Re: [Wien] A question about the Rkm

Hi, Marks and Peter: Thank you for your suggestions. About your reply, I have several follow-up questions. Actually, I’m using a intermediate cluster in my university, which has 16 cores and 64 GB memory on standard nodes. The calculation I’m doing is k-point but not MPI parallelized. From the

[Wien] negative epsilon 1

Hi Im working on semiconductor material. I have calculated the real part of dielectric function (epsilon1) as function of energy. For high energy , I found epsilon1 negative ! Please can someone explain me what means this negative values ? I read that any material havig an negative epsilon1 , it b

Re: [Wien] Geometry optimization + dftd3

yes On Fri, 8 Jan 2016, Bruno Landeros wrote: Dear Wien2k users: When a minimization of internal parameters is carried out by using the command run_lawp -min -dftd3 Does the final TOTAL ENERGY reported at the case.scf file include the DFTD3 correction for the energy?  Thanks in advance,