[Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation
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 wrote: From: Stefano de Gironcoli 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 wrote: From: Emine Kucukbenli 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 : 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 wrote: From: Emine Kucukbenli 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 : 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 wrote: From: Emine Kucukbenli 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 :
[Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation
? 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 wrote: From: Emine Kucukbenli 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 : > 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 wrote: > > From: Emine Kucukbenli > 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 : > >> 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 wrote: >> >> From: Emine Kucukbenli >> 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 : >> >>> 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: >>>
[Pw_forum] Problem in using GGA+U for the PbSe Calculation
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 wrote: From: Emine Kucukbenli 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 : > 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 wrote: > > From: Emine Kucukbenli > 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 : > >> 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=&
[Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation
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 wrote:
From: Emine Kucukbenli
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 :
> 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??? ?0.0?? 0.0?? 0.0
> 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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[Pw_forum] Problem in using GGA+U for the PbSe Calculation
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??? ?0.0?? 0.0?? 0.0
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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[Pw_forum] erroe in compilation Espresso-5.0
Dear all I want to instal the newest version of QE (5) on a machine of type X86_64 with operating system CentOS-4.7 fortran compiler Version 11.0 and math libraries Version 11.0 ? I have used this command to configure it parrallel and configuration was successful: ./configure MPIF90=mpif77 F77=mpif77 CC=mpicc --enable-parallel ? but in the compilation it give an error as below : /opt/intel/Compiler/11.0/081/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(sys2blacs_handle_.oo)(.text+0x1d2): In function `Csys2blacs_handle': : undefined reference to `ompi_mpi_comm_world' /opt/intel/Compiler/11.0/081/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(BI_MPI_F77_to_c_trans_comm.o)(.text+0x6): In function `BI_MPI_F77_to_c_trans_comm': : undefined reference to `MPI_Comm_f2c' make[2]: *** [pw.x] Error 1 make[2]: Leaving directory `/home/user41/espresso-5.0/PW/src' make[1]: *** [pw] Error 2 make[1]: Leaving directory `/home/user41/espresso-5.0/PW' make: *** [pw] Error 2 [user41 at ce espresso-5.0]$ ? 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/20120531/94ec6c7c/attachment.htm
[Pw_forum] using Octave or GDIS to make the surface
Dear Masoud Thanks :) ? Meghdad Saeedian MSc graduated from the University Of Tehran Departemant Of Physics --- On Tue, 4/24/12, m wrote: From: m Subject: Re: [Pw_forum] using Octave or GDIS to make the surface To: pw_forum at pwscf.org Date: Tuesday, April 24, 2012, 12:56 PM Dear?Meghdad Not bad doing it with a pencil, a paper, and may be a simple modal once in your life ! Best Wishes ps.please sign your letter with your?affiliation. many thanks. ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? :) ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? m ? Masoud Nahali, Ph. D Student International School for Advanced Studies (SISSA) Sharif University of Technology On Tue, Apr 24, 2012 at 12:15 PM,?meghdad saeedian?wrote: ? ?? Dear All ? I want to make [1010]?the surface from the?ZnO (hegzagonal) unit cell (the plane which contain c and b parameters). ?I?have installed the?Octave and GDIS softwares,I but can not use them to make this surface. can anyone guide me? ? Thanx in advance ? Meghdad. Saeedian -Inline Attachment Follows- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120424/3340a6cc/attachment.htm
[Pw_forum] using Octave or GDIS to make the surface
Dear All ? I want to make [1010]?the surface from the?ZnO (hegzagonal) unit cell (the plane which contain c and b parameters). ?I?have installed the?Octave and GDIS softwares,I but can not use them to make this surface. can anyone guide me? ? Thanx in advance ? Meghdad. Saeedian -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120423/91f25cf1/attachment.htm
[Pw_forum] convert ABINIT pseudopotential to UPF format
Dear all, ? Would you please tell me if it is possible to convert?Teter "extended norm-conserving"?pseudopotential from?ABINIT?to PWSCF format. ? Thanks in advance. ? Meghdad Saeedian, M.Sc. student, University of Tehran -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/30d5dfb0/attachment.htm
[Pw_forum] convert pseudopotential from Castep format to Pwscf format
Dear all, I want to convert the pseudopotential from CASTEP format into PWSCF format. I was wondering if there was any utility that I can use? Thanks in advance. Meghdad Saeedian, M.Sc student University of Tehran -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090913/e6c96fb4/attachment-0001.htm
[Pw_forum] Phonon with Norm - Conserving pseudopotential
Dear all, I couldn't find the Ti norm-conserving LDA pseudopotential. Would you please some one provide me with it? Thanks in advance. Yours, Meghdad Saeedian --- On Thu, 9/10/09, Stefano Baroni wrote: From: Stefano Baroni Subject: Re: [Pw_forum] Phonon with Norm - Conserving pseudopotential To: "PWSCF Forum" Date: Thursday, September 10, 2009, 11:39 AM just try and let us knowSB On Sep 10, 2009, at 8:07 AM, meghdad saeedian wrote: Dear all I calculated Dispersion curve of TiO2 with ultrasoft pseudopotential.? But? the experimental? data for checking? gamma point is not enough . I want to know, How much my data will change, if I use Norm - Conserving pseudopotential? Thanks in advance Meghdad saeedian M.Sc student , University of tehran ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum ---Stefano Baroni - SISSA??&??DEMOCRITOS National Simulation Center - Triestehttp://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't??send me MS Word or PowerPoint attachmentsWhy? See:??http://www.gnu.org/philosophy/no-word-attachments.html -Inline Attachment Follows- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090910/d892519d/attachment.htm
[Pw_forum] Phonon with Norm - Conserving pseudopotential
Dear all I calculated Dispersion curve of TiO2 with ultrasoft pseudopotential.? But? the experimental? data for checking? gamma point is not enough . I want to know, How much my data will change, if I use Norm - Conserving pseudopotential? Thanks in advance Meghdad saeedian M.Sc student , University of tehran -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090909/9003d187/attachment-0001.htm
[Pw_forum] Phonon DOS
Dear all How can i separate PDOS (phonon DOS) to acoustical phonon dos and optical phonon dos? Thanks in advance Sincerely yours saeedian -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090208/e0aa975b/attachment.htm
[Pw_forum] relaxation
Dear all, I am trying to relax Ni atom by using the converted pseudopotential of CASINO format (http://www.tcm.phy.cam.ac.uk/~mdt26/casino2_pseudopotentials.html). But the pressure obtained from it is too far of the desired value. That's according to it: ??? total?? stress? (Ry/bohr**3)?? (kbar) P= ? -0.59082488?? 0.?? 0. -86913.33? 0.00? 0.00 ?? 0.? -0.59082488?? 0.? 0.00 -86913.33? 0.00 ?? 0.?? 0.? -0.59082488 ? ? ? ?? 0.00? 0.00 -86913.33 Would you please help me and tell me where the problem is? I have also attached the converted pseudopotential file as well as? the input and output files. Thanks in advance. Yours, Saeedian -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090208/25147d27/attachment.htm
[Pw_forum] eliminating symmetry for pw2casino
Hi, I have a question: How can I run scf without symmetry? I mean: how should I make the required file? Best regards, Saeedian -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081216/60dec47f/attachment.htm
[Pw_forum] about relaxation
Hi everyone trying to relax my case(a large one with 24 atoms per cell) i get the famous error? message: "not orthogonal oporation" i do? use the symmetry-conserving Wentzecovic algorithm. so what's the point? Thanks for any comment. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081008/80f418ba/attachment.htm
