Author Topic: error reading XDATCAR files for npt simulations  (Read 64 times)

starmm11

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error reading XDATCAR files for npt simulations
« on: July 17, 2018, 01:30:04 AM »
Hi!

I did the ab initio molecular dynamics simulations in the VASP package with NPT thermostat. Within NPT thermostat
stress in the system is achieved on each time step by changing the coordinates of box. I got the output file
XDATCAR which contains both the atomic coordinates and the box coordinate matrix. However, I've got the error
message during reading XDATCAR in Ovito. I suppose that Ovito does not support XDATCAR files with changing
box coordinates.

Best,
Ilya

Alexander Stukowski

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Re: error reading XDATCAR files for npt simulations
« Reply #1 on: July 17, 2018, 11:45:05 AM »
Dear Ilya,

The support for XDATCAR files has been improved in Ovito recently. While older versions could only read files with fixed cell geometry, the latest development version supports more variants of the XDATCAR format, corresponding to various settings of the ISIF parameter of VASP. So please download the latest dev build of Ovito and try again.

-Alex

starmm11

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Re: error reading XDATCAR files for npt simulations
« Reply #2 on: July 17, 2018, 02:13:20 PM »
Thank you very much for you work!

Regards,
Ilya