[QE-users] error in performing ferromagnetic LSDA+U calculation

[Iurii TIMROV]

Dear Tavneet Kaur,


> I have used 6.5 version of quantum espresso.


Ok. But please note that it is recommended to use the latest version (currently this is 6.7).


> I am encountering error in band.out on using spin_component = 2,


This is because your are performing a noncollinear spin-polarized calculation. In this case, you must not specify the parameter "spin_component" in the input file for the bands.x program.


I also noticed that in nscf.in you have this:

> conv_thr = 1.0d-6

This is a too high value. Try to use something around 1.0d-10.


> starting_magnetization(1)  = 0.5,
>  starting_magnetization(2)  = 0.5,
> ATOMIC_SPECIES
>  La1  138.9055   La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF
>  La2  138.9055   La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF

Also it is not clear why do you have two sublattices of La atoms (since in your case they have the same spin polarization).

HTH

Greetings,
Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: Tavneet Kaur <tavneetkaur001 at gmail.com>
Sent: Friday, April 9, 2021 6:02:32 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] error in performing ferromagnetic LSDA+U calculation

Respected Sir,

I have used 6.5 version of quantum espresso. Moreover, the hubbard potential for Lanthanum atom (5d1) was not in the 6.5 qe files, so I have edited the hubbard files- set_hubbard_l.f90, set_hubbard_n.f90 and tabd.f90 for Lanthanum atom (5d1) of qe-6.5. The compressed version of all my input and output files are attached along with this email. Kindly help me to resolve the error.

With Regards
Tavneet Kaur
Research Scholar
Sant Longowal Institute of Engineering
and Technology
Longowal Punjab


On Fri, Apr 9, 2021 at 8:42 PM Iurii TIMROV via users <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>> wrote:

Can you provide all files of your calculations using Google Drive?


Please indicate which version of QE are you using and all other relevant information as explained here: https://www.quantum-espresso.org/forum


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Tavneet Kaur <tavneetkaur001 at gmail.com<mailto:tavneetkaur001 at gmail.com>>
Sent: Friday, April 9, 2021 4:53:55 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] error in performing ferromagnetic LSDA+U calculation

I am trying to perform LSDA+U calculation for ferromagnetic system using input
&system
     ibrav = 0,
     nat = 4,
    ntyp = 3,
   ecutwfc = 60,
  occupations = 'smearing'
  smearing ='marzari-vanderbilt',
  degauss = 0.004,
  starting_magnetization(1)  = 0.5,
  starting_magnetization(2)  = 0.5,
  noncolin = .TRUE.,
  lspinorb = .TRUE.,
  starting_spin_angle = .true.
  Hubbard_U(1) = 1.2585,
  Hubbard_U(2) = 1.2585,
  Hubbard_J0(1) = 0,
  Hubbard_J0(2) = 0,
/
 &electrons
    electron_maxstep = 1000
    diagonalization='cg'
    conv_thr = 1.0d-6
    mixing_beta = 0.3
 /
 ATOMIC_SPECIES
 La1  138.9055   La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF
 La2  138.9055   La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF
 Cl   35.4527    Cl.rel-pz-n-kjpaw_psl.0.1.UPF

I am encountering error in band.out on using spin_component = 2,
Error in routine punch_bands (1):
     incorrect spin_component
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

With Regards
Tavneet Kaur
Research Scholar
Sant Longowal Institute of Engineering
and Technology
Longowal Punjab
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