版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

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

jk射手座

新虫 (著名写手)

应助: 0 (幼儿园)
金币: 9882.6
散金: 1955
红花: 2
帖子: 2281
在线: 175.2小时
虫号: 2777009
注册: 2013-11-04
性别: GG
专业: 零件成形制造

[求助] 求教关于弹性常数的输出结果已有1人参与

在论坛里找了关于算弹性常数的INCAR，然后试着跑了下，挺顺利的，但是这输出的结果也忒多了点儿啊，我本想只把结果中的各大项贴过来，不过为了详细点，我还是把OUTCAR中，搜索“elastic” 后得到的结果都贴出来，想请教的就是下面哪些是分析压电材料性质能用到的东西呀，原来弹性常数算起来这么慢。。。东西好多。。。

OUTCAR的结果：
ELASTIC MODULI  (kBar)
Direction XX       YY       ZZ       XY       YZ       ZX
--------------------------------------------------------------------------------
XX       3656.2295 1432.8190 1510.9035    0.0000    0.0000    0.0000
YY       1424.3731 3642.1758 1502.3732    0.0000    0.0000    0.0000
ZZ       1491.5239 1491.5239 3695.6426    0.0000    0.0000    0.0000
XY       -12.3062 -11.1350    -9.4266 1444.0040    0.0000    0.0000
YZ       -1.4048    -5.7554    -2.5347    0.0000 1438.0457    0.0000
ZX       -4.4755    -2.7073    -4.6968    0.0000    0.0000 1430.5901
--------------------------------------------------------------------------------

  SYMMETRIZED ELASTIC MODULI (kBar)
Direction XX       YY       ZZ       XY       YZ       ZX
--------------------------------------------------------------------------------
XX       3649.2026 1428.5960 1499.0811    0.0000    0.0000    0.0000
YY       1428.5960 3649.2026 1499.0811    0.0000    0.0000    0.0000
ZZ       1499.0811 1499.0811 3695.6426    0.0000    0.0000    0.0000
XY          0.0000    0.0000    0.0000 1444.0028    0.0000    0.0000
YZ          0.0000    0.0000    0.0000    0.0000 1434.3182    0.0000
ZX          0.0000    0.0000    0.0000    0.0000    0.0000 1434.3179
--------------------------------------------------------------------------------

INTERNAL STRAIN TENSORS FROM STRAINED CELLS
============================================

INTERNAL STRAIN TENSOR FOR ION 1 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -1.76406
  y    0.00000    0.00000    0.00000    0.00000 -1.77428    0.00000
  z -2.72497 -2.71185 -10.22555 -0.00585 -0.01243 -0.00762

INTERNAL STRAIN TENSOR FOR ION 2 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000    0.90826
  y    0.00000    0.00000    0.00000    0.00000    0.84149    0.00000
  z    5.92406    5.92045 -22.88203 -0.02261    0.00625    0.00700

INTERNAL STRAIN TENSOR FOR ION 3 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -0.96665
  y    0.00000    0.00000    0.00000    0.00000 -0.92007    0.00000
  z -2.34301 -2.35510    5.66740    0.00204    0.00844    0.01376

INTERNAL STRAIN TENSOR FOR ION 4 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -1.15576
  y    0.00000    0.00000    0.00000    0.00000 -1.22298    0.00000
  z -1.64376 -1.63300    0.28583 -0.03947    0.02479    0.01378

INTERNAL STRAIN TENSOR FOR ION 5 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000    2.90037
  y    0.00000    0.00000    0.00000    0.00000    2.80364    0.00000
  z    1.72214 -2.77087    4.73507    0.02099 -0.01422 -0.00908

INTERNAL STRAIN TENSOR FOR ION 6 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000    2.81066
  y    0.00000    0.00000    0.00000    0.00000    2.92517    0.00000
  z -2.76446    1.74447    4.73507    0.00517 -0.01903 -0.01662

INTERNAL STRAIN TENSOR FOR ION 7 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -1.43761
  y    0.00000    0.00000    0.00000    0.00000 -1.47857    0.00000
  z    1.20598    1.16354 20.37212    0.09030    0.01585 -0.00391

INTERNAL STRAIN TENSOR FOR ION 8 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -1.03908
  y    0.00000    0.00000    0.00000    0.00000 -1.25686    0.00000
  z -0.07479    0.22640 -3.03124 -0.01859    0.01084    0.00428

INTERNAL STRAIN TENSOR FOR ION 9 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -1.21750
  y    0.00000    0.00000    0.00000    0.00000 -1.07978    0.00000
  z    0.22412 -0.08889 -3.03124 -0.01153    0.00275    0.01073

INTERNAL STRAIN TENSOR FOR ION 10 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000    0.96138
  y    0.00000    0.00000    0.00000    0.00000    1.16225    0.00000
  z    0.47470    0.50484    3.37457 -0.02044 -0.02323 -0.01231

INTERNAL STRAIN TENSORS FROM DISPLACED ATOMS
============================================

INTERNAL STRAIN TENSOR FOR ION 1 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -1.78979
  y    0.00000    0.00000    0.00000    0.00000 -1.78992    0.00000
  z -2.90026 -2.90026 -10.42131    0.00000    0.00000    0.00000

INTERNAL STRAIN TENSOR FOR ION 2 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000    0.90261
  y    0.00000    0.00000    0.00000    0.00000    0.90254    0.00000
  z    6.10560    6.10560 -23.53023    0.00000    0.00000    0.00000

INTERNAL STRAIN TENSOR FOR ION 3 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -0.36710
  y    0.00000    0.00000    0.00000    0.00000 -0.36722    0.00000
  z -2.57633 -2.57633    5.72139    0.00000    0.00000    0.00000

INTERNAL STRAIN TENSOR FOR ION 4 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -1.32820
  y    0.00000    0.00000    0.00000    0.00000 -1.32819    0.00000
  z -1.55898 -1.55898    0.22634    0.00000    0.00000    0.00000

INTERNAL STRAIN TENSOR FOR ION 5 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000    4.98281
  y    0.00000    0.00000    0.00000    0.00000    3.65888    0.00000
  z    3.19238 -2.80363    6.50771    0.00000    0.00000    0.00000

INTERNAL STRAIN TENSOR FOR ION 6 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000    3.65882
  y    0.00000    0.00000    0.00000    0.00000    4.98289    0.00000
  z -2.80363    3.19238    6.50771    0.00000    0.00000    0.00000

INTERNAL STRAIN TENSOR FOR ION 7 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -1.30099
  y    0.00000    0.00000    0.00000    0.00000 -1.30102    0.00000
  z    1.41667    1.41667 20.94688    0.00000    0.00000    0.00000

INTERNAL STRAIN TENSOR FOR ION 8 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -3.07678
  y    0.00000    0.00000    0.00000    0.00000 -2.21437    0.00000
  z -1.04840 -0.00111 -4.06088    0.00000    0.00000    0.00000

INTERNAL STRAIN TENSOR FOR ION 9 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000 -2.21447
  y    0.00000    0.00000    0.00000    0.00000 -3.07697    0.00000
  z -0.00111 -1.04840 -4.06088    0.00000    0.00000    0.00000

INTERNAL STRAIN TENSOR FOR ION 10 for displacements in x,y,z  (eV/Angst):
      X          Y          Z       XY       YZ       ZX
  --------------------------------------------------------------------------------
  x    0.00000    0.00000    0.00000    0.00000    0.00000    0.50969
  y    0.00000    0.00000    0.00000    0.00000    0.50973    0.00000
  z    0.15220    0.15220    2.32317    0.00000    0.00000    0.00000

--------------------------------------------------------------------------------------------------------

SECOND DERIVATIVES (NOT SYMMETRIZED)
------------------------------------
            1Z       2Z       3Z       4Z       5Z       6Z       7Z       8Z       9Z       10Z       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?       11?
  1Z -2.219315 0.000000 0.000000 1.236530 0.000000 0.000000 -0.049289 0.000000 0.000000 2.086425 0.000000 0.000000 -0.476953 0.000000 0.000000 0.218449 0.000000 0.000000 -0.953791 0.000000 0.000000 -0.596325 0.000000 0.000000 0.707167 0.000000 0.000000 0.105442 0.000000 0.000000
  2Z    0.000000 -2.219315 0.000000 0.000000 1.236530 0.000000 0.000000 -0.049289 0.000000 0.000000 2.086425 0.000000 0.000000 0.218449 0.000000 0.000000 -0.476953 0.000000 0.000000 -0.953791 0.000000 0.000000 0.707167 0.000000 0.000000 -0.596325 0.000000 0.000000 0.105442 0.000000
  3Z    0.000000 0.000000 -9.620511 0.000000 0.000000 2.379632 0.000000 0.000000 6.727140 0.000000 0.000000 0.565207 0.000000 0.000000 -1.408234 0.000000 0.000000 -1.408234 0.000000 0.000000 2.872359 0.000000 0.000000 1.237877 0.000000 0.000000 1.237877 0.000000 0.000000 -2.588451
  4Z    1.219042 0.000000 0.000000 -5.138834 0.000000 0.000000 1.636064 0.000000 0.000000 -0.035948 0.000000 0.000000 -0.661408 0.000000 0.000000 2.199966 0.000000 0.000000 0.427355 0.000000 0.000000 0.033720 0.000000 0.000000 -0.067743 0.000000 0.000000 0.068680 0.000000 0.000000
  5Z    0.000000 1.219042 0.000000 0.000000 -5.138834 0.000000 0.000000 1.636064 0.000000 0.000000 -0.035948 0.000000 0.000000 2.199966 0.000000 0.000000 -0.661408 0.000000 0.000000 0.427355 0.000000 0.000000 -0.067743 0.000000 0.000000 0.033720 0.000000 0.000000 0.068680 0.000000
  6Z    0.000000 0.000000 2.397205 0.000000 0.000000  -23.910361 0.000000 0.000000 3.742452 0.000000 0.000000 7.015113 0.000000 0.000000 4.035477 0.000000 0.000000 4.035477 0.000000 0.000000 12.430462 0.000000 0.000000 -4.069813 0.000000 0.000000 -4.069813 0.000000 0.000000 -1.785452
  7Z -0.065933 0.000000 0.000000 1.648618 0.000000 0.000000 -7.432806 0.000000 0.000000 2.013604 0.000000 0.000000 1.078613 0.000000 0.000000 0.715472 0.000000 0.000000 0.059101 0.000000 0.000000 0.620310 0.000000 0.000000 0.502437 0.000000 0.000000 0.939786 0.000000 0.000000
  8Z    0.000000 -0.065933 0.000000 0.000000 1.648618 0.000000 0.000000 -7.432806 0.000000 0.000000 2.013604 0.000000 0.000000 0.715472 0.000000 0.000000 1.078613 0.000000 0.000000 0.059101 0.000000 0.000000 0.502437 0.000000 0.000000 0.620310 0.000000 0.000000 0.939786 0.000000
  9Z    0.000000 0.000000 6.722474 0.000000 0.000000 3.740525 0.000000 0.000000  -15.959496 0.000000 0.000000 2.080639 0.000000 0.000000 1.170636 0.000000 0.000000 1.170636 0.000000 0.000000 -3.860303 0.000000 0.000000 0.351417 0.000000 0.000000 0.351417 0.000000 0.000000 4.202111
10Z    2.069699 0.000000 0.000000 -0.046865 0.000000 0.000000 2.005074 0.000000 0.000000  -12.238748 0.000000 0.000000 -0.009114 0.000000 0.000000 0.112350 0.000000 0.000000 0.724857 0.000000 0.000000 1.646163 0.000000 0.000000 4.986985 0.000000 0.000000 0.846783 0.000000 0.000000
11?    0.000000 2.069699 0.000000 0.000000 -0.046865 0.000000 0.000000 2.005074 0.000000 0.000000  -12.238748 0.000000 0.000000 0.112350 0.000000 0.000000 -0.009114 0.000000 0.000000 0.724857 0.000000 0.000000 4.986985 0.000000 0.000000 1.646163 0.000000 0.000000 0.846783 0.000000
11?    0.000000 0.000000 0.563413 0.000000 0.000000 7.109586 0.000000 0.000000 2.069320 0.000000 0.000000  -18.359909 0.000000 0.000000 -1.735544 0.000000 0.000000 -1.735544 0.000000 0.000000 1.422121 0.000000 0.000000 3.430684 0.000000 0.000000 3.430684 0.000000 0.000000 3.714612
11? -0.487056 0.000000 0.000000 -0.571171 0.000000 0.000000 1.029836 0.000000 0.000000 0.000394 0.000000 0.000000 -5.245381 0.000000 0.000000 5.212824 0.000000 0.000000 -0.069875 0.000000 0.000000 0.580351 0.000000 0.000000 -0.011315 0.000000 0.000000 -0.483230 0.000000 0.000000
11?    0.000000 0.222922 0.000000 0.000000 2.326401 0.000000 0.000000 0.755650 0.000000 0.000000 0.124995 0.000000 0.000000  -13.083400 0.000000 0.000000 5.243681 0.000000 0.000000 1.732073 0.000000 0.000000 0.260537 0.000000 0.000000 0.027520 0.000000 0.000000 2.662376 0.000000
11?    0.000000 0.000000 -1.389641 0.000000 0.000000 4.009791 0.000000 0.000000 1.156450 0.000000 0.000000 -1.769150 0.000000 0.000000 -6.808306 0.000000 0.000000 -1.712653 0.000000 0.000000 1.394997 0.000000 0.000000 2.016392 0.000000 0.000000 1.208857 0.000000 0.000000 1.752078
11?    0.222922 0.000000 0.000000 2.326401 0.000000 0.000000 0.755650 0.000000 0.000000 0.124995 0.000000 0.000000 5.243681 0.000000 0.000000  -13.083400 0.000000 0.000000 1.732073 0.000000 0.000000 0.027520 0.000000 0.000000 0.260537 0.000000 0.000000 2.662376 0.000000 0.000000
11?    0.000000 -0.487056 0.000000 0.000000 -0.571171 0.000000 0.000000 1.029836 0.000000 0.000000 0.000394 0.000000 0.000000 5.212824 0.000000 0.000000 -5.245381 0.000000 0.000000 -0.069875 0.000000 0.000000 -0.011315 0.000000 0.000000 0.580351 0.000000 0.000000 -0.483230 0.000000
11?    0.000000 0.000000 -1.389641 0.000000 0.000000 4.009791 0.000000 0.000000 1.156450 0.000000 0.000000 -1.769150 0.000000 0.000000 -1.712653 0.000000 0.000000 -6.808306 0.000000 0.000000 1.394997 0.000000 0.000000 1.208857 0.000000 0.000000 2.016392 0.000000 0.000000 1.752078
11? -0.995268 0.000000 0.000000 0.458101 0.000000 0.000000 0.064958 0.000000 0.000000 0.747898 0.000000 0.000000 -0.061574 0.000000 0.000000 1.696162 0.000000 0.000000 -4.918263 0.000000 0.000000 0.270888 0.000000 0.000000 2.332955 0.000000 0.000000 0.361623 0.000000 0.000000
11?    0.000000 -0.995268 0.000000 0.000000 0.458101 0.000000 0.000000 0.064958 0.000000 0.000000 0.747898 0.000000 0.000000 1.696162 0.000000 0.000000 -0.061574 0.000000 0.000000 -4.918263 0.000000 0.000000 2.332955 0.000000 0.000000 0.270888 0.000000 0.000000 0.361623 0.000000
11?    0.000000 0.000000 2.840518 0.000000 0.000000 12.450156 0.000000 0.000000 -3.890528 0.000000 0.000000 1.485757 0.000000 0.000000 1.425363 0.000000 0.000000 1.425363 0.000000 0.000000  -26.936607 0.000000 0.000000 3.245894 0.000000 0.000000 3.245894 0.000000 0.000000 4.789461
11? -0.592215 0.000000 0.000000 0.043832 0.000000 0.000000 0.579726 0.000000 0.000000 1.701371 0.000000 0.000000 0.587091 0.000000 0.000000 0.040527 0.000000 0.000000 0.280214 0.000000 0.000000 -6.682213 0.000000 0.000000 4.566868 0.000000 0.000000 -0.462866 0.000000 0.000000
11?    0.000000 0.720528 0.000000 0.000000 -0.070709 0.000000 0.000000 0.539457 0.000000 0.000000 4.709732 0.000000 0.000000 0.260193 0.000000 0.000000 -0.012520 0.000000 0.000000 2.332521 0.000000 0.000000  -16.018997 0.000000 0.000000 4.543400 0.000000 0.000000 2.710285 0.000000
11?    0.000000 0.000000 1.200551 0.000000 0.000000 -4.011773 0.000000 0.000000 0.393540 0.000000 0.000000 3.440936 0.000000 0.000000 2.051937 0.000000 0.000000 1.239590 0.000000 0.000000 3.262603 0.000000 0.000000 -8.667972 0.000000 0.000000 -1.762763 0.000000 0.000000 2.973521
11?    0.720528 0.000000 0.000000 -0.070709 0.000000 0.000000 0.539457 0.000000 0.000000 4.709732 0.000000 0.000000 -0.012520 0.000000 0.000000 0.260193 0.000000 0.000000 2.332521 0.000000 0.000000 4.543400 0.000000 0.000000  -16.018997 0.000000 0.000000 2.710285 0.000000 0.000000
11?    0.000000 -0.592215 0.000000 0.000000 0.043832 0.000000 0.000000 0.579726 0.000000 0.000000 1.701371 0.000000 0.000000 0.040527 0.000000 0.000000 0.587091 0.000000 0.000000 0.280214 0.000000 0.000000 4.566868 0.000000 0.000000 -6.682213 0.000000 0.000000 -0.462866 0.000000
11?    0.000000 0.000000 1.200551 0.000000 0.000000 -4.011773 0.000000 0.000000 0.393540 0.000000 0.000000 3.440936 0.000000 0.000000 1.239590 0.000000 0.000000 2.051937 0.000000 0.000000 3.262603 0.000000 0.000000 -1.762763 0.000000 0.000000 -8.667972 0.000000 0.000000 2.973521
11?    0.127595 0.000000 0.000000 0.114097 0.000000 0.000000 0.871329 0.000000 0.000000 0.890277 0.000000 0.000000 -0.442435 0.000000 0.000000 2.627456 0.000000 0.000000 0.385808 0.000000 0.000000 -0.443814 0.000000 0.000000 2.741106 0.000000 0.000000 -6.748879 0.000000 0.000000
11?    0.000000 0.127595 0.000000 0.000000 0.114097 0.000000 0.000000 0.871329 0.000000 0.000000 0.890277 0.000000 0.000000 2.627456 0.000000 0.000000 -0.442435 0.000000 0.000000 0.385808 0.000000 0.000000 2.741106 0.000000 0.000000 -0.443814 0.000000 0.000000 -6.748879 0.000000
11?    0.000000 0.000000 -2.524920 0.000000 0.000000 -1.765574 0.000000 0.000000 4.211132 0.000000 0.000000 3.869620 0.000000 0.000000 1.741734 0.000000 0.000000 1.741734 0.000000 0.000000 4.756768 0.000000 0.000000 3.009427 0.000000 0.000000 3.009427 0.000000 0.000000  -17.783480

Eigenvectors and eigenvalues of the dynamical matrix
----------------------------------------------------

1 f  = 22.130865 THz 139.052324 2PiTHz  738.206166 cm-1 91.525933 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 0.022737
   1.930000  1.930000  1.831534    0.000000 0.000000 0.316778
   0.000000  0.000000  3.914505    0.000000 0.000000 -0.059021
   1.930000  1.930000  5.838161    0.000000 0.000000 -0.076303
   1.930000  0.000000  2.032933    0.000000 0.000000 -0.022247
   0.000000  1.930000  2.032933    0.000000 0.000000 -0.022247
   1.930000  1.930000  7.748652    0.000000 0.000000 -0.876658
   1.930000  0.000000  5.839286    0.000000 0.000000 0.139270
   0.000000  1.930000  5.839286    0.000000 0.000000 0.139270
   1.930000  1.930000  3.957538    0.000000 0.000000 0.285514

2 f  = 17.313369 THz 108.783104 2PiTHz  577.511801 cm-1 71.602363 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 0.039696
   1.930000  1.930000  1.831534    0.000000 0.000000 -0.104429
   0.000000  0.000000  3.914505    0.000000 0.000000 -0.045475
   1.930000  1.930000  5.838161    0.000000 0.000000 -0.088529
   1.930000  0.000000  2.032933    0.000000 0.000000 -0.047136
   0.000000  1.930000  2.032933    0.000000 0.000000 -0.047136
   1.930000  1.930000  7.748652    0.000000 0.000000 0.155340
   1.930000  0.000000  5.839286    0.000000 0.000000 -0.320727
   0.000000  1.930000  5.839286    0.000000 0.000000 -0.320727
   1.930000  1.930000  3.957538    0.000000 0.000000 0.862153

3 f  = 17.242272 THz 108.336390 2PiTHz  575.140266 cm-1 71.308330 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000324 0.008722 0.000000
   1.930000  1.930000  1.831534    0.000211 0.005682 0.000000
   0.000000  0.000000  3.914505 -0.000146 -0.003945 0.000000
   1.930000  1.930000  5.838161    0.008220 0.221620 0.000000
   1.930000  0.000000  2.032933    0.001592 -0.130150 0.000000
   0.000000  1.930000  2.032933 -0.004828 0.042931 0.000000
   1.930000  1.930000  7.748652    0.005099 0.137471 0.000000
   1.930000  0.000000  5.839286    0.010957 -0.882714 0.000000
   0.000000  1.930000  5.839286 -0.032742 0.295390 0.000000
   1.930000  1.930000  3.957538    0.007892 0.212762 0.000000

4 f  = 17.242272 THz 108.336390 2PiTHz  575.140266 cm-1 71.308330 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.008722 -0.000324 0.000000
   1.930000  1.930000  1.831534    0.005682 -0.000211 0.000000
   0.000000  0.000000  3.914505 -0.003945 0.000146 0.000000
   1.930000  1.930000  5.838161    0.221620 -0.008220 0.000000
   1.930000  0.000000  2.032933    0.042931 0.004828 0.000000
   0.000000  1.930000  2.032933 -0.130150 -0.001592 0.000000
   1.930000  1.930000  7.748652    0.137471 -0.005099 0.000000
   1.930000  0.000000  5.839286    0.295390 0.032742 0.000000
   0.000000  1.930000  5.839286 -0.882714 -0.010957 0.000000
   1.930000  1.930000  3.957538    0.212762 -0.007892 0.000000

5 f  = 16.393391 THz 103.002714 2PiTHz  546.824647 cm-1 67.797640 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 0.041789
   1.930000  1.930000  1.831534    0.000000 0.000000 -0.297841
   0.000000  0.000000  3.914505    0.000000 0.000000 -0.037454
   1.930000  1.930000  5.838161    0.000000 0.000000 0.616834
   1.930000  0.000000  2.032933    0.000000 0.000000 0.347686
   0.000000  1.930000  2.032933    0.000000 0.000000 0.347686
   1.930000  1.930000  7.748652    0.000000 0.000000 -0.305828
   1.930000  0.000000  5.839286    0.000000 0.000000 -0.300710
   0.000000  1.930000  5.839286    0.000000 0.000000 -0.300710
   1.930000  1.930000  3.957538    0.000000 0.000000 -0.107249

6 f  = 15.908059 THz 99.953284 2PiTHz  530.635724 cm-1 65.790469 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.005658 0.000345 0.000000
   1.930000  1.930000  1.831534 -0.083395 0.005079 0.000000
   0.000000  0.000000  3.914505    0.000092 -0.000006 0.000000
   1.930000  1.930000  5.838161    0.066508 -0.004050 0.000000
   1.930000  0.000000  2.032933 -0.411161 -0.052138 0.000000
   0.000000  1.930000  2.032933    0.856086 0.025041 0.000000
   1.930000  1.930000  7.748652 -0.092219 0.005616 0.000000
   1.930000  0.000000  5.839286    0.082306 0.010070 0.000000
   0.000000  1.930000  5.839286 -0.165346 -0.005013 0.000000
   1.930000  1.930000  3.957538 -0.200850 0.012232 0.000000

7 f  = 15.908059 THz 99.953284 2PiTHz  530.635724 cm-1 65.790469 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000345 0.005658 0.000000
   1.930000  1.930000  1.831534    0.005079 0.083395 0.000000
   0.000000  0.000000  3.914505 -0.000006 -0.000092 0.000000
   1.930000  1.930000  5.838161 -0.004050 -0.066508 0.000000
   1.930000  0.000000  2.032933    0.025041 -0.856086 0.000000
   0.000000  1.930000  2.032933 -0.052138 0.411161 0.000000
   1.930000  1.930000  7.748652    0.005616 0.092219 0.000000
   1.930000  0.000000  5.839286 -0.005013 0.165346 0.000000
   0.000000  1.930000  5.839286    0.010070 -0.082306 0.000000
   1.930000  1.930000  3.957538    0.012232 0.200850 0.000000

8 f  = 11.467487 THz 72.052346 2PiTHz  382.514179 cm-1 47.425731 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.048761 0.006399 0.000000
   1.930000  1.930000  1.831534 -0.020605 -0.002704 0.000000
   0.000000  0.000000  3.914505    0.032216 0.004228 0.000000
   1.930000  1.930000  5.838161 -0.782988 -0.102748 0.000000
   1.930000  0.000000  2.032933 -0.106048 0.004079 0.000000
   0.000000  1.930000  2.032933    0.031081 -0.013916 0.000000
   1.930000  1.930000  7.748652    0.017307 0.002271 0.000000
   1.930000  0.000000  5.839286    0.526651 0.005083 0.000000
   0.000000  1.930000  5.839286    0.038732 0.069110 0.000000
   1.930000  1.930000  3.957538    0.273475 0.035887 0.000000

9 f  = 11.467487 THz 72.052346 2PiTHz  382.514179 cm-1 47.425731 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.006399 0.048761 0.000000
   1.930000  1.930000  1.831534    0.002704 -0.020605 0.000000
   0.000000  0.000000  3.914505 -0.004228 0.032216 0.000000
   1.930000  1.930000  5.838161    0.102748 -0.782988 0.000000
   1.930000  0.000000  2.032933    0.013916 0.031081 0.000000
   0.000000  1.930000  2.032933 -0.004079 -0.106048 0.000000
   1.930000  1.930000  7.748652 -0.002271 0.017307 0.000000
   1.930000  0.000000  5.839286 -0.069110 0.038732 0.000000
   0.000000  1.930000  5.839286 -0.005083 0.526651 0.000000
   1.930000  1.930000  3.957538 -0.035887 0.273475 0.000000

  10 f  = 10.946627 THz 68.779689 2PiTHz  365.140176 cm-1 45.271628 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 -0.076061
   1.930000  1.930000  1.831534    0.000000 0.000000 0.171178
   0.000000  0.000000  3.914505    0.000000 0.000000 -0.010169
   1.930000  1.930000  5.838161    0.000000 0.000000 0.684931
   1.930000  0.000000  2.032933    0.000000 0.000000 -0.495994
   0.000000  1.930000  2.032933    0.000000 0.000000 -0.495994
   1.930000  1.930000  7.748652    0.000000 0.000000 0.042612
   1.930000  0.000000  5.839286    0.000000 0.000000 0.010761
   0.000000  1.930000  5.839286    0.000000 0.000000 0.010761
   1.930000  1.930000  3.957538    0.000000 0.000000 0.040125

  11 f  = 10.497892 THz 65.960199 2PiTHz  350.171963 cm-1 43.415806 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 0.000000
   1.930000  1.930000  1.831534    0.000000 0.000000 0.000000
   0.000000  0.000000  3.914505    0.000000 0.000000 0.000000
   1.930000  1.930000  5.838161    0.000000 0.000000 0.000000
   1.930000  0.000000  2.032933    0.000000 0.000000 -0.252450
   0.000000  1.930000  2.032933    0.000000 0.000000 0.252450
   1.930000  1.930000  7.748652    0.000000 0.000000 0.000000
   1.930000  0.000000  5.839286    0.000000 0.000000 0.660507
   0.000000  1.930000  5.839286    0.000000 0.000000 -0.660507
   1.930000  1.930000  3.957538    0.000000 0.000000 0.000000

  12 f  = 9.712758 THz 61.027060 2PiTHz  323.982731 cm-1 40.168754 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.023729 -0.042890 0.000000
   1.930000  1.930000  1.831534    0.004656 -0.008416 0.000000
   0.000000  0.000000  3.914505    0.024544 -0.044363 0.000000
   1.930000  1.930000  5.838161 -0.070207 0.126898 0.000000
   1.930000  0.000000  2.032933    0.044648 0.091818 0.000000
   0.000000  1.930000  2.032933 -0.050799 -0.080700 0.000000
   1.930000  1.930000  7.748652    0.253099 -0.457472 0.000000
   1.930000  0.000000  5.839286    0.098392 0.051590 0.000000
   0.000000  1.930000  5.839286 -0.028542 -0.177841 0.000000
   1.930000  1.930000  3.957538 -0.386150 0.697960 0.000000

  13 f  = 9.712758 THz 61.027060 2PiTHz  323.982731 cm-1 40.168754 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.042890 -0.023729 0.000000
   1.930000  1.930000  1.831534 -0.008416 -0.004656 0.000000
   0.000000  0.000000  3.914505 -0.044363 -0.024544 0.000000
   1.930000  1.930000  5.838161    0.126898 0.070207 0.000000
   1.930000  0.000000  2.032933 -0.080700 0.050799 0.000000
   0.000000  1.930000  2.032933    0.091818 -0.044648 0.000000
   1.930000  1.930000  7.748652 -0.457472 -0.253099 0.000000
   1.930000  0.000000  5.839286 -0.177841 0.028542 0.000000
   0.000000  1.930000  5.839286    0.051590 -0.098392 0.000000
   1.930000  1.930000  3.957538    0.697960 0.386150 0.000000

  14 f  = 8.999106 THz 56.543052 2PiTHz  300.177865 cm-1 37.217325 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.009447 0.035060 0.000000
   1.930000  1.930000  1.831534    0.028948 -0.107436 0.000000
   0.000000  0.000000  3.914505 -0.013427 0.049834 0.000000
   1.930000  1.930000  5.838161    0.059359 -0.220303 0.000000
   1.930000  0.000000  2.032933    0.052857 0.088323 0.000000
   0.000000  1.930000  2.032933 -0.023798 -0.196173 0.000000
   1.930000  1.930000  7.748652 -0.174315 0.646951 0.000000
   1.930000  0.000000  5.839286    0.148983 -0.090503 0.000000
   0.000000  1.930000  5.839286    0.024385 -0.552932 0.000000
   1.930000  1.930000  3.957538 -0.080730 0.299620 0.000000

  15 f  = 8.999106 THz 56.543052 2PiTHz  300.177865 cm-1 37.217325 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.035060 -0.009447 0.000000
   1.930000  1.930000  1.831534    0.107436 0.028948 0.000000
   0.000000  0.000000  3.914505 -0.049834 -0.013427 0.000000
   1.930000  1.930000  5.838161    0.220303 0.059359 0.000000
   1.930000  0.000000  2.032933    0.196173 -0.023798 0.000000
   0.000000  1.930000  2.032933 -0.088323 0.052857 0.000000
   1.930000  1.930000  7.748652 -0.646951 -0.174315 0.000000
   1.930000  0.000000  5.839286    0.552932 0.024385 0.000000
   0.000000  1.930000  5.839286    0.090503 0.148983 0.000000
   1.930000  1.930000  3.957538 -0.299620 -0.080730 0.000000

  16 f  = 8.550295 THz 53.723087 2PiTHz  285.207128 cm-1 35.361190 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 0.000000
   1.930000  1.930000  1.831534    0.000000 0.000000 0.000000
   0.000000  0.000000  3.914505    0.000000 0.000000 0.000000
   1.930000  1.930000  5.838161    0.000000 0.000000 0.000000
   1.930000  0.000000  2.032933    0.000000 0.000000 -0.660507
   0.000000  1.930000  2.032933    0.000000 0.000000 0.660507
   1.930000  1.930000  7.748652    0.000000 0.000000 0.000000
   1.930000  0.000000  5.839286    0.000000 0.000000 -0.252450
   0.000000  1.930000  5.839286    0.000000 0.000000 0.252450
   1.930000  1.930000  3.957538    0.000000 0.000000 0.000000

  17 f  = 8.438660 THz 53.021664 2PiTHz  281.483387 cm-1 34.899505 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 -0.046244
   1.930000  1.930000  1.831534    0.000000 0.000000 0.736749
   0.000000  0.000000  3.914505    0.000000 0.000000 0.020801
   1.930000  1.930000  5.838161    0.000000 0.000000 -0.115886
   1.930000  0.000000  2.032933    0.000000 0.000000 0.033358
   0.000000  1.930000  2.032933    0.000000 0.000000 0.033358
   1.930000  1.930000  7.748652    0.000000 0.000000 0.053847
   1.930000  0.000000  5.839286    0.000000 0.000000 -0.432889
   0.000000  1.930000  5.839286    0.000000 0.000000 -0.432889
   1.930000  1.930000  3.957538    0.000000 0.000000 -0.247564

  18 f  = 6.879728 THz 43.226605 2PiTHz  229.483015 cm-1 28.452278 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.059417 0.030184 0.000000
   1.930000  1.930000  1.831534    0.086050 -0.043713 0.000000
   0.000000  0.000000  3.914505    0.019799 -0.010058 0.000000
   1.930000  1.930000  5.838161    0.277393 -0.140916 0.000000
   1.930000  0.000000  2.032933 -0.696800 0.154030 0.000000
   0.000000  1.930000  2.032933 -0.303209 0.353975 0.000000
   1.930000  1.930000  7.748652    0.154355 -0.078412 0.000000
   1.930000  0.000000  5.839286    0.248152 -0.102196 0.000000
   0.000000  1.930000  5.839286    0.201174 -0.126061 0.000000
   1.930000  1.930000  3.957538    0.057063 -0.028988 0.000000

  19 f  = 6.879728 THz 43.226605 2PiTHz  229.483015 cm-1 28.452278 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.030184 -0.059417 0.000000
   1.930000  1.930000  1.831534    0.043713 0.086050 0.000000
   0.000000  0.000000  3.914505    0.010058 0.019799 0.000000
   1.930000  1.930000  5.838161    0.140916 0.277393 0.000000
   1.930000  0.000000  2.032933 -0.353975 -0.303209 0.000000
   0.000000  1.930000  2.032933 -0.154030 -0.696800 0.000000
   1.930000  1.930000  7.748652    0.078412 0.154355 0.000000
   1.930000  0.000000  5.839286    0.126061 0.201174 0.000000
   0.000000  1.930000  5.839286    0.102196 0.248152 0.000000
   1.930000  1.930000  3.957538    0.028988 0.057063 0.000000

  20 f  = 6.046494 THz 37.991241 2PiTHz  201.689315 cm-1 25.006297 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 -0.188469
   1.930000  1.930000  1.831534    0.000000 0.000000 -0.272828
   0.000000  0.000000  3.914505    0.000000 0.000000 0.820145
   1.930000  1.930000  5.838161    0.000000 0.000000 -0.171710
   1.930000  0.000000  2.032933    0.000000 0.000000 -0.177514
   0.000000  1.930000  2.032933    0.000000 0.000000 -0.177514
   1.930000  1.930000  7.748652    0.000000 0.000000 -0.226025
   1.930000  0.000000  5.839286    0.000000 0.000000 -0.176133
   0.000000  1.930000  5.839286    0.000000 0.000000 -0.176133
   1.930000  1.930000  3.957538    0.000000 0.000000 -0.108473

  21 f  = 5.201249 THz 32.680409 2PiTHz  173.494975 cm-1 21.510643 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.004073 -0.078515 0.000000
   1.930000  1.930000  1.831534 -0.043572 0.839942 0.000000
   0.000000  0.000000  3.914505 -0.004499 0.086732 0.000000
   1.930000  1.930000  5.838161    0.012999 -0.250593 0.000000
   1.930000  0.000000  2.032933    0.009266 -0.054148 0.000000
   0.000000  1.930000  2.032933    0.002809 -0.178629 0.000000
   1.930000  1.930000  7.748652    0.010166 -0.195981 0.000000
   1.930000  0.000000  5.839286    0.014295 -0.215826 0.000000
   0.000000  1.930000  5.839286    0.011196 -0.275568 0.000000
   1.930000  1.930000  3.957538    0.007256 -0.139870 0.000000

  22 f  = 5.201249 THz 32.680409 2PiTHz  173.494975 cm-1 21.510643 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.078515 0.004073 0.000000
   1.930000  1.930000  1.831534 -0.839942 -0.043572 0.000000
   0.000000  0.000000  3.914505 -0.086732 -0.004499 0.000000
   1.930000  1.930000  5.838161    0.250593 0.012999 0.000000
   1.930000  0.000000  2.032933    0.178629 0.002809 0.000000
   0.000000  1.930000  2.032933    0.054148 0.009266 0.000000
   1.930000  1.930000  7.748652    0.195981 0.010166 0.000000
   1.930000  0.000000  5.839286    0.275568 0.011196 0.000000
   0.000000  1.930000  5.839286    0.215826 0.014295 0.000000
   1.930000  1.930000  3.957538    0.139870 0.007256 0.000000

  23 f  = 4.852940 THz 30.491920 2PiTHz  161.876645 cm-1 20.070153 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.041044 0.004442 0.000000
   1.930000  1.930000  1.831534    0.397691 -0.043039 0.000000
   0.000000  0.000000  3.914505 -0.700111 0.075767 0.000000
   1.930000  1.930000  5.838161    0.156746 -0.016963 0.000000
   1.930000  0.000000  2.032933    0.213535 -0.024099 0.000000
   0.000000  1.930000  2.032933    0.222684 -0.023109 0.000000
   1.930000  1.930000  7.748652    0.329752 -0.035686 0.000000
   1.930000  0.000000  5.839286    0.207172 -0.020153 0.000000
   0.000000  1.930000  5.839286    0.186215 -0.022420 0.000000
   1.930000  1.930000  3.957538    0.179826 -0.019461 0.000000

  24 f  = 4.852940 THz 30.491920 2PiTHz  161.876645 cm-1 20.070153 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.004442 0.041044 0.000000
   1.930000  1.930000  1.831534 -0.043039 -0.397691 0.000000
   0.000000  0.000000  3.914505    0.075767 0.700111 0.000000
   1.930000  1.930000  5.838161 -0.016963 -0.156746 0.000000
   1.930000  0.000000  2.032933 -0.023109 -0.222684 0.000000
   0.000000  1.930000  2.032933 -0.024099 -0.213535 0.000000
   1.930000  1.930000  7.748652 -0.035686 -0.329752 0.000000
   1.930000  0.000000  5.839286 -0.022420 -0.186215 0.000000
   0.000000  1.930000  5.839286 -0.020153 -0.207172 0.000000
   1.930000  1.930000  3.957538 -0.019461 -0.179826 0.000000

  25 f  = 3.807670 THz 23.924295 2PiTHz  127.010190 cm-1 15.747262 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 0.743270
   1.930000  1.930000  1.831534    0.000000 0.000000 -0.249979
   0.000000  0.000000  3.914505    0.000000 0.000000 -0.226546
   1.930000  1.930000  5.838161    0.000000 0.000000 -0.203285
   1.930000  0.000000  2.032933    0.000000 0.000000 -0.259063
   0.000000  1.930000  2.032933    0.000000 0.000000 -0.259063
   1.930000  1.930000  7.748652    0.000000 0.000000 -0.164013
   1.930000  0.000000  5.839286    0.000000 0.000000 -0.192408
   0.000000  1.930000  5.839286    0.000000 0.000000 -0.192408
   1.930000  1.930000  3.957538    0.000000 0.000000 -0.239255

  26 f  = 1.617124 THz 10.160689 2PiTHz 53.941445 cm-1    6.687889 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.422468 0.634439 0.000000
   1.930000  1.930000  1.831534    0.068750 -0.103244 0.000000
   0.000000  0.000000  3.914505    0.259068 -0.389053 0.000000
   1.930000  1.930000  5.838161    0.061777 -0.092773 0.000000
   1.930000  0.000000  2.032933    0.119645 -0.135604 0.000000
   0.000000  1.930000  2.032933    0.090298 -0.179676 0.000000
   1.930000  1.930000  7.748652    0.111802 -0.167898 0.000000
   1.930000  0.000000  5.839286    0.089866 -0.102496 0.000000
   0.000000  1.930000  5.839286    0.068251 -0.134956 0.000000
   1.930000  1.930000  3.957538    0.073190 -0.109913 0.000000

  27 f  = 1.617124 THz 10.160689 2PiTHz 53.941445 cm-1    6.687889 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.634439 -0.422468 0.000000
   1.930000  1.930000  1.831534    0.103244 0.068750 0.000000
   0.000000  0.000000  3.914505    0.389053 0.259068 0.000000
   1.930000  1.930000  5.838161    0.092773 0.061777 0.000000
   1.930000  0.000000  2.032933    0.179676 0.090298 0.000000
   0.000000  1.930000  2.032933    0.135604 0.119645 0.000000
   1.930000  1.930000  7.748652    0.167898 0.111802 0.000000
   1.930000  0.000000  5.839286    0.134956 0.068251 0.000000
   0.000000  1.930000  5.839286    0.102496 0.089866 0.000000
   1.930000  1.930000  3.957538    0.109913 0.073190 0.000000

  28 f/i= 0.047364 THz    0.297598 2PiTHz 1.579900 cm-1    0.195883 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171    0.000000 0.000000 -0.632666
   1.930000  1.930000  1.831534    0.000000 0.000000 -0.301679
   0.000000  0.000000  3.914505    0.000000 0.000000 -0.518216
   1.930000  1.930000  5.838161    0.000000 0.000000 -0.229099
   1.930000  0.000000  2.032933    0.000000 0.000000 -0.175072
   0.000000  1.930000  2.032933    0.000000 0.000000 -0.175072
   1.930000  1.930000  7.748652    0.000000 0.000000 -0.176372
   1.930000  0.000000  5.839286    0.000000 0.000000 -0.178210
   0.000000  1.930000  5.839286    0.000000 0.000000 -0.178210
   1.930000  1.930000  3.957538    0.000000 0.000000 -0.178224

  29 f/i= 0.059578 THz    0.374337 2PiTHz 1.987294 cm-1    0.246393 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.237186 0.586665 0.000000
   1.930000  1.930000  1.831534 -0.111171 0.274974 0.000000
   0.000000  0.000000  3.914505 -0.195225 0.482878 0.000000
   1.930000  1.930000  5.838161 -0.085973 0.212649 0.000000
   1.930000  0.000000  2.032933 -0.066734 0.165230 0.000000
   0.000000  1.930000  2.032933 -0.066802 0.165062 0.000000
   1.930000  1.930000  7.748652 -0.065758 0.162648 0.000000
   1.930000  0.000000  5.839286 -0.066128 0.162306 0.000000
   0.000000  1.930000  5.839286 -0.065620 0.163563 0.000000
   1.930000  1.930000  3.957538 -0.066721 0.165030 0.000000

  30 f/i= 0.059578 THz    0.374337 2PiTHz 1.987294 cm-1    0.246393 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  7.525171 -0.586665 -0.237186 0.000000
   1.930000  1.930000  1.831534 -0.274974 -0.111171 0.000000
   0.000000  0.000000  3.914505 -0.482878 -0.195225 0.000000
   1.930000  1.930000  5.838161 -0.212649 -0.085973 0.000000
   1.930000  0.000000  2.032933 -0.165062 -0.066802 0.000000
   0.000000  1.930000  2.032933 -0.165230 -0.066734 0.000000
   1.930000  1.930000  7.748652 -0.162648 -0.065758 0.000000
   1.930000  0.000000  5.839286 -0.163563 -0.065620 0.000000
   0.000000  1.930000  5.839286 -0.162306 -0.066128 0.000000
   1.930000  1.930000  3.957538 -0.165030 -0.066721 0.000000

--------------------------------------------------------------------------------------------------------

ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
Direction XX       YY       ZZ       XY       YZ       ZX
--------------------------------------------------------------------------------
XX       -517.7223 -408.1400 888.9929    0.0000    0.0000    2.8733
YY       -408.1400 -427.2006 795.2176    0.0000    0.0000    0.8368
ZZ       888.9929 795.2176  -6454.7867    0.0000    0.0000 -28.6980
XY          0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
YZ          0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
ZX          2.8733    0.8368 -28.6980    0.0000    0.0000    -0.4241
--------------------------------------------------------------------------------

TOTAL ELASTIC MODULI (kBar)
Direction XX       YY       ZZ       XY       YZ       ZX
--------------------------------------------------------------------------------
XX       3131.4803 1020.4560 2388.0740    0.0000    0.0000    2.8733
YY       1020.4560 3222.0021 2294.2987    0.0000    0.0000    0.8368
ZZ       2388.0740 2294.2987  -2759.1441    0.0000    0.0000 -28.6980
XY          0.0000    0.0000    0.0000 1444.0028    0.0000    0.0000
YZ          0.0000    0.0000    0.0000    0.0000 1434.3182    0.0000
ZX          2.8733    0.8368 -28.6980    0.0000    0.0000 1433.8938
--------------------------------------------------------------------------------

略多，请前辈们抽空帮看下。。。。感激不尽！！！

回复此楼

» 猜你喜欢

博士读完未来一定会好吗已经有15人回复
心脉受损已经有4人回复
Springer期刊投稿求助已经有4人回复
读博已经有3人回复
小论文投稿已经有3人回复
Bioresource Technology期刊，第一次返修的时候被退回好几次了已经有9人回复
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗已经有8人回复
申请2026年博士已经有6人回复
请问哪里可以有青B申请的本子可以借鉴一下。已经有5人回复

» 本主题相关商家推荐: (我也要在这里推广)

» 本主题相关价值贴推荐，对您同样有帮助:

关于BCC-Fe的弹性常数的能量-应变计算已经有47人回复
求中碳钢的弹性本构方程各向异性弹性常数，21个已经有6人回复
弹性常数的计算已经有6人回复
用castep计算单斜晶系弹性常数的问题已经有7人回复
计算弹性常数时的问题已经有10人回复
弹性常数的计算已经有12人回复
关于六角晶系的弹性常数计算已经有16人回复
求助EIS包含几个时间常数？已经有5人回复
MS 6.0计算弹性弹性常数尽然没有结果文件，大神们看看这是什么问题已经有4人回复
用侯博士计算弹性常数的方法，计算NITI B2相的C11和C12出现了问题。求助高手！已经有6人回复
求助利用弹性常数计算德拜温度求解已经有55人回复
请教弹性常数的意义已经有6人回复
转帖：Cubic以及Trigonal cell弹性常数的计算已经有21人回复
100金币求附件下载《Cubic以及Trigonal cell弹性常数的计算》已经有12人回复
关于ABINIT计算四方结构弹性常数不收敛的问题已经有5人回复
站里关于MS Analysis计算材料的应力应变与Cubic以及Trigonal cell弹性常数的讨论已经有34人回复
【求助】castep计算弹性常数问题已经有14人回复
【求助】CASTEP计算弹性常数已经有15人回复
【求助】一定压强下的弹性常数计算方法已经有25人回复
【求助】弹性常数出现负值已经有21人回复
【求助】CASTEP服务器弹性常数的计算已经有18人回复
【讨论】用vasp计算过弹性常数的请进！！更新中！！已经有51人回复

主做电弧增材制造方向

1楼2014-11-15 09:56:59

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

JJ20

金虫 (小有名气)

应助: 7 (幼儿园)
金币: 909.7
散金: 277
红花: 4
帖子: 208
在线: 110.4小时
虫号: 2188057
注册: 2012-12-15
性别: GG
专业: 凝聚态物性 II ：电子结构

引用回帖:

4楼: Originally posted by jk射手座 at 2014-11-16 10:52:31
非常感谢你的回复，还有个小问题，TOTAL上面的ELASTIC MODULI CONTR FROM IONIC RELAXATION 有什么参考价值吗，我是说既然已经知道的总的模量，还需要知道离子的贡献吗？
另外就是XX YY ZZ XY YZ ZX 是分别沿着 ...

具体我也没有深入研究过，我只是用过这个弹性模量，具体就相当于公式里面的C11，C22，C33,C12.C23,C31这几个量，可以计算出各种杨氏模量，剪切模量之类的

赞一下

回复此楼

选择放弃只为保留尊严

5楼2014-11-16 13:05:20

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 7 个回答

jk射手座

新虫 (著名写手)

应助: 0 (幼儿园)
金币: 9882.6
散金: 1955
红花: 2
帖子: 2281
在线: 175.2小时
虫号: 2777009
注册: 2013-11-04
性别: GG
专业: 零件成形制造

第一次算弹性，自己先顶起！！
还想补充一个小问题，我发现在Eigenvectors and eigenvalues of the dynamical matrix 下面，那个1f 2f 3f 。。的输出的东西怎么有点儿像虚频？中间有个单位是 cm-1的数，那是什么频率？

赞一下

回复此楼

主做电弧增材制造方向

2楼2014-11-15 09:59:22

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

JJ20

金虫 (小有名气)

应助: 7 (幼儿园)
金币: 909.7
散金: 277
红花: 4
帖子: 208
在线: 110.4小时
虫号: 2188057
注册: 2012-12-15
性别: GG
专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
jk射手座: 金币+5, ★有帮助 2014-11-16 16:18:49
jk射手座: 金币+10, ★★★很有帮助 2014-11-27 09:09:12

弹性模量就是最后面的那个total的那个，前面的应该是计算过程中的输出

赞一下(1人)

回复此楼

选择放弃只为保留尊严

3楼2014-11-16 10:21:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

jk射手座

新虫 (著名写手)

应助: 0 (幼儿园)
金币: 9882.6
散金: 1955
红花: 2
帖子: 2281
在线: 175.2小时
虫号: 2777009
注册: 2013-11-04
性别: GG
专业: 零件成形制造

引用回帖:

3楼: Originally posted by JJ20 at 2014-11-16 10:21:34
弹性模量就是最后面的那个total的那个，前面的应该是计算过程中的输出

非常感谢你的回复，还有个小问题，TOTAL上面的ELASTIC MODULI CONTR FROM IONIC RELAXATION 有什么参考价值吗，我是说既然已经知道的总的模量，还需要知道离子的贡献吗？
另外就是XX YY ZZ XY YZ ZX 是分别沿着 x轴，Y轴、Z轴、以及（110）（011）（101）这几个方向的模量吗？

赞一下

回复此楼

主做电弧增材制造方向

4楼2014-11-16 10:52:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 7 个回答