.1860791300    0.00    7.1449213960
   Mg    4.6395593470    2.6786508380    0.00
   Mg    4.6395593470    2.6786508380    3.5724606980
   Mg    4.6395593470    2.6786508380    7.1449213960
   Mg    3.0930395640    5.3573016760    0.00
   Mg    3.0930395640    5.3573016760    3.5724606980
   Mg    3.0930395640    5.3573016760    7.1449213960
K_POINTS {automatic}
12 12 6 0 0 0
Thanks your assistanceADENIJI RASAKI IDOWU
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[Pw_forum] (no subject)

[tomy tunde]

Dear All,
 I tried to build a supercell with VESTA for MgB2 and I was have this error.
%%
    task #        0
    from cdiaghg : error #      129
    diagonalization (ZHEGV*) failed
 
Although, I tried to fixed the problem based on past post on this medium
but it seems to be a difficult task.

Initial, I did some electronic structure calculations base on three atomic
positions which are in agreement with previous works on it. However, the
problem started when I tried to build a supercell of 30 atoms with VESTA
in order for me to dope it with other element, I was having this error
message posted above. I will appreciate if anyone can tell me what is
wrong with my input file or how I can go about solving this particular
task. I appreciate all your kind gesture as I await your response. The
input file is given below:


      calculation = 'scf'
      restart_mode='from_scratch'
      prefix='MgB2',
pseudo_dir = '/home/work/espresso-5.0/pseudo/',
    outdir='./'
/

    ibrav=4,
    celldm(1)=11.66,
    celldm(3)=1.14,
    nat=30,
      ntyp=2,
    ecutwfc =35.0,
      ecutrho =350.0,
      occupations= 'smearing',
    degauss= 0.03,
      smearing= 'cold',
 /
  
      mixing_beta = 0.7
    conv_thr =  1.0d-12
    diagonalization = 'cg'
/
 ATOMIC_SPECIES
  Mg 24.3 Mg.pbe-n-rrkjus.UPF
  B  10.8 B.pbe-n-rrkjus.UPF
ATOMIC_POSITIONS  {angstrom}
Mg          0.00  0.00  0.00
Mg          -0.00  -0.00  1.00
Mg          -0.00  1.00  0.00
Mg          -0.00  1.00  1.00
Mg          1.00  0.00  0.00
Mg          1.00  -0.00  1.00
Mg          1.00  1.00  0.00
Mg          1.00  1.00  1.00
B          -0.00  0.577350  0.571000
B            1.00  0.577350  0.571000
B            0.422650  0.422650  0.571000
B            0.577350  0.00  0.571000
B            0.577350  1.00  0.571000
B          -0.00  0.422650  0.571000
B            1.00  0.422650  0.571000
B            0.577350  0.577350  0.571000
B            0.422650  0.00  0.571000
B            0.422650  1.00  0.571000
B            0.50  0.288680  0.571000
B            0.711320  0.211320  0.571000
B            0.788680  0.50  0.571000
B            0.50  0.711320  0.571000
B            0.288680  0.788680  0.571000
B            0.211320  0.50  0.571000
B            0.711320  0.50  0.571000
B            0.788680  0.288680  0.571000
B            0.50  0.211320  0.571000
B            0.288680  0.50  0.571000
B            0.211320  0.711320  0.571000
B            0.50  0.788680  0.571000
K_POINTS {automatic}
18 18 9 0 0 0


With best regards,Adeniji Rasaki idowurskaden...@yahoo.com

 
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[Pw_forum] (no subject)

[Anton Kozhevnikov]

Dear Colleagues!

If you, by chance, happen to know a person who is interested in the
post-docroal position with the emphasis on developing electronic structure
codes, this may be a good opportunity for him/her:
https://pub.refline.ch/845721/4086/++publications++/1/index.html


Group of Prof. Thomas Schulthess is looking for a candidate to work on
full-potential and pseudopotential codes.  This is collaborative work
within the accepted proposal of HORIZON 2020 - eINFRA call for a Centre of
Excellence (CoE) for computing applications. The work location is in Zurich.


With kind regards,

Anton.


——

Dr. Anton Kozhevnikov

Computational Scientist

Scientific Community Engagement @ CSCS

Phone: +41 (0) 91 610 8230

anton.kozhevni...@cscs.ch
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Re: [Pw_forum] (no subject)

[Ari P Seitsonen]

PS Sorry, I forgot: Based on your input "outdir='/root/Desktop/out/ceo2'" 
I am afraid that you are running Quantum ESPRESSO with the account 
'root'... This should never be done! One should only use the maintenance 
account for maintenance, not for running codes.


-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Thu, 6 Aug 2015, Mahya Zare wrote:




On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare  wrote:

Dear Users 
Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=
5.411A, C=15.0A, space group fm3m (225) 
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not

 looks ok. Please help me for makes pwscf
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Re: [Pw_forum] (no subject)

[Ari P Seitsonen]

Dear Mahya Zare,

 1) Please read the instructions on how to post to this forum, in 
particular the part on affiliation; next, an approriate title; 
furthermore, please do not repost the same email several times a day: 
Patience :)


 2) Please learn how to extract single layers from the bulk structure; 
personally I would say that it should not be the duty of the other people 
to build the system for you, in particular in this case that looks quite 
trivial. Is the system CeO2? I would start by constructing the bulk cell, 
looking at the coordinates of the atoms in a single layer and then 
extracting those. I can also warmly recommend calculating them with pencil 
and paper, later you will understand the structure, the symmetries etc 
much better.


 3) Good Luck! :)

Greetings from Sunny Montrouge,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Thu, 6 Aug 2015, Mahya Zare wrote:




On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare  wrote:

Dear Users 
Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=
5.411A, C=15.0A, space group fm3m (225) 
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not

 looks ok. Please help me for makes pwscf



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[Pw_forum] (no subject)

[Mahya Zare]

relax.in
Description: Binary data
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Re: [Pw_forum] (no subject)

[Mahya Zare]

On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare  wrote:

> Dear Users
> Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters 
> a=5.411A, C=15.0A, space group fm3m (225)
> and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not 
> looks ok. Please help me for makes pwscf
>
>


relax.in
Description: Binary data
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[Pw_forum] (no subject)

[Mahya Zare]

Dear Users
Kindly help me how to make Ceo2 nano sheet. I used the lattice
parameters a=5.411A, C=15.0A, space group fm3m (225)
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which
are not looks ok. Please help me for makes pwscf
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Re: [Pw_forum] (no subject)

[nazari]

> Hi
>
> I trying to run the following command
>
> mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out
>
> but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and
> accessible in "pseudo" folder, but still have the same error.
 Some times during the dwnload extesion of file changes or something like
text appended end of the file. Please check it again
>
> Please help
>
> Attached is the "CRASH" and "6x6-6+6H+F.scf.out" files
>
> --
> Mohammed
>
> --
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
>
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Re: [Pw_forum] (no subject)

[dario rocca]

Hello,
first of all is the variable Q_ESP_DIR properly set up during the run? It
doesn't seem that that is the case
Just give the explict path to the pseudopotential
Best,
Dario Rocca

On Tue, Aug 4, 2015 at 4:56 PM, mohammed shambakey 
wrote:

> Hi
>
> I trying to run the following command
>
> mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out
>
> but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and
> accessible in "pseudo" folder, but still have the same error.
>
> Please help
>
> Attached is the "CRASH" and "6x6-6+6H+F.scf.out" files
>
> --
> Mohammed
>
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Re: [Pw_forum] (no subject)

[Bahadır salmankurt]

Hi mohammed

please recheck input file whether there is a missing command or not. also
you can attach input file here to understand problem.

bests
Bahadir

2015-08-04 17:56 GMT+03:00 mohammed shambakey :

> Hi
>
> I trying to run the following command
>
> mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out
>
> but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and
> accessible in "pseudo" folder, but still have the same error.
>
> Please help
>
> Attached is the "CRASH" and "6x6-6+6H+F.scf.out" files
>
> --
> Mohammed
>
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[Pw_forum] (no subject)

[mohammed shambakey]

Hi

I trying to run the following command

mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out

but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and
accessible in "pseudo" folder, but still have the same error.

Please help

Attached is the "CRASH" and "6x6-6+6H+F.scf.out" files

-- 
Mohammed


6x6-6+6H+F.scf.out
Description: Binary data


CRASH
Description: Binary data
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[Pw_forum] (no subject)

[Anup Shakya]

Dear All,

   I have plotted the band structure of a perovskite material with Pnma
space group along the high symmetry points of the Brillouin zone. However,
I also want to plot the picture of the Brillouin zone along with the
coordinate of high symmetry points.

Is it possible to do this in Quantum espresso, or is there any free
software with the help of which I can plot the Brillouin zone?


Yours sincerely,
Anup Pradhan Sakhya
SRF, Bose Institute
Kolkata
India
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[Pw_forum] (no subject)

[ashkan shekaari]

Dear users
What is the difference between cell temperature and ion temperature in cp ?
Should I consider both of them for the purpose of increasing temperature of
a crystal?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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[Pw_forum] (no subject)

[ashkan shekaari]

Dear users
For a cp run, how one can tune parameters such as emass , emass cutoff,
fnosep, fnoseh?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

On Wed, Jul 22, 2015 at 9:13 PM, ashkan shekaari  wrote:

> If I import van der Waals correction grimme dftd2 to relaxation of a
> system, get relaxed position, then run a scf calculation without this
> correction and then run a phonon calculation, is it a right calculation?
>
no. More exactly: it is a "right" calculation, performed on a structure
that is not the equilibrium one, so phonons are not correct

Paolo

> Or I have to consider the correction for all calculations?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
>
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-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] (no subject)

[ashkan shekaari]

Dear we users
If I import van der Waals correction grimme dftd2 to relaxation of a
system, get relaxed position, then run a scf calculation without this
correction and then run a phonon calculation, is it a right calculation?
Or I have to consider the correction for all calculations?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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Re: [Pw_forum] (no subject)

[ashkan shekaari]

Dear Giannozzi
Is a mos2 bilayer an inhomogeneous system?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jul 20, 2015 12:47 AM, "Paolo Giannozzi"  wrote:

> A system with a strongly inhomogeneous charge density (e.g. a surface)
>
> Paolo
>
> On Sun, Jul 19, 2015 at 7:57 PM, ashkan shekaari 
> wrote:
>
>> What is the meaning of highly inhomogeneous system?
>>
>> Kind regards
>> Ashkan Shekaari
>> Tell: +98 933 459 7122; +98 921 346 7384
>> On Jul 19, 2015 10:20 PM, "ashkan shekaari"  wrote:
>>
>>> Dear users
>>> Can I use local-TF for mono layer and bilayer mos2?
>>>
>>> Kind regards
>>> Ashkan Shekaari
>>> Tell: +98 933 459 7122; +98 921 346 7384
>>>
>>> ___
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>>
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>>
>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

A system with a strongly inhomogeneous charge density (e.g. a surface)

Paolo

On Sun, Jul 19, 2015 at 7:57 PM, ashkan shekaari  wrote:

> What is the meaning of highly inhomogeneous system?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
> On Jul 19, 2015 10:20 PM, "ashkan shekaari"  wrote:
>
>> Dear users
>> Can I use local-TF for mono layer and bilayer mos2?
>>
>> Kind regards
>> Ashkan Shekaari
>> Tell: +98 933 459 7122; +98 921 346 7384
>>
>> ___
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>>
>
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-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] (no subject)

[Lorenzo Paulatto]

On Sunday, July 19, 2015 10:20:10 PM ashkan shekaari wrote:
> Dear users
> Can I use local-TF for mono layer and bilayer mos2?
> 

yes

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115
4 place Jussieu 75252 Paris Cédex 05


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Re: [Pw_forum] (no subject)

[ashkan shekaari]

What is the meaning of highly inhomogeneous system?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jul 19, 2015 10:20 PM, "ashkan shekaari"  wrote:

> Dear users
> Can I use local-TF for mono layer and bilayer mos2?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
>
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[Pw_forum] (no subject)

[ashkan shekaari]

Dear users
Can I use local-TF for mono layer and bilayer mos2?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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Re: [Pw_forum] (no subject)

[Giuseppe Mattioli]

Dear unknown User

Please sign always the posts to this forum with name and scientific affiliation.

> I need help on pseudopotential

What kind of help?

Regards

Giuseppe


On Wednesday, July 15, 2015 07:25:00 AM tomy tunde wrote:
> I need help on pseudopotential for MgB2 attach with input file


- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.


   Giuseppe Mattioli
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10
   I 00015 - Monterotondo Stazione (RM), Italy
   Tel + 39 06 90672836 - Fax +39 06 90672316
   E-mail: 
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012

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[Pw_forum] (no subject)

[tomy tunde]

I need help on pseudopotential for MgB2 attach with input file 



MgB2.scf.in
Description: Binary data
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Re: [Pw_forum] (no subject)

[Bramha Pandey]

Dear Suryakant,
Firstly, you should dig out some information and tutorials before going for
serious calculation.
All tutorials and information are given at official Q-E site.
As Prof. Paolo has given you hints, but information providing by you is not
much clear.
BUT i think it will be installed. and follow the following steps:
1) See whether executables files are generated in the bin directory in
espresso-5.2.0/ folder.
2) change the environment_variable file and try to run some examples
available in PW/examples( recommended for you ).

See and check...Once again, More reading (regarding issue) and exploring
(searching contents on Q-E forum or other resources), people become more
goal oriented and problem solver by self.


-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Thu, Jul 9, 2015 at 5:31 PM, Surykant Mishra 
wrote:

> while doing make all in espresso folder i am getting
>
>
> make[6]: Leaving directory `/home/stm/espresso-5.2.0/PW/tools'
> make[5]: Leaving directory `/home/stm/espresso-5.2.0/PW'
> make[4]: Leaving directory `/home/stm/espresso-5.2.0'
> make[3]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra/src'
> make[2]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra'
> touch make-xspectra
> make[1]: Leaving directory `/home/stm/espresso-5.2.0/install'
> stm@stm:~/espresso-5.2.0$
>
> then what i have to do
> i am a fresh learner so guide me if you can
> Thanks in advance
>
> Thanks & regards
> Suryakant Mishra
> Indian Institute of Technology Indore
>
> On Thu, Jul 9, 2015 at 5:26 PM, Paolo Giannozzi 
> wrote:
>
>> If you keep asking the same question without explaining what doesn't
>> work: no, nobody can help you
>>
>> On Thu, Jul 9, 2015 at 1:54 PM, Surykant Mishra > > wrote:
>>
>>> Can anybody help me for installation of 'Quantum Espresso 5.2'
>>>
>>>
>>>
>>>
>>>
>>> Thanks & regards
>>> Suryakant Mishra
>>> Indian Institute of Technology Indore
>>>
>>> ___
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>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Paolo Giannozzi, Dept. Chemistry,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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Re: [Pw_forum] (no subject)

[Surykant Mishra]

while doing make all in espresso folder i am getting


make[6]: Leaving directory `/home/stm/espresso-5.2.0/PW/tools'
make[5]: Leaving directory `/home/stm/espresso-5.2.0/PW'
make[4]: Leaving directory `/home/stm/espresso-5.2.0'
make[3]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra/src'
make[2]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra'
touch make-xspectra
make[1]: Leaving directory `/home/stm/espresso-5.2.0/install'
stm@stm:~/espresso-5.2.0$

then what i have to do
i am a fresh learner so guide me if you can
Thanks in advance

Thanks & regards
Suryakant Mishra
Indian Institute of Technology Indore

On Thu, Jul 9, 2015 at 5:26 PM, Paolo Giannozzi 
wrote:

> If you keep asking the same question without explaining what doesn't work:
> no, nobody can help you
>
> On Thu, Jul 9, 2015 at 1:54 PM, Surykant Mishra 
> wrote:
>
>> Can anybody help me for installation of 'Quantum Espresso 5.2'
>>
>>
>>
>>
>>
>> Thanks & regards
>> Suryakant Mishra
>> Indian Institute of Technology Indore
>>
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>>
>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

If you keep asking the same question without explaining what doesn't work:
no, nobody can help you

On Thu, Jul 9, 2015 at 1:54 PM, Surykant Mishra 
wrote:

> Can anybody help me for installation of 'Quantum Espresso 5.2'
>
>
>
>
>
> Thanks & regards
> Suryakant Mishra
> Indian Institute of Technology Indore
>
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>



-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] (no subject)

[Surykant Mishra]

Can anybody help me for installation of 'Quantum Espresso 5.2'





Thanks & regards
Suryakant Mishra
Indian Institute of Technology Indore
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Re: [Pw_forum] (no subject)

[Paolo Giannozzi]

QE with meta-GGA functionals is very unstable, due to numerical problems of
uncler origin (or maybe the origin is clear, it is the solution that is not)

Paolo

On Tue, Jul 7, 2015 at 6:22 PM, Khalid Ibne Masood Khalid  wrote:

> Dear Researchers,
> I was trying to calculate the band gap of a 2D material using 'TB09'
> metaGGA. I have successfully installed libxc and linked it with quantum
> espresso, but upon running the pw.x file, it shows:
>
>  Error in routine cdiaghg (189):
>  S matrix not positive definite
>
> I have seen that it was already reported in the link:
> http://qe-forge.org/pipermail/pw_forum/2012-September/099746.html, and it
> was suggested to use less number of processors, so I have used only 1
> processor, but still the problem persists.
>
> I am using C.pz-vbc.UPF pseudo-potential and the quantum espresso version
> is 5.2.0 installed with intel mkl library.
>
> Thank you.
>
> Khalid Ibne Masood
> M.Sc student
> BUET
>
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>



-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] (no subject)

[Khalid Ibne Masood Khalid]

Dear Researchers,
I was trying to calculate the band gap of a 2D material using 'TB09'
metaGGA. I have successfully installed libxc and linked it with quantum
espresso, but upon running the pw.x file, it shows:

 Error in routine cdiaghg (189):
 S matrix not positive definite

I have seen that it was already reported in the link:
http://qe-forge.org/pipermail/pw_forum/2012-September/099746.html, and it
was suggested to use less number of processors, so I have used only 1
processor, but still the problem persists.

I am using C.pz-vbc.UPF pseudo-potential and the quantum espresso version
is 5.2.0 installed with intel mkl library.

Thank you.

Khalid Ibne Masood
M.Sc student
BUET
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[Pw_forum] (no subject)

[ashkan shekaari]

Dear users
Is it possible to make mos2 mono layer in a cubic lattice?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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[Pw_forum] (no subject)

[Surender Pratap]

I want to compare my results with QE results can any body share with me
input file of GNR's results of EK ,DOS and conductance curves.I shall be
highly thankful .


regards

Surender Pratap
Research Scholar
Physics Department
BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)...
Mob-7891949445


*Birla Institute of Technology & Science,* Pilani

Pilani 333031, Rajasthan, India
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[Pw_forum] (no subject)

[ashkan shekaari]

Dear users
I have a 3 atom unit cell and I am going to calculate the melting
temperature using the Lindemann criteria. In this criteria there is a mass
M and a r0 . but I have 3 atoms and 3 mean square displacements. What
should I do?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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Re: [Pw_forum] (no subject)

[Sanjeev Gupta]

hello, monolayer is 2D structure hence it need 4*4*1.



On Wed, Jul 1, 2015 at 3:56 PM, ashkan shekaari  wrote:

> Dear users
> Does the 4*4*4 q mesh result in values different from 4*4*1 for a
> monolayer?
> Which is true or more exact?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
>
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-- 
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] (no subject)

[ashkan shekaari]

Dear users
Does the 4*4*4 q mesh result in values different from 4*4*1 for a monolayer?
Which is true or more exact?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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[Pw_forum] (no subject)

[Joydev De]

Dear forum
 I want to use external charge density in nscf calculation. How I do
this? Please give me a suggestion .

 with best regards
 Joydev De

-- 
Joydev De
School of Physical Sciences
National Institute of Science Education and Research
IOP Campus, Sachivalay Marg
Bhubaneswar, Odisha - 751005.
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[Hamidreza Nezhadhajesmaile]

 email not send for me
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[Pw_forum] (no subject)

[Nasrin zekavat falak]

Dear All,

I am a beginner in quantum espresso.
I'm on a hybrid graphene and Tio2 research.I want input files for titanium,
graphene, and their hybrids each one separately.Because it did not answer
my performances.


Information code: espersso 4.3.2

Information system:lenovo.ideapadz510.cori7.


thank you.
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Re: [Pw_forum] (no subject)

[saswata halder]

Dear All,

I am a beginner in quantum espresso. I am trying to perform phonon
calculation for SrTiO3. I am able to perform the calculations but I am
not able to reproduce the results for SrTiO3 which are already
published in PHYSICAL REVIEW B 83, 134108 (2011).

http://journals.aps.org/prb/pdf/10.1103/PhysRevB.83.134108

The input file for relax is given below.

 
calculation='relax',
restart_mode='restart',
prefix='ST'
pseudo_dir = '/home/quantum/quantum/potentials/',
outdir='./'
tstress=.true.
tprnfor=.true.
wf_collect=.true.
nstep=1000
etot_conv_thr=1.0D-8
forc_conv_thr=1.0D-6
disk_io='high'
 /
 
ibrav = 1, celldm(1) =7.38, nat = 5, ntyp= 3,
ecutwfc = 40.0, ecutrho=600, occupations='fixed',
smearing='gaussian', degauss=0.01
 /
 
diagonalization='cg',
mixing_mode='plain',
mixing_beta = 0.7D0
conv_thr =  1.0D-9
electron_maxstep=1000
 /

/
ATOMIC_SPECIES
 Sr  87.620  Sr.pbe-mt_fhi.UPF
 Ti  47.867  Ti.pbe-mt_fhi.UPF
 O   15.999  O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
 Sr 0.00 0.00 0.00 0 0 0
 Ti 0.50 0.50 0.50 0 0 0
 O  0.50 0.50 0.00 0 0 0
 O  0.00 0.50 0.50 0 0 0
 O  0.50 0.00 0.50 0 0 0
K_POINTS automatic
  6 6 6   0 0 0

The input file for phonon is given below:

phonons of ST at Gamma
 
  tr2_ph=1.0d-14,
  prefix='ST',
  epsil=.true.,
  amass(1)=87.620,
  amass(2)=47.867,
  amass(3)=15.999,
  outdir='./'
  fildyn='ST.dynG',
 /
0.0 0.0 0.0
The frequencies obtained are given below:

 omega(  1 -  3) = 35.5  [cm-1]   -->  T_1u G_15  G_4- I
 omega(  4 -  6) =151.8  [cm-1]   --> T_1u G_15  G_4- I
 omega(  7 -  9) =187.0  [cm-1]   --> T_1u G_15  G_4- I
 omega( 10 - 12) =213.6  [cm-1]   --> T_2u G_25  G_5-
 omega( 13 - 15) =600.7  [cm-1]   --> T_1u G_15  G_4- I

I also carried out phonon calculations using the volume cell
relaxation. the input files for both vc-relax and phonon are:

 
calculation='vc-relax',
restart_mode='restart',
prefix='ST'
pseudo_dir = '/home/quantum/quantum/potentials/',
outdir='./'
tstress=.true.
tprnfor=.true.
verbosity='high'
wf_collect=.true.
nstep=1000
etot_conv_thr=1.0D-8
forc_conv_thr=1.0D-6
disk_io='high'
 /
 
ibrav = 1, celldm(1) =7.38, nat = 5, ntyp= 3,
ecutwfc = 40.0, ecutrho=500, occupations='fixed',
smearing='gaussian', degauss=0.01
 /
 
diagonalization='cg',
mixing_mode='plain',
mixing_beta = 0.7D0
conv_thr =  1.0D-9
electron_maxstep=1000
 /

ion_dynamics='bfgs'
/

cell_dynamics='bfgs',
press=2.0,
press_conv_thr=0.5,
/
ATOMIC_SPECIES
 Sr  87.620  Sr.pbe-mt_fhi.UPF
 Ti  47.867  Ti.pbe-mt_fhi.UPF
 O   15.999  O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
 Sr 0.00 0.00 0.00 0 0 0
 Ti 0.50 0.50 0.50 0 0 0
 O  0.50 0.50 0.00 0 0 0
 O  0.00 0.50 0.50 0 0 0
 O  0.50 0.00 0.50 0 0 0
K_POINTS automatic
  6 6 6   1 1 1

phonons of ST at Gamma by anup
 
  tr2_ph=1.0d-14,
  prefix='ST',
  epsil=.true.,
  amass(1)=87.620,
  amass(2)=47.867,
  amass(3)=15.999,
  outdir='./'
  fildyn='ST.dynG',
 /
0.0 0.0 0.0

the output for phonon frequencies as obtained is given below:


 omega(  1 -  3) =   -628.3  [cm-1]   --> T_2u G_25  G_5-
 omega(  4 -  6) =   -615.5  [cm-1]   --> T_1u G_15  G_4- I
 omega(  7 -  9) =   -375.6  [cm-1]   --> T_1u G_15  G_4- I
 omega( 10 - 12) =190.2  [cm-1]   --> T_1u G_15  G_4- I
 omega( 13 - 15) =811.8  [cm-1]   --> T_1u G_15  G_4- I

I have carried out both the relax and volume cell relaxations and have
obtained two different results in the phonon mode calculations. Both
the results are not matching with reported results for SrTiO3.
Could you please suggest as to which of the methods is applicable to
SrTiO3 system so as to provide me with more accurate results.

Thanking you,

With Regards.

Saswata Halder.





















On Mon, May 11, 2015 at 2:36 PM, saswata halder  wrote:
> Thank you sir,
>
> I'll try and do it as soon as possible
>
> On Mon, May 11, 2015 at 2:31 PM, George Amolo  
> wrote:
>> Hello Saswata,
>>
>> Good day. It will be nice if you attach the input script so that members of
>> the forum can help you.
>>
>> george
>> University of Eldoret, Kenya
>>
>> On Mon, May 11, 2015 at 11:39 AM, saswata halder  wrote:
>>>
>>> Dear Users,
>>>
>>> I am sort of a beginner in quantum espresso and i am working with a
>>> perovskite system. I have tried both scf and relax calculations for
>>> SrTiO3. the forces are shown to be zero. But i am quite unsure about
>>> the value of pressure that is optimum for a relaxed structure.
>>>
>>> I request you to please help me on this matter.
>>> I apologize if my question is ill-framed.
>>>
>>> Thanking you,
>>>
>>> Saswata Halder.
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>>> 

Re: [Pw_forum] (no subject)

[saswata halder]

Thank you sir,

I'll try and do it as soon as possible

On Mon, May 11, 2015 at 2:31 PM, George Amolo  wrote:
> Hello Saswata,
>
> Good day. It will be nice if you attach the input script so that members of
> the forum can help you.
>
> george
> University of Eldoret, Kenya
>
> On Mon, May 11, 2015 at 11:39 AM, saswata halder  wrote:
>>
>> Dear Users,
>>
>> I am sort of a beginner in quantum espresso and i am working with a
>> perovskite system. I have tried both scf and relax calculations for
>> SrTiO3. the forces are shown to be zero. But i am quite unsure about
>> the value of pressure that is optimum for a relaxed structure.
>>
>> I request you to please help me on this matter.
>> I apologize if my question is ill-framed.
>>
>> Thanking you,
>>
>> Saswata Halder.
>> ___
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>
>
>
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Re: [Pw_forum] (no subject)

[George Amolo]

Hello Saswata,

Good day. It will be nice if you attach the input script so that members of
the forum can help you.

george
University of Eldoret, Kenya

On Mon, May 11, 2015 at 11:39 AM, saswata halder  wrote:

> Dear Users,
>
> I am sort of a beginner in quantum espresso and i am working with a
> perovskite system. I have tried both scf and relax calculations for
> SrTiO3. the forces are shown to be zero. But i am quite unsure about
> the value of pressure that is optimum for a relaxed structure.
>
> I request you to please help me on this matter.
> I apologize if my question is ill-framed.
>
> Thanking you,
>
> Saswata Halder.
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