ABINIT Discussion Forums

Dear Dr. david.waroquiers， Thanks for your consideration, the code is running without termination / warning for now since I rose nband to 105. And I will update my process of calculation soon. I appreciate it very much for your help and I'm grateful to all those concerned on this issue. Best wishes,...

Dear Prof. X.Gonze, Thanks for your enthusiasm and suggestion. And sorry for the confusion in last input file. It was not a primitive cell that I established based upon the experimental data(in .cif pattern). The chemical formulation should be (PbZrO3)8, though the 8 fractional coordinates were wyck...

Dear All, I wanted to do calculation on the piezoelectric constants of PbZrO3, but encountered error in the Structural optimization. Need your help desperately. Thanks a lot in advance. And to those who may concerned, Here is my input file: ndtset 2 # Set 1 : ionmov1 2 ntime1 5 tolmxf1 5.0d-4 natfix...