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

[meghdad saeedian]

Dear Emine

I didnt know that I should make it again.
Anyway, Iv done the below command:
$ make pw 
then it give the following error:

make[1]: Entering directory `/home/meghdad/espresso-4.3.2/PW'
test -n "" && ( cd .. ; make -w  || exit 1) || :
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW -I../include -I../iotk/src -I../Modules -I. -c set_hubbard_l.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW -I../include -I../iotk/src -I../Modules -I. -c tabd.f90
tabd.f90:1.1:

\!
 1
Error: Invalid character in name at (1)
make[1]: *** [tabd.o] Error 1
make[1]: Leaving directory `/home/meghdad/espresso-4.3.2/PW'
make: *** [pw] Error 2
meghdad at meghdad-Vostro-1320:

what can I do now?

MS




--- On Sat, 6/30/12, Emine Kucukbenli <kucukben at sissa.it> wrote:

From: Emine Kucukbenli <kucukben at sissa.it>
Subject: Re: [Pw_forum] Problem in using GGA+U for the PbSe Calculation
To: meghdad_saeedian at yahoo.com
Date: Saturday, June 30, 2012, 7:11 PM



Hi Meghdad,
seems you have done the necessary modifications to the code,
silly question but have you complied to code again (make pw?)
ciao
emine

Quoting meghdad saeedian <meghdad_saeedian at yahoo.com>:

> 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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