[Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation
meghdad saeedian
meghdad_saeedian at yahoo.com
Sun Jul 1 21:12:26 CEST 2012
Dear all
Emine solved my problem and it was the mistaken edit in the pseudopotential of Pb which Emine explained in the previous post.
I sincerely thanks Emine.
MS
--- On Sun, 7/1/12, Stefano de Gironcoli <degironc at sissa.it> wrote:
From: Stefano de Gironcoli <degironc at sissa.it>
Subject: Re: [Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation
To: pw_forum at pwscf.org
Date: Sunday, July 1, 2012, 5:40 PM
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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