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Jan 19, 2024 · Now for NPAR , VASP wiki recommendation is to set NPAR = square root of (number of processor cores) , keep that recommendation in mind but you should also know ...
Mar 10, 2024 · Since needs to be an integer multiple of NPAR , VASP will automatically change the number of bands to be the closest multiple of NPAR large than the you ...
Mar 14, 2024 · Hi VASP Community, I am running a hybrid functional calculation for a cell with 36 atoms. I am doing a single point scf calculation with hybrid functional.
Oct 20, 2023 · The GPU port of VASP requires the use of real-space-projection operators (i.e., LREAL= Auto | .TRUE.). LCALCEPS=.TRUE. NCORE ≠ 1 (or equivalently: NPAR ...
Nov 14, 2023 · 减少k点数目，待结构优化好后，增加k点到你需要的精度，接着优化（读取前面得到的WAVECAR）. 并行效率：. 进程数增加的时候需要提高NPAR和KPAR来降低通信以提高并行效率。
Apr 19, 2024 · 在VASP中，常用的参数有：. NPAR：表示并行计算时每个节点上的进程数。节点数可以通过将总进程数除以NPAR得到。 LPLANE：表示在频率域中隔离平行化平面的数量，影响并行 ...
kavanase/vaspup2.0: VASP Convergence Testing (for Energy ... - GitHub
github.com › kavanase › vaspup2
Oct 4, 2023 · Convergence testing of ground-state energy with respect to ENCUT (plane wave kinetic energy cutoff) (i.e. basis set size) and k-point density (specified in ...
Jan 17, 2024 · VASP Error List and Fixes. ... VASP will also automatically adjust the number of bands upwards for balancing based on KPAR/NPAR/NCORE settings.
Feb 10, 2024 · How to solve "ERROR: non collinear calculations require that VASP is compiled without the flag -DNGXhalf and -DNGZhalf"? ... NPAR = 4 ! Best sqrt of NCPUs used.
