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

[Burak Himmetoglu]

Hello Meghdad,

You need to recompile the code after editing the routines. Just execute
make pw, and you will not see the error again.

Best regards,

Burak

On Sat, Jun 30, 2012 at 9:12 AM, meghdad saeedian <
meghdad_saeedian at yahoo.com> wrote:

>
> 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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>
>
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