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- [email protected] <[email protected]>* *mob- +918116780033*
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