Re: [QE-users] error in scf calculation using wyckoff positions

You have three types of atoms so no more than three values of "starting_magnetization" Paolo On 19/06/2024 06:59, Pooja Vyas wrote: Non si ricevono spesso messaggi di posta elettronica da poojav...@mkbhavuni.edu.in. Informazioni sul perché è importante

Re: [QE-users] error in scf calculation using wyckoff positions

I tried to compute energy of antiferromagnetic (AFM) V3Al using the below script: &CONTROL calculation = 'scf' prefix = 'v3al' outdir = './' pseudo_dir = './' tprnfor = .true. tstress = .true. etot_conv_thr = 4.00d-05 forc_conv_thr = 1.00d-04 verbosity = 'hig

Re: [QE-users] error in scf calculation using wyckoff positions

On 6/18/24 08:59, Pooja Vyas wrote:   space_group = 225 ATOMIC_POSITIONS {crystal_sg} Al 4a V1 4b V2 8c V3 0.25 0.25 0.75      Error in routine check_atoms (1):      atoms #   3 and #   6 overlap! they do: atom V3 overlaps with one of the two positions for atoms V2. See https://www.cr

[QE-users] error in scf calculation using wyckoff positions

Dear users, Following is my scf input for spin polarised D03 (Fm-3m) structure of V3Al. &CONTROL calculation = 'scf' prefix = 'v3al' outdir = './' pseudo_dir = './' tprnfor = .true. tstress = .true. etot_conv_thr = 4.00d-05 forc_conv_thr = 1.00d-04 verbosity