[ase-users] Format of setting external stresses in NPT

[Wang Riping]

Dear ASE

when I set    dyn = NPT(atoms, 5*units.fs, 0, (-100,-100,-100,0,0,0), None, None),
it reports the following error.

WARNING: NPT: Setting the center-of-mass momentum to zero (was 0.370581 35.7431 -20.9148)
Traceback (most recent call last):
  File "Cu.py", line 53, in <module>
    dyn = NPT(atoms, 5*units.fs, 0, (-100,-100,-100,0,0,0), None, None)
  File "/BIGDATA1/gyig_rpwang2_1/software/ase-3.16.2/ase/md/npt.py", line 150, in __init__
    self.set_stress(externalstress)
  File "/BIGDATA1/gyig_rpwang2_1/software/ase-3.16.2/ase/md/npt.py", line 174, in set_stress
    elif stress.shape == (3, 3):
AttributeError: 'tuple' object has no attribute 'shape'

Anyone can give me examples of setting stresses with 6*1 or 3*3 array format?

Thank you very much.

Riping Wang
2018.9.1


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