<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Emine<br><br>I didnt know that I should make it again.<br>Anyway, Iv done the below command:<br>$ make pw <br>then it give the following error:<br><br>make[1]: Entering directory `/home/meghdad/espresso-4.3.2/PW'<br>test -n "" && ( cd .. ; make -w || exit 1) || :<br>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<br>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<br>tabd.f90:1.1:<br><br>\!<br> 1<br>Error: Invalid character in name at (1)<br>make[1]: *** [tabd.o] Error 1<br>make[1]: Leaving directory `/home/meghdad/espresso-4.3.2/PW'<br>make: *** [pw] Error 2<br>meghdad@meghdad-Vostro-1320:<br><br>what can I do now?<br><br>MS<br><br><br><br><br>--- On <b>Sat, 6/30/12, Emine
Kucukbenli <i><kucukben@sissa.it></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Emine Kucukbenli <kucukben@sissa.it><br>Subject: Re: [Pw_forum] Problem in using GGA+U for the PbSe Calculation<br>To: meghdad_saeedian@yahoo.com<br>Date: Saturday, June 30, 2012, 7:11 PM<br><br><div class="plainMail"><br><br>Hi Meghdad,<br>seems you have done the necessary modifications to the code,<br>silly question but have you complied to code again (make pw?)<br>ciao<br>emine<br><br>Quoting meghdad saeedian <<a ymailto="mailto:meghdad_saeedian@yahoo.com" href="/mc/compose?to=meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</a>>:<br><br>> Dear all<br>><br>> I want to use GGA+U to calculation of the energy gap of PbSe.<br>> So I put the value of the angular momentum in the<br>> PW/set_hubbard_l.f90 as below:<br>><br>>
! ... other elements<br>> !<br>> CASE( 'H' )<br>> !<br>> hubbard_l = 0<br>> <br>> !<br>> CASE( 'Pb' )<br>> !<br>> hubbard_l = 2<br>> !<br>> CASE( 'Se' )<br>> !<br>> hubbard_l = <br>> 1<br>> !<br>> And the occupation number in the PW/tabd.f90 modified as below :<br>><br>> !<br>> CASE( 'Pb' )<br>>
hubbard_occ = 10.d0<br>> !<br>> CASE( 'O', 'Se' )<br>> hubbard_occ = 4.d0<br>> !<br>> CASE( 'H' )<br>> hubbard_occ = 1.d0<br>> !<br>><br>><br>> Then the input file of PbSe is constructed as below:<br>> <br>> &control<br>> calculation='vc-relax'<br>> prefix='PbSe',<br>> pseudo_dir ='/home/meghdad/espresso-4.3.2/pseudo/',<br>> outdir='/home/meghdad/tmp/',<br>> tstress = .true.<br>> tprnfor =<br>> .true.<br>> nstep=5000,<br>><br>> /<br>> &system<br>> ibrav= 1, celldm(1)
=11.716301129,<br>> nat= 2, ntyp= 2, nbnd=11,<br>> ecutwfc =40,<br>> lda_plus_u = .true.,<br>> Hubbard_U(2) = 0.5,(this value is just for the run)<br>> Hubbard_U(1) = 0.6,(this value is just for the run)<br>><br>> /<br>> &electrons<br>> conv_thr = 1.0d-8<br>> mixing_beta= 0.5<br>> mixing_mode='plain'<br>> diagonalization='cg'<br>> /<br>> &IONS<br>> ion_dynamics='damp',<br>> pot_extrapolation='second_order'<br>> wfc_extrapolation='second_order'<br>> /<br>> &CELL<br>> cell_dynamics='damp-w'<br>> /<br>><br>> ATOMIC_SPECIES<br>> Pb
207.21 <br>> Pb.pbe-d-van.UPF<br>> Se 78.96 Se.pbe-van.UPF<br>><br>> ATOMIC_POSITIONS (alat)<br>> Pb 0.000000000 0.000000000 0.000000000<br>> Se 0.5 0.5 0.5<br>><br>> K_POINTS { automatic }<br>> 8 8 8 0 0 0<br>><br>> Im getting the following error:<br>><br>> from set_hubbard_l : error # 1<br>> pseudopotential not yet inserted<br>><br>> I was wondering if anyone could help me.<br>> Tanks in advance<br>><br>> <br>> Meghdad Saeedian<br>> MSc graduated from the University Of Tehran, Departemant Of
Physics<br><br><br></div></blockquote></td></tr></table>