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<DIV>Dear Emine</DIV>
<DIV> </DIV>
<DIV>before all, thanks for your consideration.</DIV>
<DIV>after that, </DIV>
<DIV> </DIV>
<DIV>>Ok so let me understand</DIV>
<DIV>that's right. you undrestand the problem precisely. </DIV>
<DIV> </DIV>
<DIV>>Please send more info on the configuration of your machine<BR>architecture : x86_64</DIV>
<DIV>Linix Version : CentOS 5.5</DIV>
<DIV>Fortran Compiler : ifort version 12.1.0</DIV>
<DIV>Code Version : espresso-5.0/</DIV>
<DIV> </DIV>
<DIV>>you can attach them as well.<BR>tabd.f90 & set_hubbard_l.f90 are attached</DIV>
<DIV> </DIV>
<DIV>Thanks </DIV>
<DIV>MS </DIV>
<DIV><BR>--- On <B>Sun, 7/1/12, Emine Kucukbenli <I><kucukben@sissa.it></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-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: Sunday, July 1, 2012, 4:58 AM<BR><BR>
<DIV class=plainMail><BR>Ok so let me understand,<BR>Now we are talking about another machine, where the code compiles<BR>successfully after the modifications to those two files, but gives the<BR>"pseudo potential not yet inserted" error in runtime (in PbSe case),<BR>even though you have supplied them in the lists we have mentioned<BR>before.<BR>I am sorry I find it a bit hard to understand why this would happen.<BR>Please send more info on the configuration of your machine, version of<BR>the code, compilers you use, so i can see if i can reproduce it. i am<BR>also curious about the files you have modified. you can attach them as<BR>well.<BR>ciao<BR>emine<BR><BR><BR>Quoting meghdad saeedian <<A href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" ymailto="mailto:meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</A>>:<BR><BR>> Dear Emine<BR>><BR>> Iv changed ~/espresso-5.0/PW/src/tabd.f90 &<BR>>
~/espresso-5.0/flib/set_hubbard_l.f90 in the another machine and pw<BR>> compiled correctly as below :<BR>><BR>> .<BR>> .<BR>> .<BR>> make[2]: Entering directory `/home/user25/espresso-5.0/PW/src'<BR>> test -n "" && ( cd ../.. ; make -w || exit 1) || :<BR>> make[2]: Leaving directory `/home/user25/espresso-5.0/PW/src'<BR>> if test -d tools ; then \<BR>> ( cd tools ; if test "make" = "" ; then make -w pwtools; \<BR>> else make -w ; fi ) ; fi ; \<BR>><BR>> make[2]: Entering directory `/home/user25/espresso-5.0/PW/tools'<BR>> test -n "" && ( cd ../.. ; make -w || exit 1) || :<BR>> make[2]: Leaving directory `/home/user25/espresso-5.0/PW/tools'<BR>> make[1]: Leaving directory<BR>> `/home/user25/espresso-5.0/PW'<BR>> [user25@ce espresso-5.0]$<BR>><BR>> in this machine, GGA+U for ZnO works well.<BR>> But there is still
the previous error for PbSe :(<BR>><BR>> How can I trace the problem?<BR>><BR>> Thanks<BR>> MS<BR>><BR>> --- On Sat, 6/30/12, Emine Kucukbenli <<A href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" ymailto="mailto:kucukben@sissa.it">kucukben@sissa.it</A>> wrote:<BR>><BR>> From: Emine Kucukbenli <<A href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" ymailto="mailto:kucukben@sissa.it">kucukben@sissa.it</A>><BR>> Subject: Re: [Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe<BR>> Calculation<BR>> To: <A href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" ymailto="mailto:meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</A><BR>> Date: Saturday, June 30, 2012, 8:57 PM<BR>><BR>> Dear Meghdad,<BR>>> I didnt know that I should make it again.<BR>> Good, now you know :)<BR>><BR>>> what can I do
now?<BR>><BR>> A starting place would be, to think what the error message is trying<BR>> to tell you "invalid character"<BR>> ?<BR>> then [I am guessing but not 100% that is the problem], googling "non<BR>> printable/control characters" for the editor you have used to edit the<BR>> tabd.f90 code: MS Word, etc...<BR>> ciao<BR>> emine<BR>><BR>><BR>> Quoting meghdad saeedian <<A href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" ymailto="mailto:meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</A>>:<BR>><BR>>> 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<BR>>> -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<BR>>> -I../include -I../iotk/src<BR>> -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 Sat, 6/30/12, Emine Kucukbenli <<A href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" ymailto="mailto:kucukben@sissa.it">kucukben@sissa.it</A>> wrote:<BR>>><BR>>> From:
Emine Kucukbenli <<A href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" ymailto="mailto:kucukben@sissa.it">kucukben@sissa.it</A>><BR>>> Subject: Re: [Pw_forum] Problem in using GGA+U for the PbSe Calculation<BR>>> To: <A href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" ymailto="mailto:meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</A><BR>>> Date: Saturday, June 30, 2012, 7:11<BR>> PM<BR>>><BR>>><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 href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" ymailto="mailto: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>>>> !<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>>>><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>>>> <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>>>><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<BR>> graduated from
the University Of Tehran, Departemant Of Physics<BR><BR><BR></DIV></BLOCKQUOTE></td></tr></table>