[Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation
Stefano de Gironcoli
degironc at sissa.it
Sun Jul 1 15:10:07 CEST 2012
Dear meghdad saeedian
the reported error appears to be in tabd.f90 ... in the lines
starting with an !
however when using the tabd.f90 you sent i can compile the code with
no error.
it must be some special character that slipped in your file .. as the
changes are simple you can try to reimplement them starting from a fresh
version of tabd.f90... or see if the attached file (which is just your
version as received that works for me) is working now.
stefano
On 07/01/2012 09:43 AM, meghdad saeedian wrote:
>
> Dear Emine
>
> before all, thanks for your consideration.
> after that,
>
>> Ok so let me understand
> that's right. you undrestand the problem precisely.
>
>> Please send more info on the configuration of your machine
> architecture : x86_64
> Linix Version : CentOS 5.5
> Fortran Compiler : ifort version 12.1.0
> Code Version : espresso-5.0/
>
>> you can attach them as well.
> tabd.f90 & set_hubbard_l.f90 are attached
>
> Thanks
> MS
>
> --- On Sun, 7/1/12, 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: Sunday, July 1, 2012, 4:58 AM
>
>
>
> Ok so let me understand,
> Now we are talking about another machine, where the code compiles
> successfully after the modifications to those two files, but gives the
> "pseudo potential not yet inserted" error in runtime (in PbSe case),
> even though you have supplied them in the lists we have mentioned
> before.
> I am sorry I find it a bit hard to understand why this would happen.
> Please send more info on the configuration of your machine, version of
> the code, compilers you use, so i can see if i can reproduce it. i am
> also curious about the files you have modified. you can attach them as
> well.
> ciao
> emine
>
>
> Quoting meghdad saeedian <meghdad_saeedian at yahoo.com>:
>
>> 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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