What you have changed will almost certainly not help. What are the RMTs, the case.struct file and other parameters. Without this information it will be very hard to help you.
--- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Jun 21, 2016 00:50, "GOUTAM KUMAR GUPTA" <pg201381...@iitj.ac.in> wrote: > > 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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