Originally posted by linggang87 at 2009-10-14 09:45:
同意楼上的POSCAR
NSW设置应该在上百步，根据体系确定吧，总之一直到达到平衡态，可以做步数与能量的曲线，从震荡到稳定。
分子动力学ISIF只能选0

Originally posted by 爱惜花草 at 2009-10-16 08:21:



我觉得ISIF=2也不错，这位仁兄能给出ISIF=0的原因么？

Originally posted by zdd2008 at 2009-10-15 09:34:



TEBEG  =   1000; TEEND = 300

开始1000，终点300，降温模拟吧！！呵呵！！

NSW=350; 有点小吧！ 呵呵！！

[ Last edited by zdd2008 on 2009-10-15 at 09:42 ]

Originally posted by linggang87 at 2009-10-16 18:17:

vasp manual:
  " ISIF controls whether the stress tensor is calculated. The calculation of the stress tensor is relatively time-consuming, and therefore by default switched off for ab initi ...