[交流] 【求助】WARNING: PSMAXN for non-local potential too small

300                -489.310773
350                -489.232337
400                -489.141398
450                -489.125788
500                -489.140144
550                -489.129217
600                -489.145449

running on    1 nodes
distr:  one band on    1 nodes,    1 groups
vasp.4.6.31 08Feb07 complex
POSCAR found :  4 types and   80 ions
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
REAL_OPTLAY: internal error (1)     6851168     6851456

PSMAXN (the cutoff for the projection operators) is read form POTCAR. NTYP=1 is the forst of the potentials read from POTCAR.
The warning means that PSMAXN is too small for the required cutoff energy (ENMAX) the first of the atoms given in POTCAR.
please either use a harder potential or decrease ENMAX

Originally posted by ustbwgs at 2010-12-07 14:30:03:
看你的数据400就够了，你画图时，把纵坐标的间隔改一下，最小刻度也就是每小格一般0.05就够了，如果你不改本来收敛的结果会让你看起来好像没收敛
你用VASP得到的直接结果是你选得原胞的总能，60个原子的体系不可 ...