[Pw_forum] Titanium atomic positions

[Gabriele Sclauzero]

>>> &SYSTEM
>>> ibrav=4
>>> celldm(1)=5.576203
>>> celldm(3)=1.587874
>>> nat=2
>>> ntyp=1
>>> ecutwfc=40.0
>>> /
>>> &ELECTRONS
>>> diagonalization='cg'
>>> /
>>> ATOMIC_SPECIES
>>> Ti 47.867 Ti.pw91-nsp-van.UPF
>>> ATOMIC_POSITIONS
>>> Ti 0.3333  0.6666  0.2500
>>> Ti 0.6666  0.3333  0.7500

Another suggestion: if 0.3333 is an approximation to 1/3, you need to use more significant 
digits in order for the symmetry checking subroutine to recognize all symmetry operations 
(at least 6 digits, I guess. See PW/eqvect.f90).

GS


>>> K_POINTS automatic
>>> 8 8 4 0 0 0
>>>
>>>
>>> Best regards
>>>
>>> *********************
>>> Bertrand SITAMTZE
>>> PhD student
>>> Department of Physics
>>> University of Yaoundé I-Cameroon
>>> ***********************
>>>
>>>
>>>     
>>
>>
>>
>>   
> 
> 

-- 


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| Gabriele Sclauzero, PhD Student                  |
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