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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » vasp MD
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zuocuiping

木虫 (职业作家)

[求助] vasp MD

我在计算vasp md时
计算出来的XDATCAR
文件
H2O MD                                 
           1
     6.350160    0.000000    0.000000
     0.000000    6.350160    0.000000
     0.000000    0.000000    6.350160
   O    H
   1   2
Direct configuration=     1
   0.00000000  0.00000000  0.00000000
   0.09166667  0.88083333  0.00000000
   0.09166667  0.11916667  0.00000000
Direct configuration=     2
   0.00000000  0.00000000  0.00000000
   0.09965846  0.87599386  0.00000000
   0.08649754  0.12825232  0.00000000
Direct configuration=     3
   0.00000000  0.00000000  0.00000000
   0.10637388  0.87344405  0.00000000
   0.08125811  0.13643096  0.00000000
Direct configuration=     4
   0.00000000  0.00000000  0.00000000
   0.11070914  0.87488286  0.00000000
   0.07541803  0.14209777  0.00000000
Direct configuration=     5
   0.00000000  0.00000000  0.00000000
   0.11237414  0.88070715  0.00000000
   0.06888902  0.14448809  0.00000000
Direct configuration=     6
   0.00000000  0.00000000  0.00000000
   0.11182125  0.89025547  0.00000000
   0.06191905  0.14376164  0.00000000
Direct configuration=     7
   0.00000000  0.00000000  0.00000000
   0.11057511  0.90165713  0.00000000
   0.05500924  0.14110827  0.00000000
Direct configuration=     8
   0.00000000  0.00000000  0.00000000
   0.11158791  0.91183689  0.00000000
   0.04880200  0.13874355  0.00000000
Direct configuration=     9
   0.00000000  0.00000000  0.00000000
   0.11786535  0.91818811  0.00000000
   0.04381269  0.13915330  0.00000000
Direct configuration=    10
   0.00000000  0.00000000  0.00000000
   0.12879109  0.92140244  0.00000000
   0.04003262  0.14325489  0.00000000
Direct configuration=    11
   0.00000000  0.00000000  0.00000000
   0.14065289  0.92413939  0.00000000
   0.03690535  0.14949124  0.00000000
Direct configuration=    12
   0.00000000  0.00000000  0.00000000
   0.15018247  0.92830929  0.00000000
   0.03382032  0.15534660  0.00000000
Direct configuration=    13
   0.00000000  0.00000000  0.00000000
   0.15559038  0.93463972  0.00000000
   0.03039841  0.15889736  0.00000000
Direct configuration=    14
   0.00000000  0.00000000  0.00000000
   0.15628170  0.94307069  0.00000000
   0.02645556  0.15925745  0.00000000
Direct configuration=    15
   0.00000000  0.00000000  0.00000000
   0.15271802  0.95297712  0.00000000
   0.02191921  0.15660561  0.00000000
Direct configuration=    16
   0.00000000  0.00000000  0.00000000
   0.14666769  0.96324735  0.00000000
   0.01672050  0.15214817  0.00000000
Direct configuration=    17
   0.00000000  0.00000000  0.00000000
   0.14165671  0.97241172  0.00000000
   0.01073705  0.14811530  0.00000000
Direct configuration=    18
   0.00000000  0.00000000  0.00000000
   0.14184420  0.97930821  0.00000000
   0.00375433  0.14696293  0.00000000
Direct configuration=    19
   0.00000000  0.00000000  0.00000000
   0.14805146  0.98400433  0.00000000
   0.99558397  0.14957297  0.00000000
Direct configuration=    20
   0.00000000  0.00000000  0.00000000
   0.15667178  0.98748823  0.00000000
   0.98640709  0.15426793  0.00000000
Direct configuration=    21
   0.00000000  0.00000000  0.00000000
   0.16372531  0.99065316  0.00000000
   0.97683427  0.15837634  0.00000000
Direct configuration=    22
   0.00000000  0.00000000  0.00000000
   0.16685585  0.99401415  0.00000000
   0.96762619  0.15986290  0.00000000
Direct configuration=    23
   0.00000000  0.00000000  0.00000000
   0.16522451  0.99779005  0.00000000
   0.95939977  0.15779253  0.00000000
Direct configuration=    24
   0.00000000  0.00000000  0.00000000
   0.15921039  0.00201520  0.00000000
   0.95248824  0.15224017  0.00000000
Direct configuration=    25
   0.00000000  0.00000000  0.00000000
   0.15060894  0.00663077  0.00000000
   0.94678953  0.14427705  0.00000000
Direct configuration=    26
   0.00000000  0.00000000  0.00000000
   0.14305919  0.01164552  0.00000000
   0.94158686  0.13602366  0.00000000
Direct configuration=    27
   0.00000000  0.00000000  0.00000000
   0.14099743  0.01734542  0.00000000
   0.93563383  0.13016165  0.00000000
Direct configuration=    28
   0.00000000  0.00000000  0.00000000
   0.14546215  0.02408806  0.00000000
   0.92803041  0.12822838  0.00000000
Direct configuration=    29
   0.00000000  0.00000000  0.00000000
   0.15261721  0.03170925  0.00000000
   0.91932546  0.12918850  0.00000000
Direct configuration=    30
   0.00000000  0.00000000  0.00000000
   0.15818075  0.03966104  0.00000000
   0.91111073  0.13067991  0.00000000
Direct configuration=    31
   0.00000000  0.00000000  0.00000000
   0.15967291  0.04739714  0.00000000
   0.90484346  0.13080293  0.00000000
Direct configuration=    32
   0.00000000  0.00000000  0.00000000
   0.15623579  0.05449783  0.00000000
   0.90130001  0.12861995  0.00000000
Direct configuration=    33
   0.00000000  0.00000000  0.00000000
   0.14826059  0.06073436  0.00000000
   0.90048897  0.12405913  0.00000000
Direct configuration=    34
   0.00000000  0.00000000  0.00000000
   0.13741416  0.06624603  0.00000000
   0.90158228  0.11783559  0.00000000
Direct configuration=    35
   0.00000000  0.00000000  0.00000000
   0.12684066  0.07186587  0.00000000
   0.90278533  0.11148332  0.00000000
Direct configuration=    36
   0.00000000  0.00000000  0.00000000
   0.12025351  0.07908556  0.00000000
   0.90166988  0.10695458  0.00000000
Direct configuration=    37
   0.00000000  0.00000000  0.00000000
   0.11895092  0.08860122  0.00000000
   0.89665148  0.10525212  0.00000000
Direct configuration=    38
   0.00000000  0.00000000  0.00000000
   0.12055101  0.09902200  0.00000000
   0.88855537  0.10524792  0.00000000
Direct configuration=    39
   0.00000000  0.00000000  0.00000000
   0.12190361  0.10824078  0.00000000
   0.87972500  0.10486824  0.00000000
Direct configuration=    40
   0.00000000  0.00000000  0.00000000
   0.12101059  0.11478409  0.00000000
   0.87229281  0.10258429  0.00000000
Direct configuration=    41
   0.00000000  0.00000000  0.00000000
   0.11708453  0.11798502  0.00000000
   0.86751833  0.09772682  0.00000000
Direct configuration=    42
   0.00000000  0.00000000  0.00000000
   0.11026503  0.11789539  0.00000000
   0.86575331  0.09030803  0.00000000
Direct configuration=    43
   0.00000000  0.00000000  0.00000000
   0.10159757  0.11540425  0.00000000
   0.86643000  0.08088449  0.00000000
Direct configuration=    44
   0.00000000  0.00000000  0.00000000
   0.09318081  0.11258957  0.00000000
   0.86787833  0.07051506  0.00000000
Direct configuration=    45
   0.00000000  0.00000000  0.00000000
   0.08774544  0.11257292  0.00000000
   0.86745869  0.06055695  0.00000000
Direct configuration=    46
   0.00000000  0.00000000  0.00000000
   0.08657471  0.11731421  0.00000000
   0.86304548  0.05194009  0.00000000
Direct configuration=    47
   0.00000000  0.00000000  0.00000000
   0.08787437  0.12528778  0.00000000
   0.85522400  0.04451453  0.00000000
Direct configuration=    48
   0.00000000  0.00000000  0.00000000
   0.08878597  0.13339783  0.00000000
   0.84687749  0.03764298  0.00000000
Direct configuration=    49
   0.00000000  0.00000000  0.00000000
   0.08737460  0.13937772  0.00000000
   0.84076666  0.03098225  0.00000000
Direct configuration=    50
   0.00000000  0.00000000  0.00000000
   0.08283311  0.14215242  0.00000000
   0.83847335  0.02453985  0.00000000
Direct configuration=    51
   0.00000000  0.00000000  0.00000000
   0.07520756  0.14164849  0.00000000
   0.84034920  0.01846507  0.00000000
Direct configuration=    52
   0.00000000  0.00000000  0.00000000
   0.06528787  0.13882438  0.00000000
   0.84556924  0.01291150  0.00000000
Direct configuration=    53
   0.00000000  0.00000000  0.00000000
   0.05457800  0.13598321  0.00000000
   0.85192916  0.00793885  0.00000000
Direct configuration=    54
   0.00000000  0.00000000  0.00000000
   0.04484342  0.13647468  0.00000000
   0.85596825  0.00340170  0.00000000
Direct configuration=    55
   0.00000000  0.00000000  0.00000000
   0.03685850  0.14218086  0.00000000
   0.85484112  0.99894222  0.00000000
Direct configuration=    56
   0.00000000  0.00000000  0.00000000
   0.02988499  0.15111899  0.00000000
   0.84919656  0.99426764  0.00000000
Direct configuration=    57
   0.00000000  0.00000000  0.00000000
   0.02295528  0.15965215  0.00000000
   0.84238386  0.98942075  0.00000000
Direct configuration=    58
   0.00000000  0.00000000  0.00000000
   0.01562918  0.16509055  0.00000000
   0.83748961  0.98465305  0.00000000
Direct configuration=    59
   0.00000000  0.00000000  0.00000000
   0.00793836  0.16615750  0.00000000
   0.83622299  0.98018769  0.00000000
Direct configuration=    60
   0.00000000  0.00000000  0.00000000
   0.00017334  0.16276398  0.00000000
   0.83902807  0.97607574  0.00000000
Direct configuration=    61
   0.00000000  0.00000000  0.00000000
   0.99275161  0.15595239  0.00000000
   0.84525261  0.97212618  0.00000000
Direct configuration=    62
   0.00000000  0.00000000  0.00000000
   0.98605092  0.14817068  0.00000000
   0.85302401  0.96778425  0.00000000
Direct configuration=    63
   0.00000000  0.00000000  0.00000000
   0.98015637  0.14309477  0.00000000
   0.85935377  0.96207165  0.00000000
Direct configuration=    64
   0.00000000  0.00000000  0.00000000
   0.97476716  0.14355878  0.00000000
   0.86157716  0.95398299  0.00000000
Direct configuration=    65
   0.00000000  0.00000000  0.00000000
   0.96964364  0.14858828  0.00000000
   0.85995607  0.94353329  0.00000000
Direct configuration=    66
   0.00000000  0.00000000  0.00000000
   0.96486343  0.15460899  0.00000000
   0.85735827  0.93213701  0.00000000
Direct configuration=    67
   0.00000000  0.00000000  0.00000000
   0.96059937  0.15849873  0.00000000
   0.85651850  0.92157760  0.00000000
Direct configuration=    68
   0.00000000  0.00000000  0.00000000
   0.95694318  0.15859695  0.00000000
   0.85890055  0.91318134  0.00000000
Direct configuration=    69
   0.00000000  0.00000000  0.00000000
   0.95386518  0.15454061  0.00000000
   0.86483877  0.90761749  0.00000000
Direct configuration=    70
   0.00000000  0.00000000  0.00000000
   0.95114489  0.14715539  0.00000000
   0.87376055  0.90485275  0.00000000
Direct configuration=    71
   0.00000000  0.00000000  0.00000000
   0.94820973  0.13861902  0.00000000
   0.88413675  0.90391620  0.00000000
Direct configuration=    72
   0.00000000  0.00000000  0.00000000
   0.94400414  0.13229402  0.00000000
   0.89341976  0.90264212  0.00000000
Direct configuration=    73
   0.00000000  0.00000000  0.00000000
   0.93746382  0.13078726  0.00000000
   0.89892694  0.89832628  0.00000000
Direct configuration=    74
   0.00000000  0.00000000  0.00000000
   0.92875924  0.13311147  0.00000000
   0.90027308  0.89027724  0.00000000
Direct configuration=    75
   0.00000000  0.00000000  0.00000000
   0.91925351  0.13592360  0.00000000
   0.89966883  0.88082147  0.00000000
Direct configuration=    76
   0.00000000  0.00000000  0.00000000
   0.91037725  0.13643740  0.00000000
   0.89942815  0.87281478  0.00000000
Direct configuration=    77
   0.00000000  0.00000000  0.00000000
   0.90309456  0.13328397  0.00000000
   0.90086813  0.86805869  0.00000000
Direct configuration=    78
   0.00000000  0.00000000  0.00000000
   0.89784715  0.12629234  0.00000000
   0.90444572  0.86716265  0.00000000
Direct configuration=    79
   0.00000000  0.00000000  0.00000000
   0.89453072  0.11627498  0.00000000
   0.91000324  0.86969657  0.00000000
Direct configuration=    80
   0.00000000  0.00000000  0.00000000
   0.89225636  0.10505697  0.00000000
   0.91675183  0.87400610  0.00000000
Direct configuration=    81
   0.00000000  0.00000000  0.00000000
   0.88924108  0.09523588  0.00000000
   0.92324376  0.87703389  0.00000000
Direct configuration=    82
   0.00000000  0.00000000  0.00000000
   0.88366807  0.08892175  0.00000000
   0.92796590  0.87531590  0.00000000
Direct configuration=    83
   0.00000000  0.00000000  0.00000000
   0.87558009  0.08602626  0.00000000
   0.93087945  0.86801888  0.00000000
Direct configuration=    84
   0.00000000  0.00000000  0.00000000
   0.86700130  0.08467488  0.00000000
   0.93353241  0.85801115  0.00000000
Direct configuration=    85
   0.00000000  0.00000000  0.00000000
   0.86012948  0.08299956  0.00000000
   0.93733002  0.84887349  0.00000000
Direct configuration=    86
   0.00000000  0.00000000  0.00000000
   0.85632168  0.07991460  0.00000000
   0.94287256  0.84298119  0.00000000
Direct configuration=    87
   0.00000000  0.00000000  0.00000000
   0.85599869  0.07509147  0.00000000
   0.95018505  0.84137849  0.00000000
Direct configuration=    88
   0.00000000  0.00000000  0.00000000
   0.85868721  0.06881841  0.00000000
   0.95896584  0.84400965  0.00000000
Direct configuration=    89
   0.00000000  0.00000000  0.00000000
   0.86284494  0.06197518  0.00000000
   0.96868367  0.84959642  0.00000000
Direct configuration=    90
   0.00000000  0.00000000  0.00000000
   0.86581172  0.05591301  0.00000000
   0.97867891  0.85532313  0.00000000
Direct configuration=    91
   0.00000000  0.00000000  0.00000000
   0.86480680  0.05178763  0.00000000
   0.98839729  0.85724904  0.00000000
Direct configuration=    92
   0.00000000  0.00000000  0.00000000
   0.85942791  0.04942641  0.00000000
   0.99774375  0.85333538  0.00000000
Direct configuration=    93
   0.00000000  0.00000000  0.00000000
   0.85211603  0.04741602  0.00000000
   0.00674236  0.84607017  0.00000000
Direct configuration=    94
   0.00000000  0.00000000  0.00000000
   0.84574893  0.04437915  0.00000000
   0.01502631  0.83943582  0.00000000
Direct configuration=    95
   0.00000000  0.00000000  0.00000000
   0.84217338  0.03957301  0.00000000
   0.02207134  0.83614230  0.00000000
Direct configuration=    96
   0.00000000  0.00000000  0.00000000
   0.84208166  0.03283919  0.00000000
   0.02750698  0.83730449  0.00000000
Direct configuration=    97
   0.00000000  0.00000000  0.00000000
   0.84511310  0.02445833  0.00000000
   0.03125288  0.84278322  0.00000000
Direct configuration=    98
   0.00000000  0.00000000  0.00000000
   0.84978039  0.01503124  0.00000000
   0.03364682  0.85115885  0.00000000
Direct configuration=    99
   0.00000000  0.00000000  0.00000000
   0.85349572  0.00527591  0.00000000
   0.03564569  0.85936548  0.00000000
Direct configuration=   100
   0.00000000  0.00000000  0.00000000
   0.85373419  0.99567733  0.00000000
   0.03876736  0.86322217  0.00000000
用vmd读不了
只有把
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1楼2015-11-16 21:21:58
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zuocuiping

木虫 (职业作家)
只有把Direct configuration=     1
删掉才能读
我用vasp5.3版本的
请问有没有好的方法不删掉也能读呢
这个只是一个例子
我计算NSW=1000
这个要删的话
太麻烦了
而且很容易出错
过来的人指导一下
谢谢
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2楼2015-11-16 21:23:51
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zuocuiping

木虫 (职业作家)
还有vasp md 只想得到结构的稳定性
用动画结果能表达吗？
谢谢
还是用的结果同样能表达呢
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3楼2015-11-16 21:24:54
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Jasper12138

新虫 (初入文坛)
引用回帖:
2楼: Originally posted by zuocuiping at 2015-11-16 21:23:51
只有把Direct configuration=     1
删掉才能读
我用vasp5.3版本的
请问有没有好的方法不删掉也能读呢
这个只是一个例子
我计算NSW=1000
这个要删的话
太麻烦了
而且很容易出错
过来的人指导一下
谢谢

sed -i '/Direct configuration/G' XDATCAR
sed -i '/Direct configuration/d' XDATCAR
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