Dear Yogesh Kumar,
Before asking questions on the pw_forum it use useful to browse the pw_forum archive and check whether same/similar questions were already asked in the past. I did this exercise for you and I found the solution for your problem: https://www.mail-archive.com/[email protected]/msg37762.html In your case, the pseudo for Ce which you use (Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF) does not contain f states (i.e. they are frozen in the core), while f states are considered as the Hubbard manifold in QE for this element. Here is the pw_forum archive: https://www.mail-archive.com/[email protected]/ Greetings, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of Yogesh Kumar <[email protected]> Sent: Wednesday, October 28, 2020 6:11:51 AM To: [email protected] Subject: [QE-users] Error in DFT+U calculation Dear QE experts, 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: Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF O.pbe-n-kjpaw_psl.0.1.UPF P.pbe-n-kjpaw_psl.0.1.UPF The run is terminating with the following error : %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine offset_atom_wfc (1): wrong offset %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 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 ! ... rare earths ! CASE('Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb','Lu', & 'Th','Pa','U', 'Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No','Lr' ) ! hubbard_l = 3 ! and part of tabd.f90 is given below ! RARE EARTHS ! CASE( 'Ce', 'Th' ) hubbard_occ = 2.d0 ! CASE( 'Pr', 'Pa' ) hubbard_occ = 3.d0 ! CASE( 'Nd', 'U' ) hubbard_occ = 4.d0 ! CASE( 'Pm', 'Np' ) hubbard_occ = 5.d0 ! CASE( 'Sm', 'Pu' ) hubbard_occ = 6.d0 ! CASE( 'Eu', 'Am' ) hubbard_occ = 6.d0 ! CASE( 'Gd', 'Cm' ) hubbard_occ = 7.d0 ! CASE( 'Tb', 'Bk' ) hubbard_occ = 8.d0 ! CASE( 'Dy', 'Cf' ) hubbard_occ = 9.d0 ! CASE( 'Ho', 'Es' ) hubbard_occ =10.d0 ! CASE( 'Er', 'Fm' ) hubbard_occ =11.d0 ! CASE( 'Tm', 'Md' ) hubbard_occ =12.d0 ! CASE( 'Yb', 'No' ) hubbard_occ =13.d0 ! CASE( 'Lu', 'Lr' ) hubbard_occ =14.d0 ! Below, I am giving a part of my input file: &control calculation = 'vc-relax' restart_mode='from_scratch', prefix='CePO4', pseudo_dir ='./', outdir='./outdir/', etot_conv_thr = 1.0D-4 , forc_conv_thr = 1.0D-5 , nstep = 200 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav= 0, celldm(1) = 13.0, nat = 24, ntyp = 3, ecutwfc = 100 , ecutrho = 500 , occupations = 'smearing' , degauss = 0.05 , smearing = 'methfessel-paxton' , lda_plus_u = .true., Hubbard_U(1) = 1 / &ELECTRONS conv_thr = 1D-8 , mixing_mode = 'TF' , mixing_beta = 0.7 , / &IONS ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs' , / CELL_PARAMETERS alat 1.000000000 0.000000000 0.000000000 0.000000000 1.031000000 0.000000000 -0.240000000 0.000000000 0.920000000 ATOMIC_SPECIES Ce 140.1160 Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF P 30.97300 P.pbe-n-kjpaw_psl.0.1.UPF O 15.99900 O.pbe-n-kjpaw_psl.0.1.UPF Please help me performing the calculation. Thanks and Regards, Yogesh Kumar Scientific Officer BARC, Mumbai
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