I run a MD simulation of metal-ion water system using vasp4.6.
The total atoms are 193. The cell dimension is 14.2x14.2x14.2.
The potim is 1 fs. MD cycle (NSW) is 10000. The header in the output file is as follwos:
193 193 10000 !This is atoom numbers and MD cycle
0.1483569E+02 0.1420000E-08 0.1420000E-08 0.1420000E-08 0.1000000E-14
400.000000000000! This is temperature
CAR
unknown system
I am unable to get the first four of the second line.
my cell dimension is 14.2 Anstrom ie. 14.2x10-8cm but how it is writing .1420000E-08. What is the unit of it.
Thank in advance.
SMA
header of XDATCAR in vasp4.6
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musharaf
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header of XDATCAR in vasp4.6
Last edited by musharaf on Tue Sep 25, 2012 7:58 am, edited 1 time in total.
skmali
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support_vasp
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Re: header of XDATCAR in vasp4.6
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