[QE-users] Problem with SOC + DFT-U for f-electron system

[Paolo Giannozzi]

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.butorin at 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
>
>
>
>
>
>
>
>
> När du har kontakt med oss på Uppsala universitet med e-post så innebär
> det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör
> det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/
>
> E-mailing Uppsala University means that we will process your personal
> data. For more information on how this is performed, please read here:
> http://www.uu.se/en/about-uu/data-protection-policy
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210503/ff89ef33/attachment.html>