[Pw_forum] band structure calculatin,ibrave value problem.

[pranay biswas]

hi users
I am trying to perform band structure calculation of pervoskite material
'Calcium Titanate'.I tried with different pseudopotential also. but result
not matching with reported graph (fully different type, I got). I used the
SYSTEM Part of input file as -

ibrav=1
celldm(1)=7.37
nat=5
ntyp=3
smearing='cold'
degauss=0.01
ecutwfc=51
ecutrho=612
nbnd=50

Is the system parameters are right,specially IBRAV value?  what should be
the right input?

best regard
pranay biswas.

-- 
*Pranay Biswas*
*email- pranayinform at gmail.com <pranayinform at gmail.com>*
*mob- +918116780033*
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