[Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden

[Dae Kwang Jun]

It is possible that the number of atoms and nat do not match.

On Thursday, 21 July 2016, Phanikumar Pentyala <phani12.chem at gmail.com>
wrote:

> There are *TWO* possible mistakes for this problem
>
> 1. In *ATOMIC_SPECIES* section may you forgot mentioning of one of element
>
> 2. Number of atomic coordinates (cartesian) greater than the *nat* option
>
>
>
> Regards
> Phanikumar
>
> On Thu, Jul 21, 2016 at 1:03 PM, Matteo Cococcioni <matteo at umn.edu
> <javascript:_e(%7B%7D,'cvml','matteo at umn.edu');>> wrote:
>
>> open your input file and check the atomic positions. there is something
>> wrong there. maybe you forgot to specify the atomic species, or something
>> else the code expects to find. I typically get this error when I fail to
>> append the file with positions. I'm not sure this is the error you get if
>> you indicate a wrong number of atoms. check that too.
>>
>> hope this helps.
>>
>> Matteo
>>
>> On Thu, Jul 21, 2016 at 9:03 AM, Md Mahabul Islam <mhblslm59 at gmail.com
>> <javascript:_e(%7B%7D,'cvml','mhblslm59 at gmail.com');>> wrote:
>>
>>> Hi pwscf users & developers,
>>> I am trying to relax a silver atom with vacancy but while reading the
>>> input file I am getting  "wrong number of columns in Atomic positions
>>> error".The atomic positions were created from Xcrysden for 2x2x2 supercell
>>> (asymmetric unit).
>>> Any help regarding this will be highly appreciated.
>>> Thank you,
>>> *Md Mahabul Islam*
>>> *PhD Candidate*
>>>
>>> *Department of Physics,*
>>>
>>>
>>> *Indian Institute of Technology Madras,Chennai-600036, India*Mobile- +91
>>> 9087297118/+91-9593148106
>>>
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>>
>>
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