Author Topic: Changes to POSCAR  (Read 2763 times)

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Offline markmick

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Changes to POSCAR
« on: November 14, 2015, 22:15 »
I import a known, good WS2 POSCAR file (see the attached POSCAR-GOOD).   When I export this file I get the other attached file (POSCAR-GOOD-VNL).  However, the lattice parameters have changed.  A VASP run works OK on the POSCAR-GOOD file, but crashes on the POSCAR-GOOD-VNL file. 

How do I prevent VNL from modifying the poscar?   Or how do I make VASP work with the exported POSCAR-GOOD-VNL version?  Still learning how to use VNL!

Thanks,
Mark

Offline zh

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Re: Changes to POSCAR
« Reply #1 on: November 15, 2015, 07:40 »
The problem may be caused that the lattice vectors defined in the POSCAR-GOOD-VNL file are in the left-hand rotation matrix. If you change the order of the first and second lattice vectors in the POSCAR-GOOD-VNL file, such modification will make it work with vasp code.