[Pw_forum] Pw_forum Digest, Vol 9, Issue 31
sreekar guddeti
colonel.sreekar at gmail.com
Sun Mar 23 13:31:06 CET 2008
Dear Paolo and Axel,
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 ...
../check_failure.sh: 2: function: not found
test: 8: 0: unexpected operator
../check_failure.sh: 9: Syntax error: "}" unexpected
my check_failure.sh file is
# function to test the exit status of a job
function check_failure {
# usage: check_failure $?
if test $1 != 0; then
$ECHO "Error condition encountered during test: exit status = $1"
$ECHO "Aborting"
exit 1
fi
}
On Sun, Mar 23, 2008 at 12:47 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: error in relaxation (Paolo Giannozzi)
> 2. Re: pain in running example (Paolo Giannozzi)
> 3. CaCuO2 and LDA+U (Chao Cao)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 22 Mar 2008 17:20:10 +0100
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Subject: Re: [Pw_forum] error in relaxation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <200803221720.10168.giannozz at nest.sns.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote:
>
> > I am using version 3.2 of package to perform surface calculations.
>
> you should as a strict minumum use 3.2.3, that contains many bug fixes
>
> > lsda relaxation : a final configuration with zero
> > absolute magnetization has been found
> >
> > the program is checking if it is really the minimum energy
> structure
> > by performing a new scf iteration without any "electronic" history
> > --
> > And the job stops till the run time limit is over, even when restarted,
> it
> > gives the same message and nothing happens again till run time gets
> over.
> > Is it going in some kind of infinite loop or something?
>
> it is a bug that has already been fixed, probably in the cvs version
>
> Paolo
>
> --
> Paolo Giannozzi, Democritos and Udine University
>
>
> ------------------------------
>
> Message: 2
> Date: Sat, 22 Mar 2008 17:16:49 +0100
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Subject: Re: [Pw_forum] pain in running example
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <200803221716.49022.giannozz at nest.sns.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Saturday 22 March 2008 05:30, Axel Kohlmeyer wrote:
>
> > let's see if we can solve this without bothering paolo...
>
> ...who moreover is on a 56k line from his mother's phone...
>
> > SG> ../check_failure.sh: 2: Syntax error: "(" unexpected
> > SG>
> > SG> could u plz help me out
> >
> > you have to look at what line 2 in check_failure.sh does.
>
> some machines don't like the syntax used in the definition of
> function check_failure . Somebody told me something about
> /bin/sh being linked on some linux distributions (Ubuntu?) to
> some funny shell instead of a true Bourne shell or to bash. It
> should work if the () are removed from the first line of
> check_failure.sh
>
> Paolo
> --
> Paolo Giannozzi, Democritos and Udine University
>
>
> ------------------------------
>
> Message: 3
> Date: Sat, 22 Mar 2008 13:43:49 -0400
> From: Chao Cao <cao at qtp.ufl.edu>
> Subject: [Pw_forum] CaCuO2 and LDA+U
> To: pw_forum at pwscf.org
> Message-ID: <47E54555.9030301 at qtp.ufl.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Dear PWSCF users and developers:
>
> I have been trying to use PWSCF's implementation of LDA+U to calculate
> the electronic structure of CaCuO2 lately. In VASP, once I turn on U, it
> gives AFM ground state and reasonable gap separation at E_F. However,
> the procedure seems to be much harder for PWSCF. While it gets AFM gs
> correctly, I can never get a band gap. I searched the forum, and I
> realized that the initial occupation number might be important, but the
> several combinations I tried seem to give me the same result. So, is
> there any hint or suggestions, especially how to choose initial
> occupation numbers? Thanks in advance.
>
>
> Best,
>
> Chao Cao
>
>
> And, here's my input file:
>
> &control
> calculation = 'scf'
> restart_mode = 'from_scratch'
> prefix = 'CaCuO2'
> disk_io = 'low'
> outdir = './'
> /
> &system
> ibrav = 0, celldm(1) = 1.88972688, ntyp = 4, nat = 16
> nbnd=80, ecutwfc = 32, ecutrho = 400
> nspin = 2, starting_magnetization(2)=0.5, starting_magnetization(3)=-0.5
> lda_plus_u = .true., Hubbard_U(2) = 6.5, Hubbard_U(3) = 6.5
> occupations = 'smearing', smearing = 'mp', degauss = 0.007
> /
> &electrons
> mixing_beta = 0.2
> conv_thr = 1.0d-9
> /
> ATOMIC_SPECIES
> Ca 1.0 Ca.pbe-nsp-van.UPF
> Cuu 1.0 Cu.pbe-n-van.UPF
> Cud 1.0 Cu.pbe-n-van.UPF
> O 1.0 O.pbe-van.UPF
> ATOMIC_POSITIONS crystal
> Ca 0.25 0.75 0.25
> Ca 0.75 0.25 0.25
> Ca 0.25 0.75 0.75
> Ca 0.75 0.25 0.75
> Cuu 0.25 0.25 0.00
> Cuu 0.75 0.75 0.50
> Cud 0.75 0.75 0.00
> Cud 0.25 0.25 0.50
> O 0.00 0.00 0.00
> O 0.50 0.00 0.00
> O 0.00 0.50 0.00
> O 0.50 0.50 0.00
> O 0.00 0.00 0.50
> O 0.50 0.00 0.50
> O 0.00 0.50 0.50
> O 0.50 0.50 0.50
> K_POINTS automatic
> 8,8,4,1,1,1
> CELL_PARAMETERS cubic
> 3.878393250 3.878393249 0.000000000
> -3.878393249 3.878393250 0.000000000
> 0.000000000 0.000000000 6.409031058
>
>
>
>
> --
> Chao Cao
>
> Quantum Theory Project and Department of Physics
> University of Florida, Gainesville, FL 32611
> U.S.A.
>
>
>
> ------------------------------
>
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>
> End of Pw_forum Digest, Vol 9, Issue 31
> ***************************************
>
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