[QE-users] error output of xsd data file

[Hari Paudyal]

Dear experts,

After a successful scf calculation, if I start nscf or band or phonon
calculation reading the saved files from the scf, I  get the following
error in the latest version (qe-6.4.1).

 %
 Error in routine pw_read_schema (2):
 error output of xsd data file
 %

Can anyone help me to fix this?

Thank you,
Hari Paudyal
SUNY-Binghamton
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] 回复: Format of filp output file in bands.x

[Zhou Jianqiang]

This might help for building up supercells:
https://burai.readthedocs.io/en/latest/
BURAI ― BURAI 1.3 documentation
This system is developed as JavaFX application, and requires Java Runtime 
Environment (JRE).
burai.readthedocs.io


--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky
tel : +33 (0)1 69 33 44 85

发件人: users  代表 elch...@auth.gr 

发送时间: 2019年6月4日 7:44
收件人: Quantum Espresso users Forum
主题: Re: [QE-users] Format of filp output file in bands.x

Hello all,


I have managed to make a script that takes out the results after going
through the source code, however, I see now that for each k-point the
occupied bands may differ and this complicates things a bit for me. Is
there any other way to make a plot of the momentum matrix elements in
QE??


Regards,

Eleni







Quoting elch...@auth.gr:

> So, I've managed to bring the file into the format:
>
> kx  ky  kz  20(??) 1(??) and the rest of the columns.
>
> My bands are 64, the columns are 2642. My k-points are 225.
>
>
> Any clues???
>
> Thank you.
>
> Eleni
>
>
>
>
>
> Quoting elch...@auth.gr:
>
>> Hello everyone,
>>
>> Is there a guide on the format of the filp file in the bands.x
>> calculation for me to parse it?
>>
>>
>> Regards,
>>
>> Eleni
>>
>>
>> --
>> Dr. Eleni Chatzikyriakou
>> Computational Physics lab
>> Aristotle University of Thessaloniki
>> elch...@auth.gr - tel:+30 2310 998109
>>
>> ___
>> Quantum Espresso is supported by MaX 
>> (www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elch...@auth.gr - tel:+30 2310 998109
>
> ___
> Quantum Espresso is supported by MaX 
> (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] How to make supercell

[Felix Mayr]

Hey Zeshi,

also if you're not a domain expert, you might read the documentation if 
you want to run calculations 
https://www.quantum-espresso.org/Doc/INPUT_PW.html (you'll eventually 
have to anyways if you want to do some kind of analysis)


a) simply calculate your new cell vectors by hand and add the shifted 
"new" atoms accordingly in your input file. BETTER: use some kind of 
automation. maybe try ASE  (though it's 
not especially good for running QE on clusters in my opinion, but you 
could just write the input file for a QE-calculator and then do whatever 
you want).
b) specify them in the input file? I guess you should really read the 
input documentation. Change the cutoff with ecutwfc, ecutrho.


Best Regards (you might also add a signature)

--
Felix Mayr, B.Sc.
research assistant

Technical University of Munich
Department of Electrical and Computer Engineering
Simulation of Nanosystems for Energy Conversion

Arcisstraße 21
80333 Munich, Germany

email: felix.m...@tum.de
phone: +49-89-289-26933
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] starting magnetizaton & lspinorb

[Sahar Izadi]

Dear all,
I am trying to do 'SCF' calculations for CrI3 by PAW-PBE pseudopotentials.
(I used full-relativistic pseudopotential from QE site). I need to consider
SOC effect in my calculations. When I use starting_magnetization for Cr
atoms, the SCF is not converged after 400 iterations!! I will copy my input
file and the last lines of my output at the end. Is there any suggestion to
overcome this?
Please noticed that this calculation was converged after 12 iterations
without starting magnetization. However, I know that Cr is a magnetic atom
and I should do the calculations with starting magnetization.

Best regards,
Sahar
Postdoc
IPM

!
*My input:*
*!!!*

  calculation='scf',
  outdir='./',
  prefix='CrI3SOC',
  pseudo_dir='../',
/

  ibrav=4,
  celldm(1)=13.2422747152d0, celldm(3)=3.5676010452d0,
  nat=8,
  ntyp=3,
  ecutwfc=50,
  ecutrho=500,
  occupations='smearing',
  smearing='mv',
  degauss=0.01d0,
  lspinorb=.true.
  noncolin=.true.
  starting_magnetization(1)=0.3,
  starting_magnetization(2)=0.3,
  angle1(1)=0,
  angle1(2)=0,
 /


  conv_thr=1d-06,
  electron_maxstep=400,
  mixing_beta=0.3d0,
 /

ATOMIC_SPECIES
  Cr1 51.996100d0 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
  Cr2 51.996100d0 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
  I 126.904000d0 I.rel-pbe-n-kjpaw_psl.0.2.2.UPF

ATOMIC_POSITIONS {crystal}
  Cr1   0.7443381782d0   0.2568556861d0   0.502867d0
  Cr2   0.4101686019d0   0.5897708980d0   0.502867d0
   I   0.0769393899d0   0.5644218819d0   0.4372216127d0
   I   0.0769393899d0   0.2818907021d0   0.5627783787d0
   I   0.4358136183d0   0.2821277022d0   0.4370458976d0
   I   0.4358136183d0   0.9230591101d0   0.5629541024d0
   I   0.7179617978d0   0.5641268817d0   0.5627224713d0
   I   0.7179617978d0   0.9232081102d0   0.4372775287d0

K_POINTS {automatic}
  4 4 1 0 0 0

!
*the last lines of my output*
!
total cpu time spent up to now is43505.0 secs

 total energy  =   -2784.23985010 Ry
 Harris-Foulkes estimate   =   -2784.14428568 Ry
 estimated scf accuracy<  45.17285183 Ry

 total magnetization   =-0.44 0.19-1.95 Bohr mag/cell
 absolute magnetization=56.91 Bohr mag/cell

 End of self-consistent calculation

 convergence NOT achieved after 400 iterations: stopping

!
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] How to make supercell

[刘泽世]

Dear QE Developers,

Can you give me a hint on how to a) make supercell and b) use 
norm-conserving pseudopotentials and increase the plane wave cutoff to a larger 
than usual number?

I am not a domain expert and lack such knowledge.

Thank you. I appreciate your help.
Zeshi

___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Format of filp output file in bands.x

[elchatz]

Hello all,


I have managed to make a script that takes out the results after going  
through the source code, however, I see now that for each k-point the  
occupied bands may differ and this complicates things a bit for me. Is  
there any other way to make a plot of the momentum matrix elements in  
QE??



Regards,

Eleni







Quoting elch...@auth.gr:


So, I've managed to bring the file into the format:

kx  ky  kz  20(??) 1(??) and the rest of the columns.

My bands are 64, the columns are 2642. My k-points are 225.


Any clues???

Thank you.

Eleni





Quoting elch...@auth.gr:


Hello everyone,

Is there a guide on the format of the filp file in the bands.x  
calculation for me to parse it?



Regards,

Eleni


--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

___
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users




--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

___
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users




--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users