24小时热门版块排行榜

返回列表

mokangxin

木虫 (正式写手)

应助: 9 (幼儿园)
金币: 1034
散金: 10
红花: 14
帖子: 375
在线: 327.6小时
虫号: 840930
注册: 2009-09-05
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 关于dimer method的问题

本人刚开始学习过渡态计算，按照VASP手册上的氨翻转的例子做了一下测试，发现如下问题，说找不到“DIMERDIRECTION”这个文件。向各位大神求助。谢谢！
附出错信息：
running on 1 nodes
distr:  one band on 1 nodes, 1 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  H  N
POSCAR found :  2 types and 4 ions
WARNING: type information on POSCAR and POTCAR are incompatible
POTCAR overwrites the type information in POSCAR
typ 2 type information:  N  C
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          1 )
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.428271986884E+02 0.42827E+02 -0.97251E+02 14 0.328E+02
DAV: 2 -0.904695821437E+01 -0.51874E+02 -0.51874E+02 28 0.737E+01
DAV: 3 -0.197317397220E+02 -0.10685E+02 -0.10685E+02 14 0.604E+01
DAV: 4 -0.202616601329E+02 -0.52992E+00 -0.52992E+00 28 0.158E+01
DAV: 5 -0.202619194925E+02 -0.25936E-03 -0.25936E-03 21 0.393E-01 0.853E+00
DAV: 6 -0.178139473465E+02 0.24480E+01 -0.52736E+00 14 0.146E+01 0.393E+00
DAV: 7 -0.172754868610E+02 0.53846E+00 -0.15041E+00 21 0.713E+00 0.156E+00
DAV: 8 -0.171976843312E+02 0.77803E-01 -0.14576E-01 14 0.311E+00 0.225E-01
DAV: 9 -0.171951283819E+02 0.25559E-02 -0.43538E-03 28 0.453E-01 0.148E-01
DAV:  10 -0.171881759141E+02 0.69525E-02 -0.18581E-02 28 0.748E-01 0.122E-01
DAV:  11 -0.171906796173E+02 -0.25037E-02 -0.28176E-03 14 0.344E-01 0.418E-02
DAV:  12 -0.171973672909E+02 -0.66877E-02 -0.14823E-03 28 0.211E-01 0.394E-02
DAV:  13 -0.171994466947E+02 -0.20794E-02 -0.34257E-04 14 0.117E-01 0.320E-02
DAV:  14 -0.172008067964E+02 -0.13601E-02 -0.69010E-04 14 0.117E-01 0.104E-02
DAV:  15 -0.172010611968E+02 -0.25440E-03 -0.40480E-05 28 0.371E-02 0.603E-03
DAV:  16 -0.172011515187E+02 -0.90322E-04 -0.12601E-05 28 0.205E-02
1 F= -.17201152E+02 E0= -.17182345E+02  d E =-.172012E+02
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 53, file /home/lbst/dimer_test/DIMERDIRECTION
Image             PC             Routine          Line       Source
vasp5             0000000000E374DE  Unknown             Unknown  Unknown
vasp5             0000000000E35F76  Unknown             Unknown  Unknown
vasp5             0000000000DF5AF2  Unknown             Unknown  Unknown
vasp5             0000000000DA530C  Unknown             Unknown  Unknown
vasp5             0000000000DA482C  Unknown             Unknown  Unknown
vasp5             0000000000DB99B8  Unknown             Unknown  Unknown
vasp5             0000000000875EA7  Unknown             Unknown  Unknown
vasp5             000000000086922A  Unknown             Unknown  Unknown
vasp5             000000000045DF5C  Unknown             Unknown  Unknown
vasp5             000000000042B20C  Unknown             Unknown  Unknown
libc.so.6       00000037D861ECDD  Unknown             Unknown  Unknown
vasp5             000000000042B109  Unknown             Unknown  Unknown

回复此楼