VASP 5.2 and CONTCAR files
Posted: 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
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