Lesson 1 : はじめてのDacapo

$ python
Python 2.6.2 (release26-maint, Apr 19 2009, 01:56:41) 
[GCC 4.3.3] on linux2
Type "help", "copyright", "credits" or "license" for more information.
>>> from ASE import Atom, ListOfAtoms
>>> from Dacapo import Dacapo
>>>
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
ImportError: No module named ASE
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
ImportError: cannot import name ListOfAtoms

ASE/Dacapoがインストールされていないか、綴りが間違っている。AtomsとかListOfAtomとかListofAtomsとかになっていないかよく確認すること。特にpythonは大文字と小文字を区別するので注意。

>>> x = ListOfAtoms([Atom('C'), Atom('O', (0, 0, 1.0))], cell = (5, 5, 5))
>>> y = Dacapo(nbands = 6)
>>> x.SetCalculator(y)
>>> x = ListOfAtoms([Atom('C'), Atom('O', (0, 0, 1.0)], cell = (5, 5, 5))
  File "<stdin>", line 1
    x = ListOfAtoms([Atom('C'), Atom('O', (0, 0, 1.0)], cell = (5, 5, 5))
                                                     ^
SyntaxError: invalid syntax
>>>
>>> x = ListOfAtoms([Atom('C'), Atm('O', (0, 0, 1.0))], cell = (5, 5, 5))
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
NameError: name 'Atm' is not defined
>>>
>>> x = ListOfAtoms([Atom('C'), Atom('O', (0, 0, 1.0))], cel = (5, 5, 5))
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
TypeError: __init__() got an unexpected keyword argument 'cel'
>>>
>>> y.Execute()
Running /usr/bin//dacapo_2.7.7.run ./tmpC8HATr ./tmpC8HATr -scratch . -stop stop
 &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
 & This job was run on not implemented
 & This job was run on host: not implemented
 & ============================================================ &
 &                                                              &
 &  Welcome to:                                                 &
 &                                                              &
 &                          D A C A P O                         &
 &                                                              &
 &  The plane wave - pseudopotential program                    &
 &                                                              &
 &  Version:                                                    &
 .
 .
 .
 .
 TIM: -Eig. proj    0.1%        0.0 CPU seconds (   0.001 sec/iter)
 TIM: -Residual     0.1%        0.0 CPU seconds (   0.001 sec/iter)
 TIM: Subroutine apply_H was called    44 times (   0.043 sec/call)
 TIM: -Form_BHB     0.5%        0.1 CPU seconds (   0.006 sec/iter)
 TIM: -vec_rotat    0.5%        0.1 CPU seconds (   0.006 sec/iter)
 TIM: -residual     0.1%        0.0 CPU seconds (   0.001 sec/iter)
 clexit: exiting the program
>>>
 .
 .
 .
------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION   14 <<<<<<<<<<<<<<<<<<<<
------------------------------------------------------------------
 DAM:   9       0.000097
 damden: setup new d-matrix
 TR1   -589.082407    254.859425   -518.355649   -426.731066     42.326849      0.000000    -56.832013      3.433968   -151.280145      0.000000   -589.082407   -589.082407      0.000000
 EXC   -138.522627   -141.959863   -138.560863   -141.361356   -142.097703   -142.230561
 TOT:      17.3      -585.6452      -589.0824      -585.6834
 DFT:      17.3      -585.6834      -589.0824      -588.4839      -589.2202      -589.3531
 FOR:   1   0.0000000   0.0000000 -34.8886869
 FOR:   2   0.0000000   0.0000000  34.8379919
 TOT:      stopping    0.000001
 convergence:      0.000097     0.000000     0.000000841   0.001   0.000  49.304
 ANALYSIS PART OF CODE
 EIG   Nb  Nkpt   Eigen value      Occupation 
 EIG   1   1    -25.8563919270    2.0000000000
 EIG   2   1     -8.0228595022    2.0000000000
 EIG   3   1     -7.4154524687    2.0000000000
 EIG   4   1     -7.4154179758    2.0000000000
 EIG   5   1     -2.9299508547    2.0000000000
 EIG   6   1      5.3464812016    0.0000000000
 WFG: created WaveFunction in netCDF file
 .
 .
 .
>>> y.Calculate()
Running /usr/bin//dacapo_2.7.7.run ./tmpr4h3oL out.nc -out out.txt -scratch . -stop stop
>>>
>>> y.GetPotentialEnergy()
-589.08240661316802
>>> y.GetCartesianForces()
array([[  1.97510707e-14,  -1.08964989e-14,  -3.48886869e+01],
       [  3.27677239e-14,   3.36101215e-14,   3.48379919e+01]])
ab_initio/dacapo_tutorial/lesson1.txt · 最終更新: 2009/08/26 13:58 by kimi
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