NEB计算
SYSTEM = Al2O3 # Startparameter for this Run: # NWRITE = 2 ! how much will be written to the file OUTCAR ('verbosity flag')verbosity write-flag ISTART = 0 ! 0-new 1-cont 2-samecut job,/if WAVECAR exists 1 restart with constant energy cut-off'/2 restart with constant basis set': Continuation job -- read wave functions from the file WAVECAR # ISPIN = 2 ! 1-no, 2-yes ...
by 冰海里的一条鱼 - Linux文档专区 - 2009-11-09 13:17:29 阅读（1076） 回复（0）
SYSTEM = neb PREC = Normal ! standard precision !ENMAX = 400 ! maximum of ENMAX for B and N ALGO = Fast ! electronic relaxation !NELM = 40 ISMEAR = 0 ; SIGMA = 0.1 ! Gaussian smearing, -5 for tetrahedron method ! IDIPOL = 4 !full dipole correction !ISPIN = 2 magnetic system IBRION = 3 ISIF= 2 IMAGES = 4 SPRING = -5 NSW = 800 IBRION = 2 !POTIM = 0.2 default is 0.5 LREAL = Auto...
好主意，先支持一个 官方ftp上的interpolatePOSCAR script功能简介：将两个POSCAR线性插值得到n个POSCAR用于neb计算 script: # # interpolate two POSCAR files # POSCAR files must be concated before passing them to # this awk script # first line of the first POSCAR file should be # rep number_of_replicase # if there is any line containing the term center # differences in the center of mass wi...
首先下载code，script, 按照网站上的说明与VASP结合安装。 计算时事先用VASP优化出初始态和终了态。 用脚本nebmake，按照差值取出一系列中间结构，即IMAGES。 INCAR中设置SPRING=-5，以及IMAGES的数量（必须是核的整数倍）。 等整个计算收敛后，用vfin 以及 nebresult 处理得到势垒曲线。 官方网站： http://theory.cm.utexas.edu/vtsttools/ 上面有关计算设置，以及脚本用法的信息很详细 The nudged elastic band (neb) is a me...
