<div dir="ltr">Dear QE experts,<div><br></div><div>I am trying to perform a 'vc-relax' calculation of CePO4 using DFT+U method and QE-6.2.1. I am using the following PP:</div><div><div>Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF<br></div><div>O.pbe-n-kjpaw_psl.0.1.UPF</div><div>P.pbe-n-kjpaw_psl.0.1.UPF</div></div><div><br></div><div>The run is terminating with the following error :</div><div><br></div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine offset_atom_wfc (1):<br>     wrong offset<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br></div><div><br></div><div>I have already seen the set_hubbard_l.f90 and tabd.f90 files and found Ce present in the list. Part of set_hubbard_l.f90 is given below</div><div>     <br>     ! ... rare earths<br>     !<br>     CASE('Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb','Lu', & <br>          'Th','Pa','U', 'Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No','Lr' )<br>        !<br>        hubbard_l = 3<br>        !<br></div><div>and part of tabd.f90 is given below</div><div><br></div><div>    ! RARE EARTHS<br>     !<br>     CASE( 'Ce', 'Th' )<br>        hubbard_occ = 2.d0<br>     !<br>     CASE( 'Pr', 'Pa' )<br>        hubbard_occ = 3.d0<br>     !<br>     CASE( 'Nd', 'U'  )<br>        hubbard_occ = 4.d0<br>     !<br>     CASE( 'Pm', 'Np' )<br>        hubbard_occ = 5.d0<br>     !<br>     CASE( 'Sm', 'Pu' )<br>        hubbard_occ = 6.d0<br>     !<br>     CASE( 'Eu', 'Am' )<br>        hubbard_occ = 6.d0<br>     !<br>     CASE( 'Gd', 'Cm' )<br>        hubbard_occ = 7.d0<br>     !<br>     CASE( 'Tb', 'Bk' )<br>        hubbard_occ = 8.d0<br>     !<br>     CASE( 'Dy', 'Cf' )<br>        hubbard_occ = 9.d0<br>     !<br>     CASE( 'Ho', 'Es' )<br>        hubbard_occ =10.d0<br>     !<br>     CASE( 'Er', 'Fm' )<br>        hubbard_occ =11.d0<br>     !<br>     CASE( 'Tm', 'Md' )<br>        hubbard_occ =12.d0<br>     !<br>     CASE( 'Yb', 'No' )<br>        hubbard_occ =13.d0<br>     !<br>     CASE( 'Lu', 'Lr' )<br>        hubbard_occ =14.d0<br>     !<br></div><div><br></div><div><br></div><div>Below, I am giving a part of my input file:</div><div><br></div><div>&control<br>    calculation = 'vc-relax'<br>    restart_mode='from_scratch',<br>    prefix='CePO4',<br>    pseudo_dir ='./',<br>    outdir='./outdir/',  <br>    etot_conv_thr = 1.0D-4 ,<br>    forc_conv_thr = 1.0D-5 ,<br>    nstep = 200 ,<br>    tstress = .true. ,<br>    tprnfor = .true. ,<br> /<br> &SYSTEM<br>                       ibrav= 0,<br>                   celldm(1) = 13.0,<br>                         nat = 24,<br>                        ntyp = 3,<br>                     ecutwfc = 100 ,<br>                     ecutrho = 500 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05 ,<br>                    smearing = 'methfessel-paxton' ,<br>                    lda_plus_u = .true.,<br>                    Hubbard_U(1) = 1 <br></div><div> /<br> &ELECTRONS<br>                    conv_thr = 1D-8 ,<br>                 mixing_mode = 'TF' ,<br>                 mixing_beta = 0.7 ,<br> /<br> &IONS<br>                ion_dynamics = 'bfgs' ,<br> /<br> &CELL<br>               cell_dynamics = 'bfgs' ,<br> /<br>CELL_PARAMETERS alat<br>   1.000000000   0.000000000   0.000000000<br>   0.000000000   1.031000000   0.000000000<br>  -0.240000000   0.000000000   0.920000000<br>ATOMIC_SPECIES<br>    Ce  140.1160  Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF<br>    P   30.97300  P.pbe-n-kjpaw_psl.0.1.UPF<br>    O   15.99900  O.pbe-n-kjpaw_psl.0.1.UPF<br></div><div><br></div><div>Please help me performing the calculation.</div><div><br></div><div><br></div><div><br></div><div><br></div><div>Thanks and Regards,</div><div><br></div><div>Yogesh Kumar</div><div>Scientific Officer</div><div>BARC, Mumbai</div><div><br></div><div><br></div></div>