[Pw_forum] ib

[Paolo Giannozzi]

Hard to say, since you do not provide your input file but just a few lines
(which run without any error when inserted in another job)

Paolo

On Wed, May 25, 2016 at 5:51 PM, ashkan shekaari <shekaari at gmail.com> wrote:

> 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 <shekaari at gmail.com>
> 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 <shekaari at gmail.com>
>> 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 <p.giannozzi at gmail.com>
>>> wrote:
>>>
>>>> it is
>>>>
>>>> On Wed, May 25, 2016 at 12:48 PM, ashkan shekaari <shekaari at gmail.com>
>>>> 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.*
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> 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
>>>>
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160525/2e117b57/attachment.html>