Dear Wien2K users I am simulating one quaternary semiconductor Cu2ZnSnS4. I am currently facing QTLB- error problem with with Cu atom. I have changed parameter as per your suggestion given in the frequently asked question. So i modified RMT value, Lmax , E parameter and also i also redued the RMT initially in the force minimization upto 5%. but still i am facing the same problem during the scf run. I have modified the case,in1c file upto this lebel.
WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) 6.00 14 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 3.0 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW So please tell me about what is the maximum and minimum criteria of these RMT value, Lmax , E parameter and also tell me about how these parameters will effect the ground state properties. Thanks -- *Goutam Kumar Gupta* *Mob:8561995547*
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