Dear Elk Users,
I am planning to calculate the thermo-electric(TE) properties after finding the ground-state using Elk code. For converging TE results, the Eigen values has to be calculated on dense k-grid. In one of the article (https://doi.org/10.1016/j.jallcom.2018.11.141) authors have calculated the ground state using 8x8x8 k-points and for TE calculation the it has been increased to 76x76x76 k-points. In the usual way task '0' --gound state and 20 for band structure... Is there any method in elk where eigen values are calculated again on dense grid without going to task'0' again.
Mahendra
Run ground state with tasks 0 ngridk 8 8 8
Then run another run with tasks 1 ngridk 76 76 76 maxscl 1
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Dear Elk Users,
Mahendra
Last edit: koppolu mahendra 2021-06-25
Run ground state with
tasks
0
ngridk
8 8 8
Then run another run with
tasks
1
ngridk
76 76 76
maxscl
1