Re: [Wien] Structural relaxation

Thanks so much Mr.Abo  -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Gavin Abo To: A Mailing list for WIEN2k users Sent: Saturday, 27 December 2014, 10:35:16 Subject: Re: [Wien] Structura

[Wien] Convergence problem

Dear Users I am running SCF calculation for Ni with lattice constant of 30 Bohr and using WC-GGA. The calculation is not converging even upto 100 iterations and more. To solve the problem I have performed following steps switched to TEMPS = 0.005 from TETRA Changed MSR1 to PRATT changed mixing fac

Re: [Wien] Convergence problem

You almost certainly need to run spin polarized, probably MSR1 (GREED 0.1), TEMPS (room temp). The convergence is complicated for WC (& simple GGAs) due to an electronic phase transition between sp & d occupation near the fixed point. ___ Professor Laurence Marks Department

Re: [Wien] error while compiling lapw0_mpi

Dear Peter, Difficult to say: I am using a fftw module compiled by the IT manager of the supercomputer. I am going to try to solve the problem with him. Thank you for your response. Best, Pascal > > From: Peter Blaha > Sent: Sat Dec 20 15:32:38 CET 2014

Re: [Wien] Convergence problem

Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you use for bulk Ni, particularly as I assume you are doing the calculation to get an enthalpy of formation. You may have to use the mpi versions as it is probably too large for a non-mpi run. If you are doing WC+U (or -ineece) the U (

Re: [Wien] error while compiling lapw0_mpi

符徳勝 2014/12/29 3:12、Pascal BOULET のメッセージ: > Dear Peter, > > Difficult to say: I am using a fftw module compiled by the IT manager of the > supercomputer. I am going to try to solve the problem with him. > > Thank you for your response. > Best, > Pascal > >>