Dear Paolo and Axel,<br><br>I am using Ubuntu 7.10 gutsy gibbon version... and bash shell ... i removed th () from the line 2 of check_failure.sh file... and on running example 01 ... i get ...<br><br>../check_failure.sh: 2: function: not found<br>
test: 8: 0: unexpected operator<br>../check_failure.sh: 9: Syntax error: "}" unexpected<br><br>my check_failure.sh file is <br><br># function to test the exit status of a job<br>function check_failure {<br> # usage: check_failure $?<br>
if test $1 != 0; then<br> $ECHO "Error condition encountered during test: exit status = $1"<br> $ECHO "Aborting"<br> exit 1<br> fi<br>}<br><br><br><br><div class="gmail_quote">
On Sun, Mar 23, 2008 at 12:47 PM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Today's Topics:<br>
<br>
1. Re: error in relaxation (Paolo Giannozzi)<br>
2. Re: pain in running example (Paolo Giannozzi)<br>
3. CaCuO2 and LDA+U (Chao Cao)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sat, 22 Mar 2008 17:20:10 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@nest.sns.it">giannozz@nest.sns.it</a>><br>
Subject: Re: [Pw_forum] error in relaxation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:200803221720.10168.giannozz@nest.sns.it">200803221720.10168.giannozz@nest.sns.it</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
On Friday 21 March 2008 09:34, <a href="mailto:madhura@jncasr.ac.in">madhura@jncasr.ac.in</a> wrote:<br>
<br>
> I am using version 3.2 of package to perform surface calculations.<br>
<br>
you should as a strict minumum use 3.2.3, that contains many bug fixes<br>
<br>
> lsda relaxation : a final configuration with zero<br>
> absolute magnetization has been found<br>
><br>
> the program is checking if it is really the minimum energy structure<br>
> by performing a new scf iteration without any "electronic" history<br>
> --<br>
> And the job stops till the run time limit is over, even when restarted, it<br>
> gives the same message and nothing happens again till run time gets over.<br>
> Is it going in some kind of infinite loop or something?<br>
<br>
it is a bug that has already been fixed, probably in the cvs version<br>
<br>
Paolo<br>
<br>
--<br>
Paolo Giannozzi, Democritos and Udine University<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Sat, 22 Mar 2008 17:16:49 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@nest.sns.it">giannozz@nest.sns.it</a>><br>
Subject: Re: [Pw_forum] pain in running example<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:200803221716.49022.giannozz@nest.sns.it">200803221716.49022.giannozz@nest.sns.it</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
On Saturday 22 March 2008 05:30, Axel Kohlmeyer wrote:<br>
<br>
> let's see if we can solve this without bothering paolo...<br>
<br>
...who moreover is on a 56k line from his mother's phone...<br>
<br>
> SG> ../check_failure.sh: 2: Syntax error: "(" unexpected<br>
> SG><br>
> SG> could u plz help me out<br>
><br>
> you have to look at what line 2 in check_failure.sh does.<br>
<br>
some machines don't like the syntax used in the definition of<br>
function check_failure . Somebody told me something about<br>
/bin/sh being linked on some linux distributions (Ubuntu?) to<br>
some funny shell instead of a true Bourne shell or to bash. It<br>
should work if the () are removed from the first line of<br>
check_failure.sh<br>
<br>
Paolo<br>
--<br>
Paolo Giannozzi, Democritos and Udine University<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Sat, 22 Mar 2008 13:43:49 -0400<br>
From: Chao Cao <<a href="mailto:cao@qtp.ufl.edu">cao@qtp.ufl.edu</a>><br>
Subject: [Pw_forum] CaCuO2 and LDA+U<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:47E54555.9030301@qtp.ufl.edu">47E54555.9030301@qtp.ufl.edu</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
Dear PWSCF users and developers:<br>
<br>
I have been trying to use PWSCF's implementation of LDA+U to calculate<br>
the electronic structure of CaCuO2 lately. In VASP, once I turn on U, it<br>
gives AFM ground state and reasonable gap separation at E_F. However,<br>
the procedure seems to be much harder for PWSCF. While it gets AFM gs<br>
correctly, I can never get a band gap. I searched the forum, and I<br>
realized that the initial occupation number might be important, but the<br>
several combinations I tried seem to give me the same result. So, is<br>
there any hint or suggestions, especially how to choose initial<br>
occupation numbers? Thanks in advance.<br>
<br>
<br>
Best,<br>
<br>
Chao Cao<br>
<br>
<br>
And, here's my input file:<br>
<br>
&control<br>
calculation = 'scf'<br>
restart_mode = 'from_scratch'<br>
prefix = 'CaCuO2'<br>
disk_io = 'low'<br>
outdir = './'<br>
/<br>
&system<br>
ibrav = 0, celldm(1) = 1.88972688, ntyp = 4, nat = 16<br>
nbnd=80, ecutwfc = 32, ecutrho = 400<br>
nspin = 2, starting_magnetization(2)=0.5, starting_magnetization(3)=-0.5<br>
lda_plus_u = .true., Hubbard_U(2) = 6.5, Hubbard_U(3) = 6.5<br>
occupations = 'smearing', smearing = 'mp', degauss = 0.007<br>
/<br>
&electrons<br>
mixing_beta = 0.2<br>
conv_thr = 1.0d-9<br>
/<br>
ATOMIC_SPECIES<br>
Ca 1.0 Ca.pbe-nsp-van.UPF<br>
Cuu 1.0 Cu.pbe-n-van.UPF<br>
Cud 1.0 Cu.pbe-n-van.UPF<br>
O 1.0 O.pbe-van.UPF<br>
ATOMIC_POSITIONS crystal<br>
Ca 0.25 0.75 0.25<br>
Ca 0.75 0.25 0.25<br>
Ca 0.25 0.75 0.75<br>
Ca 0.75 0.25 0.75<br>
Cuu 0.25 0.25 0.00<br>
Cuu 0.75 0.75 0.50<br>
Cud 0.75 0.75 0.00<br>
Cud 0.25 0.25 0.50<br>
O 0.00 0.00 0.00<br>
O 0.50 0.00 0.00<br>
O 0.00 0.50 0.00<br>
O 0.50 0.50 0.00<br>
O 0.00 0.00 0.50<br>
O 0.50 0.00 0.50<br>
O 0.00 0.50 0.50<br>
O 0.50 0.50 0.50<br>
K_POINTS automatic<br>
8,8,4,1,1,1<br>
CELL_PARAMETERS cubic<br>
3.878393250 3.878393249 0.000000000<br>
-3.878393249 3.878393250 0.000000000<br>
0.000000000 0.000000000 6.409031058<br>
<br>
<br>
<br>
<br>
--<br>
Chao Cao<br>
<br>
Quantum Theory Project and Department of Physics<br>
University of Florida, Gainesville, FL 32611<br>
U.S.A.<br>
<br>
<br>
<br>
------------------------------<br>
<br>
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End of Pw_forum Digest, Vol 9, Issue 31<br>
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</blockquote></div><br>