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

[meghdad saeedian]

Dear Emine

Iv changed ~/espresso-5.0/PW/src/tabd.f90 & ~/espresso-5.0/flib/set_hubbard_l.f90 in the another machine  and pw compiled correctly as below :

.
.
.
make[2]: Entering directory `/home/user25/espresso-5.0/PW/src'
test -n "" && ( cd ../.. ; make -w  || exit 1) || :
make[2]: Leaving directory `/home/user25/espresso-5.0/PW/src'
if test -d tools ; then \
    ( cd tools ; if test "make" = "" ; then make -w pwtools; \
    else make -w ; fi ) ; fi ; \

make[2]: Entering directory `/home/user25/espresso-5.0/PW/tools'
test -n "" && ( cd ../.. ; make -w  || exit 1) || :
make[2]: Leaving directory `/home/user25/espresso-5.0/PW/tools'
make[1]: Leaving directory
 `/home/user25/espresso-5.0/PW'
[user25 at ce espresso-5.0]$ 

in this machine, GGA+U for ZnO works well.
But there is still the previous error for PbSe :(

How can I trace the problem?

Thanks
MS

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

From: Emine Kucukbenli <kucukben at sissa.it>
Subject: Re: [Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation
To: meghdad_saeedian at yahoo.com
Date: Saturday, June 30, 2012, 8:57 PM

Dear Meghdad,
> I didnt know that I should make it again.
Good, now you know :)

> what can I do now?

A starting place would be, to think what the error message is trying
to tell you "invalid character"
 ?
then [I am guessing but not 100% that is the problem], googling "non
printable/control characters" for the editor you have used to edit the
tabd.f90 code: MS Word, etc...
ciao
emine


Quoting meghdad saeedian <meghdad_saeedian at yahoo.com>:

> 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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