Here is the parabolfit_lapw file attached.
On 11/18/2017 01:37 PM, Lyudmila wrote:
18.11.2017 15:21, Lyudmila wrote:
Better try and find the place in parabolfit that determines which part
of the output should be rewritten in the ZrO2.ene and ZrO2.latparam. I
think that this line should be changed somehow:
grepline :lat '*mon*.scf' 1 -s| cut -c27->$file.latparam
I have looked through this: the file latparam contains all 3 angles, and
eosfit6 in a 4-d case takes only one angle (the first one, maybe, that
is, the forth column).
So two variants:
1) to move the column of changing angles to a proper place.
That is, you are doing parabolfit, than change columns in the file
latparam, and do 'x eosfit6'
2) you are doing parabolfit, than do 'x eosfit6' and answer that you
have 6 dimensions - and it will consider 6 columns, in the output you'll
see much more variables.
By the way, my new version of parabolfit has a misfit: version 3 (abc
change) looks like
grepline :ene "*abc*$scf" 1 -s| cut -c40- >$file.ene
grepline :lat "*abc*$scf" 1 -s| cut -c27->$file.latparam
And program does not have $scf here. I think it should be changed to:
grepline :ene "*abc*scf" 1 -s| cut -c40- >$file.ene
grepline :lat "*abc*scf" 1 -s| cut -c27->$file.latparam
Best wishes,
Lyudmila Dobysheva
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
#!/bin/csh -f
set file = `pwd`
set file = $file:t #tail of file-names
unset help
unset type
unset scf
set angle
while ($#argv)
switch ($1)
case -h:
set help
shift; breaksw
case -t:
shift
set type = $1
shift; breaksw
case -p:
# shift
set terminal = png
shift; breaksw
case -f:
shift; set file = $1
shift; breaksw
case -scf:
shift; set scf = $1
shift; breaksw
case -a:
set angle = a
shift; breaksw
case -b:
set angle = b
shift; breaksw
case -g:
set angle = g
shift; breaksw
default:
shift; breaksw
endsw
end
if ($?help) goto help
if !($?type) then
echo 'enter dimensionality (2-4) of fit:'
set type=$<
endif
if( $type == '2' ) then
if( ! $?scf ) set scf='*a+c*.scf'
grepline :ene "$scf" 1 -s| cut -c40- >$file.ene
grepline :lat "$scf" 1 -s| cut -c36->$file.latparam
else if( $type == '3' ) then
if( ! $?scf ) set scf='*abc*.scf'
grepline :ene "$scf" 1 -s| cut -c40- >$file.ene
grepline :lat "$scf" 1 -s| cut -c27->$file.latparam
else if( $type == '4' ) then
if( ! $?scf ) set scf='*mon*.scf'
grepline :ene "$scf" 1 -s| cut -c40- >$file.ene
grepline :lat "$scf" 1 -s| cut -c27->$file.latparam
if($angle == 'b') then
grepline :lat "$scf" 1 -s| cut -c27-57,67-73->$file.latparam
endif
if($angle == 'g') then
grepline :lat "$scf" 1 -s| cut -c27-57,73->$file.latparam
endif
endif
echo The following scf files were used for analysis:
foreach i ($scf)
echo $i
end
echo " "
echo "$file.ene and $file.latparam generated"
echo " "
echo $type | x_lapw eosfit6
exit(0)
help:
cat <<EOF
parabolfit_lapw is an interface for fitting E vs. 2-4-dim lattice parameters
by a non-linear least squares fit (eosfit6) using PORT routines.
Once you have several scf calculations at different volumes (usually generated
with "optimize.job") it generates the required "$file.ene" and "$file.latparam"
parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g]
-a/b/g allows to specify alpha,beta or gamma in 4D fit.
EOF
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
