[QE-users] Error in DFT+U calculation

[Timrov Iurii]

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/users@lists.quantum-espresso.org/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/users@lists.quantum-espresso.org/


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 <users-bounces at lists.quantum-espresso.org> on behalf of Yogesh Kumar <kumaryogesh00 at gmail.com>
Sent: Wednesday, October 28, 2020 6:11:51 AM
To: users at lists.quantum-espresso.org
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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