VASP 5.2 and CONTCAR files

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metosa
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VASP 5.2 and CONTCAR files

#1 Post by metosa » Mon May 25, 2009 1:59 pm

Hi,

We have recently upgraded to vasp 5.2.

Our problem is that CONTARs generated with vasp 5.2 is not compatible with older versions. New vasp adds a line containing atom information to the CONTCARs. Our visualization tools (VESTA...) and scripts do not understand CONTCARs. Even vasp 4.6 do not understand vasp 5.2 CONTCARs as POSCAR....

How can ve prevent this situation ?
Can we modify the vasp code files ? If so, which lines...

----POSCAR----
systemx
1.00000000000000
2.4649999999999999 0.0000000000000000 0.0000000000000000
0.0000000000000000 23.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 9.9999999999999964
5 5
Direct
0.5037768256733397 0.1091864655149025 -0.0000003669165434
0.0024231410422420 0.2037776464893860 -0.0000001423893188
0.5015323254726387 0.2987072691063380 -0.0000003423035529
0.0013982574818563 0.3939021608015714 0.9999960553132785
0.5012000646284720 0.4903877572768863 0.0000193383385749
0.0035708352874256 0.1393500974831601 -0.0000000042872012
0.5022683582993777 0.2348846680321348 -0.0000003359231600
0.0014847954522989 0.3300268754514138 0.0000005218048660
0.5013741393148736 0.4249819543016217 0.9999872610331654
0.0013042014636313 0.5181291009332052 -0.0000011808463632


---- CONTCAR from vasp 5.2 ----

systemx
1.00000000000000
2.4649999999999999 0.0000000000000000 0.0000000000000000
0.0000000000000000 23.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 9.9999999999999964
B N
5 5
Direct
0.5037768256733397 0.1091864655149025 -0.0000003669165434
0.0024231410422420 0.2037776464893860 -0.0000001423893188
0.5015323254726387 0.2987072691063380 -0.0000003423035529
0.0013982574818563 0.3939021608015714 0.9999960553132785
0.5012000646284720 0.4903877572768863 0.0000193383385749
0.0035708352874256 0.1393500974831601 -0.0000000042872012
0.5022683582993777 0.2348846680321348 -0.0000003359231600
0.0014847954522989 0.3300268754514138 0.0000005218048660
0.5013741393148736 0.4249819543016217 0.9999872610331654
0.0013042014636313 0.5181291009332052 -0.0000011808463632
Last edited by metosa on Mon May 25, 2009 1:59 pm, edited 1 time in total.

metosa
Newbie
Newbie
Posts: 46
Joined: Sun Jul 22, 2007 2:32 pm
License Nr.: 5-254
Location: Bilkent University, Ankara, TURKEY
Contact:

VASP 5.2 and CONTCAR files

#2 Post by metosa » Sun Jun 14, 2009 1:41 pm

Below script solves this problem temporarily.

#!/usr/bin/env bash

file=$1
random=$RANDOM
pos5s_case=`awk "NR==9" $file | awk '{print NF}'`
if [ $pos5s_case = 1 ]; then
awk "NR<6" $file >> $1.$random
awk "NR>6" $file >> $1.$random
mv $1.$random $file
exit
fi

pos5_case=`awk "NR==6" $file | awk '{print ($1*1)}'`
if [ $pos5_case = 0 ]; then
awk "NR<6" $file >> $1.$random
awk "NR>6" $file >> $1.$random
mv $1.$random $file
exit
fi

----------------

usage: ./script CONTCAR
Last edited by metosa on Sun Jun 14, 2009 1:41 pm, edited 1 time in total.

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