[Pw_forum] input of B10 STRUCTURE

[Wang Di]

http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3900444

web of input

2011/8/30 bhabya sahoo <bdslipun at gmail.com>

> how can one give the spce group for tetragonal and orthorombhic structures
> in espresso
>
>
> On Tue, Aug 30, 2011 at 8:43 AM, Wang Di <didi5158 at gmail.com> wrote:
>
>> Dear sahoo:
>>
>> the simplest method is that: no matter the crystal structure are
>> primitive, face, base or body one, simply set the primitive one, then import
>> the position of all atoms in the unit cell.  (the position of all atoms can
>> get from the *.cell file using Ms software)
>>
>> wang di
>>
>> 2011/8/30 bhabya sahoo <bdslipun at gmail.com>
>>
>>> WHAT SHOULD BE THE INPUT STRUCTURE OF B10 IN ESPRESSO
>>> what should be the value of ibrv  either tetragonal primitive or bct and
>>> what is the position of atoms in the unit cell(no of atoms)
>>> beacause i am not getting the true structure in Crystden view.
>>>
>>>
>>>
>>>
>>>
>>>
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>>>
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>>>
>>>
>>>
>>>
>>>
>>> bd sahoo
>>> reserch scholar
>>> barc
>>> mumbai
>>>
>>>
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>>>
>>
>>
>> --
>> -----------------------------------------------------------------
>> *Wang Di**
>> The Crystal Lab,*
>> *AnHui Institute of Optics and Fine Mechanics, ***
>> *Chinese Academy of Sciences,**
>> No350. , Shushanhu Road, Hefei, 230031, China**,
>> E-mail: WangDiean at gmail.com** ,*
>> -----------------------------------------------------------------
>>
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>>
>
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-- 
-----------------------------------------------------------------
*Wang Di**
The Crystal Lab,*
*AnHui Institute of Optics and Fine Mechanics, ***
*Chinese Academy of Sciences,**
No350. , Shushanhu Road, Hefei, 230031, China**,
E-mail: WangDiean at gmail.com** ,*
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