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