<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv408851808"><table id="yiv408851808bodyDrftID" class="yiv408851808" border="0" cellpadding="0" cellspacing="0"><tbody><tr><td id="yiv408851808drftMsgContent" style="font-style: inherit; font-variant: inherit; font-weight: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; font-family: arial; font-size: 10pt;"><br>Dear Emine<br><br>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 :<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
`/home/user25/espresso-5.0/PW'<br>[user25@ce espresso-5.0]$ <br><span id="yiv408851808result_box" class="yiv408851808short_text" lang="en"><span class="yiv408851808hps"><br>in this machine, GGA+U for ZnO works well.<br>But</span> <span class="yiv408851808hps">there is</span> <span class="yiv408851808hps">still the</span> <span class="yiv408851808hps">previous</span> <span class="yiv408851808hps">error</span></span> for PbSe :(<br><br>How can I trace the problem?<br><br>Thanks<br>MS<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] Fw: Re: Problem in using GGA+U for the PbSe Calculation<br>To: meghdad_saeedian@yahoo.com<br>Date: Saturday, June 30, 2012, 8:57 PM<br><br><div class="yiv408851808plainMail">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>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 rel="nofollow">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
-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 rel="nofollow">kucukben@sissa.it</a>> wrote:<br>><br>> From: Emine Kucukbenli <<a rel="nofollow">kucukben@sissa.it</a>><br>> Subject: Re: [Pw_forum] Problem in using GGA+U for the PbSe Calculation<br>> To: <a rel="nofollow">meghdad_saeedian@yahoo.com</a><br>> Date: Saturday, June 30, 2012, 7:11
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 rel="nofollow">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></tbody></table></div></td></tr></table>