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 <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120630/e127a97d/attachment.htm
