[ase-users] Write xyz file with out output charge

[Tom Daff]

Hi,

You can specify exactly which columns to output:

ase.io.write('file.xyz', my_atoms, columns=['symbols', 'positions'])

Tom



On 25/12/16 06:10, George Zhang via ase-users wrote:
> Hello,
> 
> When I use ase to print xyz file, it always also put out charge
> 
> 34
> Lattice="1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" Properties=species:S:1:pos:R:3:Z:I:1 pbc="F F F"
> N      4.92000022       2.84089617      -0.00000014        7
> C      2.45590912       4.26182984      -0.00000000        6
> C      7.38409170       4.26183014      -0.00000009        6
> C      0.00000002      -0.00128730       0.00000007        6
> C      4.91999988      -0.00342010      -0.00000004        6
> C      2.46433264       0.00564396       0.00000002        6
> ………………………………………………..
> 
> Is there an option just output xyz file without output the last charge column (7,6,6,6,…). Thank you for your time.
> 
> QZ
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