[Pw_forum] Problem in using GGA+U for the PbSe Calculation

[meghdad saeedian]

Dear all

I want to use GGA+U to calculation of the energy gap of PbSe.
So I put the value of the angular momentum in the PW/set_hubbard_l.f90  as below:

     ! ... other elements
     !
     CASE( 'H' )
        !
        hubbard_l =  0
       
 !
     CASE( 'Pb' )
        !
        hubbard_l =  2
        !
     CASE( 'Se' )
        !
        hubbard_l = 
 1
        !
And the occupation number in the PW/tabd.f90 modified as below :

    !
     CASE( 'Pb'  )
        hubbard_occ = 10.d0
     !
     CASE( 'O', 'Se'  )
        hubbard_occ = 4.d0
     !
     CASE( 'H'  )
        hubbard_occ = 1.d0
     !


Then the input file of PbSe is constructed as below:
 
&control
    calculation='vc-relax'
    prefix='PbSe',
    pseudo_dir ='/home/meghdad/espresso-4.3.2/pseudo/',
    outdir='/home/meghdad/tmp/',
    tstress = .true.
    tprnfor =
 .true.
    nstep=5000,

 /
 &system
    ibrav= 1,  celldm(1) =11.716301129,
    nat=  2, ntyp= 2, nbnd=11,
    ecutwfc =40,
    lda_plus_u = .true.,
    Hubbard_U(2) = 0.5,(this value is just for the run)
    Hubbard_U(1) = 0.6,(this value is just for the run)

  /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta= 0.5
    mixing_mode='plain'
    diagonalization='cg'
 /
 &IONS
    ion_dynamics='damp',
    pot_extrapolation='second_order'
    wfc_extrapolation='second_order'
 /
 &CELL
    cell_dynamics='damp-w'
 /

ATOMIC_SPECIES
 Pb  207.21   
 Pb.pbe-d-van.UPF
 Se  78.96     Se.pbe-van.UPF

ATOMIC_POSITIONS (alat)
Pb     0.000000000   0.000000000   0.000000000
Se     0.5           0.5           0.5

K_POINTS { automatic }
 8  8  8   0 0 0

Im getting the following error:

from set_hubbard_l : error #         1
     pseudopotential not yet inserted

I was wondering if anyone could help me.
Tanks in advance

 
Meghdad Saeedian
MSc graduated from the University Of Tehran, Departemant Of Physics 






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