24小时热门版块排行榜

返回列表

whywhy01

金虫 (小有名气)

应助: 35 (小学生)
金币: 725.8
红花: 4
帖子: 113
在线: 46小时
虫号: 1515708
注册: 2011-11-29
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] VASP计算DOS时卡在writing wavefunctions不动了是怎么回事？

计算DOS的时候37步收敛了，之后一直停在writing wavefunctions不动，6个小时了已经。请问这是哪里出了问题？该怎么解决？
<< output from stdout >>
running on 30 nodes
distr:  one band on 5 nodes, 6 groups
vasp.5.2.11 18Jan11 complex
POSCAR found type information on POSCAR  Mg O  Ni Co
POSCAR found :  4 types and    44 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
WAVECAR not read
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.275045816688E+04 0.27505E+04 -0.11030E+05100464 0.170E+03
DAV: 2    0.337319173522E+03 -0.24131E+04 -0.21666E+04108276 0.412E+02
DAV: 3 -0.233306376800E+03 -0.57063E+03 -0.54621E+03136620 0.212E+02
DAV: 4 -0.281345884013E+03 -0.48040E+02 -0.47127E+02126360 0.634E+01
DAV: 5 -0.283014887055E+03 -0.16690E+01 -0.16621E+01131136 0.134E+01 0.450E+01
DAV: 6 -0.351011299545E+03 -0.67996E+02 -0.48565E+02148008 0.143E+02 0.747E+01
DAV: 7 -0.270437054040E+03 0.80574E+02 -0.23590E+02143340 0.112E+02 0.478E+01
DAV: 8 -0.243522795764E+03 0.26914E+02 -0.73327E+01147108 0.453E+01 0.127E+01
DAV: 9 -0.247714724093E+03 -0.41919E+01 -0.28433E+01128976 0.279E+01 0.452E+01
DAV:  10 -0.242699140060E+03 0.50156E+01 -0.15784E+01129084 0.214E+01 0.990E+00
DAV:  11 -0.242799836025E+03 -0.10070E+00 -0.36098E+00145932 0.121E+01 0.832E+00
DAV:  12 -0.243708332641E+03 -0.90850E+00 -0.74266E+00136056 0.148E+01 0.158E+01
DAV:  13 -0.243001723620E+03 0.70661E+00 -0.25164E+00130824 0.858E+00 0.164E+01
DAV:  14 -0.242271519472E+03 0.73020E+00 -0.12083E+00134784 0.707E+00 0.564E+00
DAV:  15 -0.242161296599E+03 0.11022E+00 -0.67738E-01164844 0.555E+00 0.382E+00
DAV:  16 -0.242233858589E+03 -0.72562E-01 -0.14691E-01121632 0.200E+00 0.349E+00
DAV:  17 -0.242269035487E+03 -0.35177E-01 -0.93769E-02137052 0.279E+00 0.763E-01
DAV:  18 -0.242309963524E+03 -0.40928E-01 -0.25701E-02117672 0.566E-01 0.787E-01
DAV:  19 -0.242372275415E+03 -0.62312E-01 -0.15518E-02125316 0.741E-01 0.491E-01
DAV:  20 -0.242443392523E+03 -0.71117E-01 -0.16880E-02123360 0.444E-01 0.271E-01
DAV:  21 -0.242474700656E+03 -0.31308E-01 -0.67984E-03109488 0.230E-01 0.331E-01
DAV:  22 -0.242489569910E+03 -0.14869E-01 -0.24138E-03134508 0.273E-01 0.173E-01
DAV:  23 -0.242517586123E+03 -0.28016E-01 -0.50320E-03117780 0.191E-01 0.174E-01
DAV:  24 -0.242554862586E+03 -0.37276E-01 -0.40881E-03120084 0.268E-01 0.228E-01
DAV:  25 -0.242590972493E+03 -0.36110E-01 -0.29162E-03118032 0.186E-01 0.159E-01
DAV:  26 -0.242602674013E+03 -0.11702E-01 -0.73525E-04110532 0.878E-02 0.122E-01
DAV:  27 -0.242605412583E+03 -0.27386E-02 -0.18794E-04102240 0.624E-02 0.411E-02
DAV:  28 -0.242608024318E+03 -0.26117E-02 -0.26519E-04111960 0.563E-02 0.598E-02
DAV:  29 -0.242608543819E+03 -0.51950E-03 -0.68173E-05 95160 0.326E-02 0.494E-02
DAV:  30 -0.242608828050E+03 -0.28423E-03 -0.25601E-05 83436 0.238E-02 0.269E-02
DAV:  31 -0.242609049005E+03 -0.22096E-03 -0.20329E-05 84996 0.157E-02 0.781E-03
DAV:  32 -0.242609267439E+03 -0.21843E-03 -0.16763E-05 76920 0.116E-02 0.738E-03
DAV:  33 -0.242609387267E+03 -0.11983E-03 -0.48493E-06 72300 0.965E-03 0.611E-03
DAV:  34 -0.242609479964E+03 -0.92697E-04 -0.52997E-06 71280 0.887E-03 0.369E-03
DAV:  35 -0.242609516062E+03 -0.36098E-04 -0.15129E-06 69336 0.413E-03 0.418E-03
DAV:  36 -0.242609531938E+03 -0.15876E-04 -0.54189E-07 66792 0.329E-03 0.193E-03
DAV:  37 -0.242609541847E+03 -0.99093E-05 -0.94372E-07 66720 0.287E-03
1 F= -.24260954E+03 E0= -.24259986E+03  d E =-.290376E-01  mag= 15.1992
writing wavefunctions

回复此楼