24小时热门版块排行榜

>论坛更新日志 (3351)
>虫友互识 (795)
>休闲灌水 (117)
>导师招生 (116)
>文献求助 (99)
>博后之家 (96)
>基金申请 (95)
>论文投稿 (89)
>教师之家 (48)
>硕博家园 (44)
>药学 (29)
>考博 (28)
>招聘信息布告栏 (15)
>公派出国 (12)
>考研 (12)
>海外博后 (11)

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

shuidexixi

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 72
帖子: 14
在线: 12.5小时
虫号: 4260579
注册: 2015-12-02
专业: 金属材料的微观结构

[求助] qe-4.3.2版本计算NEB时用pw.x运行，结果出错

我是用qe-4.3.2-example17的例子（计算H2+H<==>H+H2过程的最小能量路径）再次运行，但结果却忽略了begin_positions之后的内容，这是怎么回事，是neb没有make成功吗？
input file：
BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode    = 'from_scratch'
  string_method    = 'neb',
  nstep_path       = 20,
  ds             = 2.D0,
  opt_scheme       = "broyden",
  num_of_images    = 11,
  k_max          = 0.3D0,
  k_min          = 0.2D0,
  CI_scheme       = "auto",
  path_thr       = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
  prefix       = "H2+H"
  outdir       = "/home/liuwei711/tmp",
  pseudo_dir    = "/home/liuwei711/install/espresso-4.3.2/pseudo",
/
&SYSTEM
  ibrav                = 0,
  celldm(1)             = 1.D0,
  nat                   = 3,
  ntyp                = 1,
  ecutwfc             = 20.0D0,
  ecutrho             = 100.0D0,
  nspin                = 2,
  starting_magnetization = 0.5D0,
  occupations          = "smearing",
  degauss             = 0.03D0,
/
&ELECTRONS
  conv_thr = 1.D-8,
  mixing_beta = 0.3D0,
/

ATOMIC_SPECIES
H  1.00794  HUSPBE.RRKJ3

BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { bohr }
H -4.56670009    0.00000000    0.00000000  1  0  0
H 0.00000000    0.00000000    0.00000000  0  0  0
H 1.55776676    0.00000000    0.00000000  1  0  0
LAST_IMAGE
ATOMIC_POSITIONS { bohr }
H -1.55776676    0.00000000    0.00000000
H 0.00000000    0.00000000    0.00000000
H 4.56670009    0.00000000    0.00000000
END_POSITIONS

K_POINTS { gamma }
CELL_PARAMETERS { cubic }
  12.00000  0.00000  0.00000
0.00000  5.00000  0.00000
0.00000  0.00000  5.00000
END_ENGINE_INPUT
END

output file:
Current dimensions of program PWSCF are:
   Max number of different atomic species (ntypx) = 10
   Max number of k-points (npk) =  40000
   Max angular momentum in pseudopotentials (lmaxx) =  3
   Waiting for input...
   Reading input from stdin
Warning: card  BEGIN_POSITIONS ignored
Warning: card  FIRST_IMAGE ignored
Warning: card  LAST_IMAGE ignored

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from card_atomic_positions : error #       2
   two occurrences
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

回复此楼