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
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
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
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
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 (
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
>
>>
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