24小时热门版块排行榜

返回列表

jdy19862002

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 1217.5
散金: 111
红花: 1
帖子: 312
在线: 155.8小时
虫号: 361174
注册: 2007-05-03
性别: GG
专业: 环境化工

[求助] 在K点优化完结构以后，计算能带出错提示，请大家帮忙！

+ ================================================================= +
  +                                                                +
  +    Band Structure Calculation: Progress report on root node    +
  +                                                                +
  + There are 1 BS k-points. Root node contains 1 of them. +
  +                                                                +
  +       BS Iteration: 1 of (up to) 60, Time: 286.03s.    +
  +       BS Iteration: 2 of (up to) 60, Time: 183.91s.    +
  +       BS Iteration: 3 of (up to) 60, Time: 217.36s.    +
  +       BS Iteration: 4 of (up to) 60, Time: 236.83s.    +
  +       BS Iteration: 5 of (up to) 60, Time: 247.04s.    +
  +       BS Iteration: 6 of (up to) 60, Time: 240.01s.    +
  +       BS Iteration: 7 of (up to) 60, Time: 230.99s.    +
  +       BS Iteration: 8 of (up to) 60, Time: 234.84s.    +
  +       BS Iteration: 9 of (up to) 60, Time: 243.84s.    +
  +       BS Iteration:  10 of (up to) 60, Time: 250.07s.    +
  +       BS Iteration:  11 of (up to) 60, Time: 258.55s.    +
  +       BS Iteration:  12 of (up to) 60, Time: 258.14s.    +
  +       BS Iteration:  13 of (up to) 60, Time: 261.74s.    +
  +       BS Iteration:  14 of (up to) 60, Time: 263.82s.    +
  +       BS Iteration:  15 of (up to) 60, Time: 260.85s.    +
  +       BS Iteration:  16 of (up to) 60, Time: 255.85s.    +
  +       BS Iteration:  17 of (up to) 60, Time: 246.21s.    +
  +       BS Iteration:  18 of (up to) 60, Time: 250.75s.    +
  +       BS Iteration:  19 of (up to) 60, Time: 234.42s.    +
  +       BS Iteration:  20 of (up to) 60, Time: 258.81s.    +
  +       BS Iteration:  21 of (up to) 60, Time: 267.88s.    +
  +       BS Iteration:  22 of (up to) 60, Time: 269.35s.    +
  +       BS Iteration:  23 of (up to) 60, Time: 264.92s.    +
  +       BS Iteration:  24 of (up to) 60, Time: 252.00s.    +
  +       BS Iteration:  25 of (up to) 60, Time: 252.30s.    +
  +       BS Iteration:  26 of (up to) 60, Time: 231.76s.    +
  +       BS Iteration:  27 of (up to) 60, Time: 265.33s.    +
  +       BS Iteration:  28 of (up to) 60, Time: 238.77s.    +
  +       BS Iteration:  29 of (up to) 60, Time: 259.79s.    +
  +       BS Iteration:  30 of (up to) 60, Time: 266.22s.    +
  +       BS Iteration:  31 of (up to) 60, Time: 273.45s.    +
  +       BS Iteration:  32 of (up to) 60, Time: 262.35s.    +
  +       BS Iteration:  33 of (up to) 60, Time: 275.48s.    +
  +       BS Iteration:  34 of (up to) 60, Time: 277.30s.    +
  +       BS Iteration:  35 of (up to) 60, Time: 282.69s.    +
  +       BS Iteration:  36 of (up to) 60, Time: 283.74s.    +
electronic_ideal_step_size: Error - the only valid stat. pt is a maximum.
Current trace stack:
electronic_ideal_step_size
electronic_find_eigenstate
band_structure_calculate_all
run_band_structure
check_elec_ground_state

回复此楼