Re: [QE-users] Error in Hubbard calculations
HUBBARD {ortho-atomic} U Sn-2p 0.5 I guess you should target 5p orbitals, not 2p. Nomenclature can vary between files (and different codes used to generate them), but you can always check in the UPF files what the valence orbitals have been called. hth Regards Priyanka ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error in Hubbard calculations
Dear Quantum espresso users I am using Quantum espresso version 7.2 installed with libxc. I am running scf calculation with Hubbard and getting the error "from determine_hubbard_occ : error # 1 Mismatch between the requested and available manifolds" My input file is: calculation = 'scf' etot_conv_thr = 4.00d-04 forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' / degauss = 1.4699723600d-02 ecutrho = 4.80d+02 ecutwfc = 6.00d+01 ibrav = 0 nat = 40 nosym = .false. nspin = 2 ntyp = 3 occupations = 'smearing' smearing = 'mv' starting_magnetization(1) = 1.00d-01 starting_magnetization(2) = 1.00d-01 starting_magnetization(3) = 1.00d-01 / conv_thr = 1.00d-05 electron_maxstep = 300 mixing_beta = 4.00d-01 / ATOMIC_SPECIES Cs 132.9054519 cs_pbesol_v1.uspp.F.UPF I 126.90447 I.pbesol-n-kjpaw_psl.0.2.UPF Sn 118.71 sn_pbesol_v1.4.uspp.F.UPF ATOMIC_POSITIONS crystal Cs 0.00 0.00 0.00 Cs 0.492674 0.00 0.492674 Cs 0.00 0.492674 0.492674 Cs 0.492674 0.492674 0.00 Sn 0.492674 0.492674 0.492674 Sn 0.00 0.492674 0.00 Sn 0.492674 0.00 0.00 Sn 0.00 0.00 0.492674 I0.9440985715 0.4638192992 0.2400396402 I0.0558998820 0.5361791543 0.7599588132 I0.5558991494 0.5361791543 0.7400388263 I0.4440993041 0.4638192992 0.2599596272 I0.0558998820 0.9638184852 0.2599596272 I0.9440985715 0.0361799683 0.7400388263 I0.4440993041 0.0361799683 0.7599588132 I0.5558991494 0.9638184852 0.2400396402 I0.2400396402 0.9440985715 0.4638192992 I0.7599588132 0.0558998820 0.5361791543 I0.7400388263 0.5558991494 0.5361791543 I0.2599596272 0.4440993041 0.4638192992 I0.2599596272 0.0558998820 0.9638184852 I0.7400388263 0.9440985715 0.0361799683 I0.7599588132 0.4440993041 0.0361799683 I0.2400396402 0.5558991494 0.9638184852 I0.4638192992 0.2400396402 0.9440985715 I0.5361791543 0.7599588132 0.0558998820 I0.5361791543 0.7400388263 0.5558991494 I0.4638192992 0.2599596272 0.4440993041 I0.9638184852 0.2599596272 0.0558998820 I0.0361799683 0.7400388263 0.9440985715 I0.0361799683 0.7599588132 0.4440993041 I0.9638184852 0.2400396402 0.5558991494 I0.2428896667 0.2428896667 0.2428896667 I0.7571088682 0.7571088682 0.7571088682 I0.2571096007 0.7571088682 0.742527 I0.742527 0.2428896667 0.2571096007 I0.7571088682 0.742527 0.2571096007 I0.2428896667 0.2571096007 0.742527 I0.742527 0.2571096007 0.7571088682 I0.2571096007 0.742527 0.2428896667 K_POINTS automatic 3 3 3 0 0 0 CELL_PARAMETERS angstrom 12.285500 0.00 0.00 0.00 12.285500 0.00 0.00 0.00 12.285500 HUBBARD {ortho-atomic} U Sn-2p 0.5 Regards Priyanka ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users