<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear all </DIV>
<DIV> </DIV>
<DIV>Emine solved my problem and it was the mistaken edit in the <STRONG>pseudopotential</STRONG> of Pb which Emine explained in the previous post. <BR>I sincerely thanks Emine. </DIV>
<DIV> </DIV>
<DIV>MS</DIV>
<DIV><BR>--- On <B>Sun, 7/1/12, Stefano de Gironcoli <I><degironc@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: Stefano de Gironcoli <degironc@sissa.it><BR>Subject: Re: [Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation<BR>To: pw_forum@pwscf.org<BR>Date: Sunday, July 1, 2012, 5:40 PM<BR><BR>
<DIV id=yiv317332559>
<DIV>
<DIV class=yiv317332559moz-cite-prefix>Dear meghdad saeedian<BR> the reported error appears to be in tabd.f90 ... in the lines starting with an !<BR> however when using the tabd.f90 you sent i can compile the code with no error.<BR> it must be some special character that slipped in your file .. as the changes are simple you can try to reimplement them starting from a fresh version of tabd.f90... or see if the attached file (which is just your version as received that works for me) is working now.<BR> <BR>stefano<BR><BR><BR>On 07/01/2012 09:43 AM, meghdad saeedian wrote:<BR></DIV>
<BLOCKQUOTE type="cite"><PRE>
Dear Emine
before all, thanks for your consideration.
after that,
</PRE>
<BLOCKQUOTE type="cite"><PRE>Ok so let me understand
</PRE></BLOCKQUOTE><PRE>that's right. you undrestand the problem precisely.
</PRE>
<BLOCKQUOTE type="cite"><PRE>Please send more info on the configuration of your machine
</PRE></BLOCKQUOTE><PRE>architecture : x86_64
Linix Version : CentOS 5.5
Fortran Compiler : ifort version 12.1.0
Code Version : espresso-5.0/
</PRE>
<BLOCKQUOTE type="cite"><PRE>you can attach them as well.
</PRE></BLOCKQUOTE><PRE>tabd.f90 & set_hubbard_l.f90 are attached
Thanks
MS
--- On Sun, 7/1/12, Emine Kucukbenli <A class=yiv317332559moz-txt-link-rfc2396E href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" rel=nofollow target=_blank ymailto="mailto:kucukben@sissa.it"><kucukben@sissa.it></A> wrote:
From: Emine Kucukbenli <A class=yiv317332559moz-txt-link-rfc2396E href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" rel=nofollow target=_blank ymailto="mailto:kucukben@sissa.it"><kucukben@sissa.it></A>
Subject: Re: [Pw_forum] Problem in using GGA+U for the PbSe Calculation
To: <A class=yiv317332559moz-txt-link-abbreviated href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" rel=nofollow target=_blank ymailto="mailto:meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</A>
Date: Sunday, July 1, 2012, 4:58 AM
Ok so let me understand,
Now we are talking about another machine, where the code compiles
successfully after the modifications to those two files, but gives the
"pseudo potential not yet inserted" error in runtime (in PbSe case),
even though you have supplied them in the lists we have mentioned
before.
I am sorry I find it a bit hard to understand why this would happen.
Please send more info on the configuration of your machine, version of
the code, compilers you use, so i can see if i can reproduce it. i am
also curious about the files you have modified. you can attach them as
well.
ciao
emine
Quoting meghdad saeedian <A class=yiv317332559moz-txt-link-rfc2396E href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" rel=nofollow target=_blank ymailto="mailto:meghdad_saeedian@yahoo.com"><meghdad_saeedian@yahoo.com></A>:
</PRE>
<BLOCKQUOTE type="cite"><PRE>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@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 <A class=yiv317332559moz-txt-link-rfc2396E href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" rel=nofollow target=_blank ymailto="mailto:kucukben@sissa.it"><kucukben@sissa.it></A> wrote:
From: Emine Kucukbenli <A class=yiv317332559moz-txt-link-rfc2396E href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" rel=nofollow target=_blank ymailto="mailto:kucukben@sissa.it"><kucukben@sissa.it></A>
Subject: Re: [Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe
Calculation
To: <A class=yiv317332559moz-txt-link-abbreviated href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" rel=nofollow target=_blank ymailto="mailto:meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</A>
Date: Saturday, June 30, 2012, 8:57 PM
Dear Meghdad,
</PRE>
<BLOCKQUOTE type="cite"><PRE>I didnt know that I should make it again.
</PRE></BLOCKQUOTE><PRE>Good, now you know :)
</PRE>
<BLOCKQUOTE type="cite"><PRE>what can I do now?
</PRE></BLOCKQUOTE><PRE>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 <A class=yiv317332559moz-txt-link-rfc2396E href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" rel=nofollow target=_blank ymailto="mailto:meghdad_saeedian@yahoo.com"><meghdad_saeedian@yahoo.com></A>:
</PRE>
<BLOCKQUOTE type="cite"><PRE>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
</PRE></BLOCKQUOTE><PRE> -I../Modules -I. -c tabd.f90
</PRE>
<BLOCKQUOTE type="cite"><PRE>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@meghdad-Vostro-1320:
what can I do now?
MS
--- On Sat, 6/30/12, Emine Kucukbenli <A class=yiv317332559moz-txt-link-rfc2396E href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" rel=nofollow target=_blank ymailto="mailto:kucukben@sissa.it"><kucukben@sissa.it></A> wrote:
From: Emine Kucukbenli <A class=yiv317332559moz-txt-link-rfc2396E href="http://us.mc1406.mail.yahoo.com/mc/compose?to=kucukben@sissa.it" rel=nofollow target=_blank ymailto="mailto:kucukben@sissa.it"><kucukben@sissa.it></A>
Subject: Re: [Pw_forum] Problem in using GGA+U for the PbSe Calculation
To: <A class=yiv317332559moz-txt-link-abbreviated href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" rel=nofollow target=_blank ymailto="mailto:meghdad_saeedian@yahoo.com">meghdad_saeedian@yahoo.com</A>
Date: Saturday, June 30, 2012, 7:11
</PRE></BLOCKQUOTE><PRE> PM
</PRE>
<BLOCKQUOTE type="cite"><PRE>
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 <A class=yiv317332559moz-txt-link-rfc2396E href="http://us.mc1406.mail.yahoo.com/mc/compose?to=meghdad_saeedian@yahoo.com" rel=nofollow target=_blank ymailto="mailto:meghdad_saeedian@yahoo.com"><meghdad_saeedian@yahoo.com></A>:
</PRE>
<BLOCKQUOTE type="cite"><PRE>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
</PRE></BLOCKQUOTE></BLOCKQUOTE><PRE>
</PRE>
<BLOCKQUOTE type="cite">
<BLOCKQUOTE type="cite"><PRE> !
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' )
</PRE></BLOCKQUOTE></BLOCKQUOTE><PRE> hubbard_occ = 4.d0
</PRE>
<BLOCKQUOTE type="cite">
<BLOCKQUOTE type="cite"><PRE> !
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,
</PRE></BLOCKQUOTE></BLOCKQUOTE><PRE> nat= 2, ntyp= 2, nbnd=11,
</PRE>
<BLOCKQUOTE type="cite">
<BLOCKQUOTE type="cite"><PRE> 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
</PRE></BLOCKQUOTE></BLOCKQUOTE><PRE> Pb 207.21
</PRE>
<BLOCKQUOTE type="cite">
<BLOCKQUOTE type="cite"><PRE> 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
</PRE></BLOCKQUOTE></BLOCKQUOTE><PRE> graduated from the University Of Tehran, Departemant Of Physics
</PRE></BLOCKQUOTE><PRE>
</PRE><BR>
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