[Pw_forum] Error from coset

Sergey Lisenkov proffess at yandex.ru
Wed Nov 23 16:38:33 CET 2005


Dear Paolo,

>you can supply atomic positions in crystal coordinates. 

That is I actually did.

>No warranty
>that the crystal axis we use are the same of vasp, though, but in
>the case of simple orthorhombic, the choice of the axis is obvious

Yes, you are right. The settings of rhombohedral unit cell in VASP are different in PWscf, so I must use ibrav 0 and CELL_PARAMETERS.

Thanks,
  Sergey



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