I guess it is the same problem that was fixed yesterday:
https://gitlab.com/QEF/q-e/-/commit/d61a7a6e0c762d7af5aa09cb7eee4f43b403c1ae
Paolo
On Mon, May 3, 2021 at 3:12 PM Sergei Butorin <sergei.buto...@physics.uu.se>
wrote:
> The attached scf.in input works fine in QE-v.6.4.1 but produces the
> following error in QE-v.6.7:
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Error in routine offset_atom_wfc (1):
>
> wrong offset: your pseudopotential file for atomic species 1
>
> likely does not contain the needed atomic wavefunctions
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
>
>
> SCF.in:
>
>
>
> &control
>
> calculation = 'scf'
>
> prefix = 'system'
>
> pseudo_dir = './'
>
> outdir = './Out'
>
> /
>
> &system
>
> ibrav = 0
>
> celldm(1) = 9.37266
>
> nat = 8
>
> ntyp = 2
>
> ecutwfc=60.0
>
> lspinorb = .true.
>
> noncolin = .true.
>
> occupations = 'smearing', smearing='mv', degauss = 0.01,
>
> lda_plus_u=.true, lda_plus_u_kind=1,
>
> Hubbard_U(1)=2.5, Hubbard_J(1,1)=0.5
>
> /
>
> &electrons
>
> conv_thr = 1.1d-10
>
> mixing_beta = 0.5
>
> electron_maxstep = 2000
>
> startingwfc = 'atomic+random'
>
> diagonalization = 'david'
>
> /
>
> &ions
>
> /
>
> CELL_PARAMETERS {alat}
>
> 1.000000000000000 0.000000000000000 0.000000000000000
>
> 0.000000000000000 1.000000000000000 0.000000000000000
>
> 0.000000000000000 0.000000000000000 1.000000000000000
>
> ATOMIC_SPECIES
>
> U 238.02800 U_ONCV_PBE-smb_r.upf
>
> C 12.01060 C_ONCV_PBE_fr.upf
>
> ATOMIC_POSITIONS crystal
>
> U 0.000000000000000 0.000000000000000 0.000000000000000
>
> U 0.000000000000000 0.500000000000000 0.500000000000000
>
> U 0.500000000000000 0.000000000000000 0.500000000000000
>
> U 0.500000000000000 0.500000000000000 0.000000000000000
>
> C 0.500000000000000 0.500000000000000 0.500000000000000
>
> C 0.500000000000000 0.000000000000000 0.000000000000000
>
> C 0.000000000000000 0.500000000000000 0.000000000000000
>
> C 0.000000000000000 0.000000000000000 0.500000000000000
>
> K_POINTS automatic
>
> 8 8 8 0 0 0
>
>
>
>
>
>
>
>
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> _______________________________________________
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
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