[Wien] Convergence problem

2014-12-28 Thread Muhammad Sajjad
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

Re: [Wien] Convergence problem

2014-12-28 Thread Laurence Marks
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

2014-12-28 Thread Pascal BOULET
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 pbl...@theochem.tuwien.ac.at Sent:

Re: [Wien] error while compiling lapw0_mpi

2014-12-28 Thread ddsfu
符徳勝 2014/12/29 3:12、Pascal BOULET pascal.bou...@univ-amu.fr 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