[Pw_forum] Strained Graphene Nanoribbon

[swapnil chandratre]

Hi Arles,

Sorry, I realized the same, the reason I chose 1 1 100 was, I was using
another quantum software and the forum there had displayed results with
having the k points as 100, so to be in better position to be able to
compare with their result I chose 100, but as you have pointed out and I
learned myself, the decision was indeed insane. I am still trying to learn
how specifically can one decide on k points, do you have any suggestion on k
points for my input file,

On Thu, May 12, 2011 at 10:11 AM, Arles V. Gil Rebaza <arvifis at gmail.com>wrote:

> Why do you choose  1 1 100  k-points.... this is an insane
> desicion....!!!!!!
>
> PhD std. Arles V. Gil Rebaza
> Instituto de Física de La Plata
> La Plata - Argentina
>
>
>
>
>
> 2011/5/12 swapnil chandratre <swapnil.chandratre at gmail.com>
>
>> Hi,
>>
>> Thank you for sparing time on this, I will try to get it resolved sooner.
>> Any suggestions are heartily welcomed.
>>
>>
>> On Thu, May 12, 2011 at 9:03 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:
>>
>>>
>>> On May 12, 2011, at 15:49 , swapnil chandratre wrote:
>>>
>>> >  I just wanted to know if there is no error with the script
>>>
>>> I don't know if there is an error in the script. I just tried to
>>> run it on a PC, it starts but it is definitely too large for a
>>> single CPU. Since the code writes > 800Mb Kohn-Sham
>>> wavefunctions for each of the 100 k-points, insufficient disk
>>> space looks like a promising explanation
>>>
>>> P.
>>> ---
>>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>>
>>>
>>>
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>>
>>
>>
>> --
>> Regards,
>> Swapnil Chandratre
>> Graduate Student
>> Dept. of Mechanical Engineering,
>> University of Houston,
>> Houston, TX
>> (M)-713-294-9546
>>
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>>
>
>
> --
> ###--------->   Arles V.   <---------###
>
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>


-- 
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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