[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

[Phanikumar Pentyala]

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> 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>
> 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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