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 <[email protected]> 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/20120630/720d16f1/attachment.htm
