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 <[email protected]> on behalf of Tavneet Kaur <[email protected]> Sent: Friday, April 9, 2021 4:53:55 PM To: [email protected] 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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
