[ase-users] ASE with Quantum Espresso ibrav=8

[Offermans Willem]

Dear ASE friends,

I’m working with ASE in combination with (Quantum) espresso as calculator.

So far I specified the unitcell with ibrav=0.

However, I want to specify the unitcell in a different way:

<snip>
...
                ibrav=8
                celldm(1)=10.6279
                celldm(2)=1.5
                celldm(3)=4.5961940777125589086
..
</snip>

Specifying celldm(1) triggers a python error:

<snip>

    celldm(1)=10.6279
         ^
SyntaxError: invalid syntax
</snip>

How do I specify it correctly?




Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073 

Willem.Offermans at Vito.be



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