[Wien] General Information

[GOUTAM KUMAR GUPTA]

Dear all

I want to simulate tetragonal lattice (I2-II-IV-VI4) structure. I wish to
optimize both anion lattice position and the lattice parameter. what i am
doing is

1) first i take reported struct file from literature
2)After initialization i run "min_lapw" to get relaxed lattice position.
3)then i run x optimize for lattice parameter optimization.
4) After that what i get is relaxed position at unoptimized lattice
parameter.

My problem is

1)The optimized lattice parameter that i am getting is quite high from
reported lattice parameter (~ 0.06 angstrom large).

2) the band gap that i get is lower than reported (~0.4 eV below) after mbj
run.

3) frequently i get QTLB error.

Kindly suggest the standard way of looking such problem

Thanks

*Goutam Kumar Gupta*
*Mob:8561995547*
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