Kvo3 Planewave Cutoff

7/5/11
The goal of this project is to investigate the effects of increasing the planewave cutoff energy for Kohn-Sham wave functions. A higher planewave cutoff value will provide a more accurate result, as the planewaves are better able to truly approximate the wave function; however, this comes at the cost of additional computational expense. The model system chosen is potassium metavanadate, later referred to as KVO3. The first level of this experiment will take place using Abinit to examine qualitative versus quantitative differences in Hirshfeld-I calculations
7/7/11
The job was submitted to the queue with the following parameters
natom 20
nband 51
nkpt 665
10 10 10 Monkhorst-Pack grid
ngfft1 60 125 72
ngfft2 72 144 72
ngfft3 72 159 80
ngfft4 80 160 90
nodes 6
ppn 8
walltime 12:00:00
ecut1 45 Hartrees
ecut2 55 Hartrees
ecut3 65 Hartress
ecut4 75 Hartrees

7/10/11
Total energy for each dataset successfully converged after 15, 10, 10, and 6 SCF cycles (proving getwfk -1 has a very high utility in decreasing computational time and number of SCF cycles).
Total time: 390:46:57
Walltime 08:10:41
etot1 -2.1871837637E+02 Hartrees
etot2 -2.1872333001E+02 Hartrees
etot3 -2.1872621914E+02 Hartrees
etot4 -2.1872694180E+02 Hartrees

Below is the final H-I results for KVO3 using the norm-conserving Troullier-Martins pseudopotentials with different energy cutoffs.

Unless otherwise stated, the content of this page is licensed under Creative Commons Attribution-ShareAlike 3.0 License