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

[Iurii TIMROV]

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> on behalf of Tavneet Kaur <tavneetkaur001 at gmail.com>
Sent: Friday, April 9, 2021 4:53:55 PM
To: 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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