[Pw_forum] is there a way to convert a 'PRIMVEC' block (from xcrysden) into 'celldm' understood by QE

[Hans Horn]

Thanks, Paolo and Tone, for your knowledgeable advice!
Hans

On 9/8/2014 12:17 AM, Paolo Giannozzi wrote:
> I would suggest to use CELL_PARAMETERS Angstrom and to set
> celldm(1) to its true value (in a.u.; or "a", in Angstrom)
>
> Paolo
>
> On Mon, 2014-09-08 at 08:21 +0200, Tone Kokalj wrote:
>> On Sat, 2014-09-06 at 10:59 +0200, Paolo Giannozzi wrote:
>>> On Fri, 2014-09-05 at 17:11 -0700, Hans Horn wrote:
>>>
>>>> is there a way to convert a 'PRIMVEC' block (from xcrysden)
>>>> into 'celldm' as understood by QE ?
>>> I guess it is easier to convert the PRIMVEC block into
>>> the CELL_PARAMETERS card
>> ... which can be done verbatim if you specify:
>>
>> ibrav = 0 and celldm(1)=1.88973 (angstrom-to-bohr conversion factor) in
>> the SYSTEM namelist.
>>
>>
>> Regards,