ABINIT Discussion Forums

This is t4x file. t41.in t41.out t4xi t4xo t4x psps_for_tests/HGH/38sr.10.hgh psps_for_tests/HGH/22ti.12.hgh psps_for_tests/HGH/8o.6.hgh This is input file. spgroup 221 pspso 2 tsmear 0.01 acell 3*3.86 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 ecutsm 0.5 ntypat 3 znucl 38 22 08 natom 5 typat 1 2 3 3...

There are only five no. of atoms in La Cu O3 so why are u going to use no. of atoms as 10?

I know that acell for Sr Ti O3 is 3*3.86 & its structure is cubic having space group 221 & ecut of this is 30 ha & kpt for this is 6 6 2 .
I want some other parameters such as rprim, occopt, optcell, ionmov, tolmxf, dilatmax, ecutsm, ixc, toldff, diemac, nband etc.

HI,
NAMASTEY!
I WANT SOME PARAMETERS AS occopt, rprim, optcell, ionmov, tolmxf, ntime, dilatmax, ecutsm, ixc, kptopt, diemac for Sr Ti O3