[QE-users] Tutorial on high-throughput computations using AiIDA: deadline approaching

[Giovanni Pizzi]

Dear all,

we would like to remind you that the deadline of the following AiiDA 
tutorial is approaching (April 30th).
In the tutorial, the AiiDA developers will explain how to use the AiiDA 
code (in combination with a number of quantum codes, including Quantum 
ESPRESSO) to perform high-throughput computations, with particular focus 
also on the new features of the new AiiDA version. The tutorial also 
includes two talks on actual high-throughput research projects using 
AiiDA (see below).


The tutorial is free of charge for the selected participants, and some 
travel grants are also available.


Further information can be found at the tutorial's web-page: 
https://events.prace-ri.eu/event/709/overview


Best regards,
Giovanni Pizzi

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi


-
PRACE-MaX Tutorial on high-throughput computations: general methods and 
applications using AiiDA@Cineca


Description:
AiiDA is a flexible and scalable informatics infrastructure to manage, 
preserve, and disseminate the simulations, data, and workflows of 
modern-day computational science. The PRACE-MaX tutorial is targeted at 
about 40 students, postdocs and researchers interested in applying 
high-throughput computations in their research, and in particular to 
those interested in learning how to use the AiiDA platform.


The tutorial will be held by members of the AiiDA developers team 
(Sebastiaan Huber, Leonid Kahle, Giovanni Pizzi Martin Uhrin and Spyros 
Zoupanos). Moreover, two scientific talks will be given by Giovanni 
Pizzi (Discovering two-dimensional materials from high-throughput 
computational exfoliation of experimentally known compounds) and Leonid 
Kahle (Fast screening of solid-state lithium-ion conductors) on their 
research using AiiDA and high-throughput.


Skills:
By the end of the tutorial the students should:
• have an in depth understanding of AiiDA and how it can be used to 
facilitate and automatise their research

• know how to setup and manage AiiDA
• know how to submit calculations, write and submit workflows
• know how to query their results and manage their high-throughput research

Target Audience:
Researchers in materials science, chemistry and related fields 
interested in applying high-throughput computations in their research, 
and in particular to those interested in learning how to use the AiiDA 
platform.


Poster session:
Participants are typically expected to bring a poster. Please send an 
email to corsi@cineca.it  with subject 
"PATC - AiiDA tutorial - Poster session" indicating the title and a 
brief abstract (max 1500 characters).


Pre-requisites:
• knowledge of Linux;
• familiarity with the use of a job scheduler (slurm, torque, pbspro, 
sge, ...);
• knowledge of Python will be valuable (please indicate your level in 
the registration form);

• knowledge of Quantum ESPRESSO will be valuable.

Grant:
Registration and attendance are free of charge for the selected 
applicants. The lunch for the three days will be offered to all the 
participants and some grants are available. In order to be eligible for 
a grant, you should not be funded by your institution and you should 
also work & live outside the Bologna area. The grant will be 300 euros 
for students working and living outside Italy and 150 euros for students 
working and living in Italy (outside Bologna area). It will be provided 
after the end of the tutorial, after a certified attendance to the 
lectures (minimum 80%) and some proof regarding the place of work or 
residence.


Further information about how to request the grant, will be provided at 
the confirmation of the course: about 3 weeks before the starting date.


Venue:
CINECA in Casalecchio di Reno (near Bologna). More information on how to 
reach it can be found at the event page 
https://events.prace-ri.eu/event/709/overview


Selection:
The number of participants is limited to 40 students. Applicants will be 
selected according to their experience qualification and scientific 
interest BASED ON WHAT WRITTEN IN THE "Reason for participation" FIELD 
OF THE REGISTRATION FORM. Please indicate your Python level in the 
registration form and if you would like to attend a preliminary Python 
course the days before the tutorial.


Social dinner:
An evening buffet will be offered by the tutorial sponsors to all 
participants on the second day of the course.


Important dates:
Start of registration: February, 3rd 2018
End of registration: April, 30th 2018
Contact of successful applicants: May, 7th 2018

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Re: [QE-users] query regarding card in case of half metal

[Dr. K. C. Bhamu]

Dear Users,

Could you please have a look at it?

regards
Bhamu


On Thu, Apr 12, 2018 at 11:44 AM, Dr. K. C. Bhamu 
wrote:

>
>
> Dear List,
>
> I am running a case on the recent version of QE which shows metal
> character with GGA while with HSE06 it is showing band gap ~0.3eV
>
> So how I should treat below options/metal or semiconductor?  I am running
> job with uspp taken from GBRV with PBE.
>
>
> occupations='smearing',
>   smearing='mv',
>   degauss=0.005d0
>
>
> What would be conv_thr in such case.
>
>
>
> Regards
>
> K C Bhamu
> CSIR-NCL, Pune
> India
>
>
>
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[QE-users] One_atom_occupations with norm-conserving pseudopotentials and complex spherical harmonics

[Kayahan Saritas]

Dear users,

I am trying to use one_atom_occupations with norm conserving (NC)
pseudopotentials (PP). However, I found out that in setup.f90

IF (one_atom_occupations) THEN
DO ik=1,nkstot
DO ibnd=natomwfc+1, nbnd
IF (f_inp(ibnd,ik)> 0.0_DP) CALL errore('setup', &
'no atomic wavefunction for some band',1)
ENDDO
ENDDO
ENDIF


natomwfc variable is taken from uspp_modules, so does that also mean that
it is only implemented for US pseudopotentials only? Previously it was
mentioned in the forum that this tag should not be used with PAW
pseudopotentials.

Second question I have is related to the OCCUPATIONS card. As far as I
know, in the collinear case the occupations refer to the occupations on the
atomic orbitals which are based on real spherical harmonics. This is sort
of a naive question, but is there a way to define occupations using the
complex spherical harmonics so that one can compare to the atomic spectra
data in NIST? (https://physics.nist.gov/PhysRefData/ASD/levels_form.html)

Thanks,
Kayahan
ORNL, USA
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Re: [QE-users] possible little bug in post-processing + electric field ?

[Pietro Delugas]

Hi Giovanni

this should be the same problem discussed in the issue section of gitlab

    https://gitlab.com/QEF/q-e/issues/5

this should be fixed in the develop branch of qe about a month ago.

If you could check that it is so also for your case it  would of great 
help.


You can also post your inputts in above mentioned of gitlab, an I try to 
check.


  Pietro

On 18/04/2018 12:47, Giovanni Cantele wrote:

Dear all,

I’m using pp.x, 6.2 version, and trying to plot the sawtooth electric 
field potential (if present) (plotnum=12), in the presence of
dipole correction. However, after successfully accomplishing the pw.x 
run, I find that that the sawtooth potential saved by pp.x is

everywhere zero and the following message appears in the output of pp.x:
     Message from routine punch_plot:
     e_field is not calculated

However, if using 5.4.0 with the SAME input files, the output of pp.x 
says, for example (in a sample run)

     Calling punch_plot, plot_num =  12

     Adding external electric field

     Computed dipole along edir(3) :
        Dipole               -0.0216 Ry au,         -0.0550 Debye
        Dipole field         -0. Ry au

        Potential amp.        0.0014 Ry
        Total length         17.9524 bohr


I realise that since 5.4.0 the format of some (or maybe all) files 
within outdir has changed, because for example

in 5.4.0 I find data-file.xml that contains a line such as
 
T
    
that is present NOWHERE in the filed saved by pw.x 6.2. On the other 
hand, other fields of xml files, such as field_direction
or maximum_position are present in the outputs of both 6.2 and 5.4.0 
even though with slightly different formats.




Just to let someone try if I’m incorrectly using pp.x or if a possible 
bug has been introduced from 5.4.0 to 6.2, this is a sample, quick

run that reproduces the error:

 prova.scf.in

    calculation  = 'scf'
    title        = 'prova'
    restart_mode = 'from_scratch'
    outdir       = './tmp/'
    prefix       = 'prova'
    pseudo_dir   = './'
    tefield      = .true.
    dipfield     = .true.
/

    ibrav        = 1
    a            = 10.0
    nat          = 1
    ntyp         = 1
    ecutwfc      = 20
    occupations  = 'smearing'
    smearing     = 'mv'
    degauss      = 0.015
    edir         = 3
    eamp         = 0.0
    emaxpos      = 0.638889
    eopreg       = 0.05
/
 
/
ATOMIC_SPECIES
         O    15.9994   O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS { crystal }
O     0.0   0.0   0.0
K_POINTS { gamma }




 prova.pp.in

    prefix        = 'prova'
    outdir        = './tmp/'
    filplot       = 'prova.pp'
    plot_num      = 12
/



Could you please give me an advice on whether I’m using in the wrong 
way pp.x or there is an issue in
6.2 versus 5.4.0? If the latter applies, is the problem only related 
to pp.x or it affects also the results of

scf/relax runs?

Thanks in advance,

    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.fisica.unina.it/~cantele



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Re: [QE-users] possible little bug in post-processing + electric field ?

[Giovanni Cantele]

Hi, thanks for your response. However, I do not think this is the problem, 
because
you can add a dipole correction in the cases where, for example, you are 
dealing with an asymmetric
slab introducing a spurious dipole due to periodic boundary conditions. 
eamp is needed when you what to introduce a “physical” electric field, that is, 
run simulations in the presence
of the electric field, and this is not my case.

Thanks,

Giovanni

> On 18 Apr 2018, at 13:02, Manoar Hossain  wrote:
> 
> Hi,
> 
> 
> Your eamp=0.0 that's why you are getting zero fields.
> 
> 
> 
> 
> 
> Thanks and Regards,
> 
> On Wed, Apr 18, 2018 at 4:17 PM, Giovanni Cantele 
> > wrote:
> Dear all,
> 
> I’m using pp.x, 6.2 version, and trying to plot the sawtooth electric field 
> potential (if present) (plotnum=12), in the presence of
> dipole correction. However, after successfully accomplishing the pw.x run, I 
> find that that the sawtooth potential saved by pp.x is
> everywhere zero and the following message appears in the output of pp.x:
>  Message from routine punch_plot:
>  e_field is not calculated
> 
> However, if using 5.4.0 with the SAME input files, the output of pp.x says, 
> for example (in a sample run)
>  Calling punch_plot, plot_num =  12
> 
>  Adding external electric field
> 
>  Computed dipole along edir(3) : 
> Dipole   -0.0216 Ry au, -0.0550 Debye
> Dipole field -0. Ry au
> 
> Potential amp.0.0014 Ry
> Total length 17.9524 bohr
> 
> 
> I realise that since 5.4.0 the format of some (or maybe all) files within 
> outdir has changed, because for example
> in 5.4.0 I find data-file.xml that contains a line such as
>  
> T
> 
> that is present NOWHERE in the filed saved by pw.x 6.2. On the other hand, 
> other fields of xml files, such as field_direction
> or maximum_position are present in the outputs of both 6.2 and 5.4.0 even 
> though with slightly different formats.
> 
> 
> 
> Just to let someone try if I’m incorrectly using pp.x or if a possible bug 
> has been introduced from 5.4.0 to 6.2, this is a sample, quick
> run that reproduces the error:
> 
>  prova.scf.in 
> 
> calculation  = 'scf'
> title= 'prova'
> restart_mode = 'from_scratch'
> outdir   = './tmp/'
> prefix   = 'prova'
> pseudo_dir   = './'
> tefield  = .true.
> dipfield = .true.
> /
> 
> ibrav= 1
> a= 10.0
> nat  = 1
> ntyp = 1
> ecutwfc  = 20
> occupations  = 'smearing'
> smearing = 'mv' 
> degauss  = 0.015
> edir = 3
> eamp = 0.0
> emaxpos  = 0.638889
> eopreg   = 0.05
> /
>  
> /
> ATOMIC_SPECIES
>  O15.9994   O.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS { crystal }
> O 0.0   0.0   0.0
> K_POINTS { gamma }
> 
> 
> 
> 
>  prova.pp.in 
> 
> prefix= 'prova'
> outdir= './tmp/'
> filplot   = 'prova.pp'
> plot_num  = 12
> /
> 
> 
> 
> Could you please give me an advice on whether I’m using in the wrong way pp.x 
> or there is an issue in
> 6.2 versus 5.4.0? If the latter applies, is the problem only related to pp.x 
> or it affects also the results of
> scf/relax runs?
> 
> Thanks in advance,
> 
> 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.fisica.unina.it/~cantele 
> 
> 
> 
> ___
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> users@lists.quantum-espresso.org 
> https://lists.quantum-espresso.org/mailman/listinfo/users 
> 
> 
> 
> 
> -- 
> Manoar Hossain
> Research Scholar
> School of Physical Sciences
> National Institute of Science Education and Research (NISER)
> Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA
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-- 

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: 

Re: [QE-users] possible little bug in post-processing + electric field ?

[Manoar Hossain]

Hi,


Your eamp=0.0 that's why you are getting zero fields.





Thanks and Regards,

On Wed, Apr 18, 2018 at 4:17 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> Dear all,
>
> I’m using pp.x, 6.2 version, and trying to plot the sawtooth electric
> field potential (if present) (plotnum=12), in the presence of
> dipole correction. However, after successfully accomplishing the pw.x run,
> I find that that the sawtooth potential saved by pp.x is
> everywhere zero and the following message appears in the output of pp.x:
>  Message from routine punch_plot:
>  e_field is not calculated
>
> However, if using 5.4.0 with the SAME input files, the output of pp.x
> says, for example (in a sample run)
>  Calling punch_plot, plot_num =  12
>
>  Adding external electric field
>
>  Computed dipole along edir(3) :
> Dipole   -0.0216 Ry au, -0.0550 Debye
> Dipole field -0. Ry au
>
> Potential amp.0.0014 Ry
> Total length 17.9524 bohr
>
>
> I realise that since 5.4.0 the format of some (or maybe all) files within
> outdir has changed, because for example
> in 5.4.0 I find data-file.xml that contains a line such as
>  
> T
> 
> that is present NOWHERE in the filed saved by pw.x 6.2. On the other hand,
> other fields of xml files, such as field_direction
> or maximum_position are present in the outputs of both 6.2 and 5.4.0 even
> though with slightly different formats.
>
>
>
> Just to let someone try if I’m incorrectly using pp.x or if a possible bug
> has been introduced from 5.4.0 to 6.2, this is a sample, quick
> run that reproduces the error:
>
>  prova.scf.in
> 
> calculation  = 'scf'
> title= 'prova'
> restart_mode = 'from_scratch'
> outdir   = './tmp/'
> prefix   = 'prova'
> pseudo_dir   = './'
> tefield  = .true.
> dipfield = .true.
> /
> 
> ibrav= 1
> a= 10.0
> nat  = 1
> ntyp = 1
> ecutwfc  = 20
> occupations  = 'smearing'
> smearing = 'mv'
> degauss  = 0.015
> edir = 3
> eamp = 0.0
> emaxpos  = 0.638889
> eopreg   = 0.05
> /
>  
> /
> ATOMIC_SPECIES
>  O15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS { crystal }
> O 0.0   0.0   0.0
> K_POINTS { gamma }
>
>
>
>
>  prova.pp.in
> 
> prefix= 'prova'
> outdir= './tmp/'
> filplot   = 'prova.pp'
> plot_num  = 12
> /
>
>
>
> Could you please give me an advice on whether I’m using in the wrong way
> pp.x or there is an issue in
> 6.2 versus 5.4.0? If the latter applies, is the problem only related to
> pp.x or it affects also the results of
> scf/relax runs?
>
> Thanks in advance,
>
> 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.fisica.unina.it/~cantele
>
>
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>



-- 
Manoar Hossain
Research Scholar
School of Physical Sciences
National Institute of Science Education and Research (NISER)
Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA
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[QE-users] possible little bug in post-processing + electric field ?

[Giovanni Cantele]

Dear all,

I’m using pp.x, 6.2 version, and trying to plot the sawtooth electric field 
potential (if present) (plotnum=12), in the presence of
dipole correction. However, after successfully accomplishing the pw.x run, I 
find that that the sawtooth potential saved by pp.x is
everywhere zero and the following message appears in the output of pp.x:
 Message from routine punch_plot:
 e_field is not calculated

However, if using 5.4.0 with the SAME input files, the output of pp.x says, for 
example (in a sample run)
 Calling punch_plot, plot_num =  12

 Adding external electric field

 Computed dipole along edir(3) : 
Dipole   -0.0216 Ry au, -0.0550 Debye
Dipole field -0. Ry au

Potential amp.0.0014 Ry
Total length 17.9524 bohr


I realise that since 5.4.0 the format of some (or maybe all) files within 
outdir has changed, because for example
in 5.4.0 I find data-file.xml that contains a line such as
 
T

that is present NOWHERE in the filed saved by pw.x 6.2. On the other hand, 
other fields of xml files, such as field_direction
or maximum_position are present in the outputs of both 6.2 and 5.4.0 even 
though with slightly different formats.



Just to let someone try if I’m incorrectly using pp.x or if a possible bug has 
been introduced from 5.4.0 to 6.2, this is a sample, quick
run that reproduces the error:

 prova.scf.in

calculation  = 'scf'
title= 'prova'
restart_mode = 'from_scratch'
outdir   = './tmp/'
prefix   = 'prova'
pseudo_dir   = './'
tefield  = .true.
dipfield = .true.
/

ibrav= 1
a= 10.0
nat  = 1
ntyp = 1
ecutwfc  = 20
occupations  = 'smearing'
smearing = 'mv' 
degauss  = 0.015
edir = 3
eamp = 0.0
emaxpos  = 0.638889
eopreg   = 0.05
/
 
/
ATOMIC_SPECIES
 O15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS { crystal }
O 0.0   0.0   0.0
K_POINTS { gamma }




 prova.pp.in

prefix= 'prova'
outdir= './tmp/'
filplot   = 'prova.pp'
plot_num  = 12
/



Could you please give me an advice on whether I’m using in the wrong way pp.x 
or there is an issue in
6.2 versus 5.4.0? If the latter applies, is the problem only related to pp.x or 
it affects also the results of
scf/relax runs?

Thanks in advance,

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.fisica.unina.it/~cantele

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Re: [QE-users] Direction of ferroelectric polarization

[Rajneesh Chaurasiya]

Dear QE Developers Team,

Please explain me, how to define the direction of polarization.

Thank you waiting for your kind response

On Sat, Apr 14, 2018 at 12:38 AM, Rajneesh Chaurasiya  wrote:

> Dear expert,
>
> I have an question regarding the direction of ferroelectric polarization.
> Position of hexagonal unit cell are A (2/3 1/3 x), B (2/3 1/3 y) and C (1/3
> 2/3 z). Here i have considered monolayer and considered the gdir 1, 2 and
> 3, in which observed the ferroelectric polarization along (100), (-0.5
> 0.866 0) and (001) direction. The value of total ferroelectric polarization
> should be zero as per report but i couldn't observed. please suggest me how
> to define the direction for ferroelectric polarization.
>
>
> Thank you.
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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Re: [QE-users] meaning "Note: The following floating-point exceptions are signalling"

[Subrata Jana]

Hi,

It is not an error message.

http://qe-forge.org/pipermail/pw_forum/2015-November/108481.html

Regards,
Subrata Jana



*--*
*SUBRATA JANA*
*Research Scholar*

*School of Physical SciencesNational Institute of Science Education and
Research (NISER), **Bhubaneswar*
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*

*PIN – 752050, Odisha, INDIA*

On Wed, Apr 18, 2018 at 11:52 AM, tahsin özer 
wrote:

>
> Dear Quantum Espresso Users,
>
>
> Why does the message
>
>
> "Note: The following floating-point exceptions are signalling:
> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL"
>
>
> appear at the end of calculations made with quantum espresso? and What
> does this message mean?
>
> Thanking you,
> Yours sincerely,
> Tahsin
>
>
> input file**
> 
> calculation = 'scf',
> prefix = 'SbSeI',
> pseudo_dir='./',
> tstress=.true.,
>  /
> 
> ibrav = 8,
> celldm(1) = 16.34613749,
> celldm(2) = 1.2,
> celldm(3) = 0.47630058,
> nat   = 12,
> ntyp  = 3,
> ecutwfc   = 60,
> ecutrho   = 180,
>  /
> 
> mixing_beta = 0.7,
>  /
>
> ATOMIC_SPECIES
>  Sb 121.76 Sb.pbe-hgh.UPF
>  Se 78.96  Se.pbe-hgh.UPF
>  I  126.90447  I.pbe-hgh.UPF
>
> ATOMIC_POSITIONS (crystal)
> Sb 0.118  0.130  0.250
> Sb 0.382  0.630  0.750
> Sb 0.882  0.870  0.750
> Sb 0.618  0.370  0.250
> Se 0.835  0.060  0.250
> Se 0.665  0.560  0.750
> Se 0.165  0.940  0.750
> Se 0.335  0.440  0.250
> I  0.515  0.825  0.250
> I  0.985  0.325  0.750
> I  0.485  0.175  0.750
> I  0.015  0.675  0.250
> K_POINTS (automatic)
>   4 4 10 1 1 1
>
>
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Re: [QE-users] Fermi energy for DOS calculation

[Lorenzo Paulatto]

On 04/18/2018 08:21 AM, Yogesh Kumar wrote:
I have given scf, nscf and dos input file
in attachement along with DOS plot and fermi energy. Are my Pseudo 
Potentials compatible?
Dear Yogesh, it does not really matter. Your system has a gap, and your 
Fermi energy is in the gap (do you really need to use a smearing?). You 
can put the Fermi energy it in the middle of the gap, or on the highest 
occupied orbital, as long as your choice is consistent it does not 
really matter.


kind regards


--
Lorenzo Paulatto - Paris
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[QE-users] meaning "Note: The following floating-point exceptions are signalling"

[tahsin özer]

Dear Quantum Espresso Users,


Why does the message


"Note: The following floating-point exceptions are signalling: 
IEEE_UNDERFLOW_FLAG IEEE_DENORMAL"


appear at the end of calculations made with quantum espresso? and What does 
this message mean?


Thanking you,
Yours sincerely,
Tahsin

input file**

calculation = 'scf',
prefix = 'SbSeI',
pseudo_dir='./',
tstress=.true.,
 /

ibrav = 8,
celldm(1) = 16.34613749,
celldm(2) = 1.2,
celldm(3) = 0.47630058,
nat   = 12,
ntyp  = 3,
ecutwfc   = 60,
ecutrho   = 180,
 /

mixing_beta = 0.7,
 /

ATOMIC_SPECIES
 Sb 121.76 Sb.pbe-hgh.UPF
 Se 78.96  Se.pbe-hgh.UPF
 I  126.90447  I.pbe-hgh.UPF

ATOMIC_POSITIONS (crystal)
Sb 0.118  0.130  0.250
Sb 0.382  0.630  0.750
Sb 0.882  0.870  0.750
Sb 0.618  0.370  0.250
Se 0.835  0.060  0.250
Se 0.665  0.560  0.750
Se 0.165  0.940  0.750
Se 0.335  0.440  0.250
I  0.515  0.825  0.250
I  0.985  0.325  0.750
I  0.485  0.175  0.750
I  0.015  0.675  0.250
K_POINTS (automatic)
  4 4 10 1 1 1

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[QE-users] Fermi energy for DOS calculation

[Yogesh Kumar]

Dear quantum espresso users,

 I am calculating density of states (DOS) for LaPO4. I am facing the
problem with Fermi energy. Which Fermi energy should I use for plotting
DOS, scf one or the nscf one as the Fermi energy of scf and nscf
calculation are different and Fermi energy of nscf calculation are changing
with k points. The scf calculations are well converged and for nscf
calculation I have used different k values (see attached file). In
attachment I have used Fermi energy = 7.17 eV (which matches for k = 10 and
12 of nscf calculation). I have given scf, nscf and dos input file in
attachement along with DOS plot and fermi energy. Are my Pseudo Potentials
compatible?




Thanks and Regards
Yogesh Kumar


Density of States Calculation for LaPO4.docx
Description: MS-Word 2007 document
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