Merge Cube files

[Somil Gupta]

Hi all,

Could you please tell me if it is possible to merge .cube files for different MO's?

The actual task is to obtain the entire charge density within a given energy range.

Thank you

Somil

[Matt W]

You can use cubecruncher utility, I think. There are other solutions (mainly python script) around to that are also recommended.

The STM keyword in the print section will allow you to calculate total charge density from the band gap up to or down to an energy range.

Matt

[Somil Gupta]

Thanks, Matt!

 

Cubecruncher allows subtraction but no  no addition unfortunately. I will look up for the python scripts that you mentioned.

Also, the system I have there is no band gap.

Appreciate your help!

Somil 

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[Somil Gupta]

Thanks, Travis! Multiplication by -1 works and so the idea! :)

Thanks a lot!

Somil

On Wednesday, August 28, 2019 at 10:23:24 PM UTC+5:30, Travis wrote:

Hi,

Assuming cubecruncher is fine with negative numbers try,

./cubecruncher -multiply -1 -i foo1.cube -o mfoo1.cube
./cubecruncher -subtract mfoo1.cube -i foo2.cube -o sumfoo12.cube

-T

On Wednesday, August 28, 2019 at 1:38:43 PM UTC-3, Somil Gupta wrote:

Thanks, Matt!

 

Cubecruncher allows subtraction but no  no addition unfortunately. I will look up for the python scripts that you mentioned.

Also, the system I have there is no band gap.

Appreciate your help!

Somil 

On Wed, 28 Aug 2019, 21:00 Matt W, <mattwa...@gmail.com> wrote:

You can use cubecruncher utility, I think. There are other solutions (mainly python script) around to that are also recommended.

The STM keyword in the print section will allow you to calculate total charge density from the band gap up to or down to an energy range.

Matt

On Wednesday, August 28, 2019 at 2:37:01 PM UTC+1, Somil Gupta wrote:

Hi all,

Could you please tell me if it is possible to merge .cube files for different MO's?

The actual task is to obtain the entire charge density within a given energy range.

Thank you

Somil

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