CONTCAR中第三块数据
2020-7-21 11:19
阅读:3154
VASP进行分子动力学模拟时,发现CONTCAR在结构数据、速度数据后面多出一块数据,这一块数据是什么含义呢?
Ti3AlC2-orth 1.00000000000000 10.6715503897264519 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.1787116956974817 0.0000000000000000 0.0000000000000000 0.0000000000000000 18.6081204211875750 Ti C Al 48 32 16 Direct 0.0002310050115103 0.0000417158856214 0.0000002797944485 0.2500224803436457 0.2498574995228346 0.0000285872903058 0.9998353541027287 0.0000317068421894 0.4995919842367521 0.2501267794354521 0.2500355875481197 0.4996044769219429 0.0967251814392414 0.2500319615831408 0.1202931617825185 0.3466004413104924 0.9999873290852059 0.1202723803631328 0.1534427440166212 0.0000176630713521 0.6202738393987097 0.4035007653470925 0.2499747035037555 0.6202546907436758 ... 0.4948736631633399 0.5001896710254576 0.7505218088268389 0.7453608857607363 0.7505301479715180 0.7505822042325614 #结构 -0.94956091E-05 -0.19794314E-05 0.48902380E-04 -0.19150435E-05 0.89076760E-05 0.37502434E-04 0.19044816E-04 0.16481267E-06 0.19944431E-04 0.76819874E-05 -0.14439977E-05 0.27976326E-04 -0.38470637E-04 -0.11696138E-05 0.47584377E-03 -0.43906572E-04 0.35299253E-06 0.50258734E-03 0.16354624E-04 -0.16356418E-05 0.40757488E-03 0.24943087E-04 0.25308963E-05 0.42736787E-03 0.38217064E-04 0.24610436E-05 -0.45370133E-03 0.57705203E-04 0.66896381E-05 -0.43888043E-03 ... 0.34559961E-03 -0.27785411E-05 -0.33299109E-04 0.33714033E-03 0.25186352E-05 -0.38191431E-04 -0.35788603E-03 0.16997339E-05 -0.10544381E-04 -0.34337033E-03 -0.19640223E-05 -0.18716141E-04 #速度 1 1.00000000000000 0.34805485E-01 0.75137175E-02 0.00000000E+00 0.00000000E+00 0.23011521E-03 0.41395522E-04 0.29078073E-05 ... 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 #预测-校正坐标
经过查询,发现这一块是predictor-corrector coordinates。见vasp-wiki.https://www.vasp.at/wiki/index.php/CONTCAR
Molecular dynamics
For molecular dynamics runs (IBRION=0) the CONTCAR file contains the actual coordinates, velocities and predictor-corrector coordinates needed as an input for the next MD-job.
1st block: Lattice parameters and atom coordinates.
2nd block: Initial velocities for atoms.
3rd block: Predictor-corrector coordinates.
转载本文请联系原作者获取授权,同时请注明本文来自胡涛科学网博客。
链接地址:https://wap.sciencenet.cn/blog-907836-1242953.html?mobile=1
收藏
当前推荐数:0
推荐到博客首页
网友评论0 条评论