标题: 求助：没设置NPAR,却要求修改它 [打印本页] 作者Author: wPV 时间: 2022-10-20 21:54 标题: 求助：没设置NPAR,却要求修改它 求助：我就没设置NPAR参数。outcar提示：VASP 内部例程已请求更改 k 点集。不幸的是，这只有在NPAR=节点数时才有可能。请从 INCAR 文件中删除标记 NPAR，然后重新开始计算。 作者Author: wypkdhd 时间: 2022-10-21 09:17
注释掉ncore。
参考：https://www.vasp.at/wiki/index.php/NPAR
NPAR determines how many bands are treated in parallel. The current default is NPAR=number of cores, meaning that one orbital is treated by one core. NCORE is then set to 1. If NPAR=1, NCORE is set to the number of cores. This implies data distribution over plane wave coefficients only: all cores will work together on every individual band, i.e., the plane wave coefficients of each band are distributed over all cores. This is usually very slow and should be avoided.作者Author: shinkon 时间: 2022-10-22 02:09
NCORE = \#of cores / NPAR
所以你这里相当于设置了NPAR = 总节点/4作者Author: 初一 时间: 2024-11-29 10:39
我在使用IBRION=8时遇到相同的问题，但在设置SYMPREC=1E-6后，不再出现报错