QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: markmick on November 14, 2015, 22:15

Title: Changes to POSCAR
Post by: markmick 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

Title: Re: Changes to POSCAR
Post by: zh 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.