VMD-L Mailing List

From: matt watkins (ucapmw0_at_ucl.ac.uk)
Date: Fri Feb 12 2010 - 19:54:08 CST

Hi,

what version of VMD are you using? I think that 1.8.7 should load POSCAR
( or CONTCAR) and CHGCAR consistently. At least for hexagonal cells it
worked correctly for me.

Matt

On Sat, 13 Feb 2010 06:00:45 +0900, Axel Kohlmeyer <akohlmey_at_gmail.com>
wrote:

> On Fri, 2010-02-12 at 13:29 -0600, Decai Yu wrote:
>> Dear All,
>>
>>
>>
>> I am trying to load VASP CHGCAR and xyz file together to VMD.
>>
>> The xyz file is converted from CHGCAR.
>>
>> However, it seems that charge density and atoms in xyz file do not
>> overlap.
>>
>> How can I solve this problem?
>
> i don't anything about VASP, or the corresponding plugins,
> but could it be that your system is not orthorhombic?
>
> in that case, the density is most likely rotated
> for proper PBC display and you'd have to use the
> same transformation on the coordinates. do you
> have the coordinates in a different format? one
> that has the cell included...
>
>
> axel.
>
>>
>> You help is appreciated.
>>
>>
>>
>> Regards,
>>
>>
>>
>> Decai Yu
>>
>> Northwestern University
>>
>>
>>
>>
>>
>>
> 

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