Dear Paolo,
I got the right input for super cell:
&system
ibrav = 4,
a = 6.3220,
b = 6.3220,
c = 15.70,
cosAB=-0.5,
cosAC=0.0,
cosBC=0.0,
but I have an error as below:
task # 1
from input : error # 1
do not specify both celldm and a,b,c!
This is while I have not used celldm. Is anything wrong with the input file?
*--*
*All the best,*
*Ashkan Shekaari*
*Plasma Physics Research Center, Science and Research Branch, *
*I A U, 14778-93855 Tehran, Iran.*
On Wed, May 25, 2016 at 3:38 PM, ashkan shekaari <[email protected]> wrote:
> Or, what other quantities or namelists should be used?
>
> *--*
> *All the best,*
> *Ashkan Shekaari*
> *Plasma Physics Research Center, Science and Research Branch, *
> *I A U, 14778-93855 Tehran, Iran.*
>
> On Wed, May 25, 2016 at 3:32 PM, ashkan shekaari <[email protected]>
> wrote:
>
>> Could you please tell me how?
>>
>> For example for a 2*2 super cell of 2D-mos2 I have:
>>
>> ibrav = 0,
>> celldm(1) = 5.9735,
>>
>> CELL_PARAMETERS (alat= 5.97350000)
>> 2.00 0.00 0.00
>> -1.00 1.73 0.00
>> 0.00 0.00 5.00
>>
>> ,but I wanna use ibrav=4.
>>
>> How these parameters should be changed?
>>
>> *--*
>> *All the best,*
>> *Ashkan Shekaari*
>> *Plasma Physics Research Center, Science and Research Branch, *
>> *I A U, 14778-93855 Tehran, Iran.*
>>
>> On Wed, May 25, 2016 at 3:22 PM, Paolo Giannozzi <[email protected]>
>> wrote:
>>
>>> it is
>>>
>>> On Wed, May 25, 2016 at 12:48 PM, ashkan shekaari <[email protected]>
>>> wrote:
>>>
>>>> Dear experts,
>>>>
>>>> Is it possible to make a super cell without setting ibrav=0 ?
>>>> *--*
>>>> *All the best,*
>>>> *Ashkan Shekaari*
>>>> *Plasma Physics Research Center, Science and Research Branch, *
>>>> *I A U, 14778-93855 Tehran, Iran.*
>>>>
>>>> _______________________________________________
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>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>>
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>>>
>>
>>
>
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