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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