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
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20120630/97ac1d5d/attachment.htm
