Workshop webpage:
https://www.nsc.liu.se/support/Events/VASP_workshop_2020/
Quick guide for working on Tetralith:
https://www.nsc.liu.se/support/Events/VASP_workshop_2020/quick_guide/
URL of this document:
https://hackmd.io/fM5moKdoT8idRQSWf1jD2Q
Sagar Sarkar : What shall be the best value for NBANDS. I mean including more empty states in the calculation makes it more accurate (not sure though.. I have not checked). So shall we have to check for it like the convergence of it?
grep NBANDS OUTCAR
Sagar : For Si dos plotting a very high k-mesh has been used 21x21x21. How to judge that correctly. I mean if I know the converged k-mesh for example say 17x17x17 for this system, then what will be the mesh size for the corresponding dos calculation.
Anders: When we use ASE to find the volume of one atom, how do we know that the volume is the shape of a cube and not a sphere? E.g. we find a=(4*V0)^1/3.
grep volume OUTCAR
and grep volume vasprun.xml
Sagar: For partial dos plot in p4vasp, what is the setting First band = 0, Last band = -1 ?
Sagar: In p4vasp, where is my Fermi energy level?? Specially when I plot the band structure?? Is it at 0.0 shifted or the Fermi energy printed at the OUTCAR file?
Sagar : Then my band structure for Si says it is gapless / metalic. I expect at least a wrong band gap.
Sagar : Some points regarding the band structure plotting of Si. When I compare with the band structure given in VASP Wiki, qualitatively it matches with it but there are quantitative differences. (a) There are more bands in my plot. (b) The Fermi energy is wrong. I need to substract the fermi energy of the SCF calculation to make it equivallent to the VASP Wiki example, but still the Fermi energy do not match. However I am using a lattice parameter 3.875 compared to 3.90 used in the Wiki.
Sagar : May be a small error. For DOS calculation of diamond Si, the INCAR suggests ICHARG = 2 in place of ICHARG = 11
Feel free to share any useful links.
KPAR
and NCORE
are the parallelization flags that influence the speed and memory requirements of a job the most. It is a good idea to start optimizing these for your simulation and then move to optimizing NSIM
. The memory requirements increase linearly with KPAR, but not as drastically as decreasing NCORE. The number of cores of the simulation has to be divisible by NCORE*KPAR. [NCORE - how many cores work on one orbital]workshop
VASP