Re: [Wien] Problem in optimization

Hard to say anything about the qtl-b, since I do not know your structure, your sphere sizes, your rkmax and for which atom/l the problems occur. It is not uncommon that c/a changes drastically with volume, since you could have "soft" and "hard" axis, so that whith pressure one axes changes mu

Re: [Wien] Problem in optimization

Dear all Kindly give your feedback on optimization. I am facing a lot of problem of QTLB-error. also as suggested change energy parameter value to take care of this error. but the problem is if we change energy parameter then comparison of final energy in the scf with different volume or c/a ratio

[Wien] Problem in optimization

Dear all I am trying to optimize tetragonal Cu2ZnSnS4 lattice structure (lattice constant and c/a ratio both). What i did is 1) first i perform volume optimization at -4, -2,0,2,4 with simultaneous optimization of lattice positions using min -I -j "run_lapw -I -fc 1.0 -i 40 " in optimize.job sc

Re: [Wien] Problem in Optimization of an AFM structure

The changes is ETEST/CTEST are not relevant, ignore them. You probably setup the cell badly, with inappropriate lattice parameters or symmetry. Use a viewer (e.g. Xcrygen) to look at it and check the interatomic distances. __ Laurence Marks Dept Mat Sci & Eng Northwest

[Wien] Problem in Optimization of an AFM structure

Dear Users I am running optimization for a ternary half metallic ferromagnet at 75 doping. But I am unable to get the minimum energy point in the parabolic curve. , Gmax is 12, and Rkmax is 7. 100 k-points are given and generated k-points were 12 like this: symmetry operations without inversion