This thread is locked.Only browsing is available.
Top Page > Browsing
charge,spin (current densities)
Date: 2016/11/21 18:39
Name: Pavan choudary

dear members,

when we view the following generated files in VESTA.

Charge-current density along a-axis: ./negf-8zgnr-0.3.curden1.cube
Spin-current density along a-axis: ./negf-8zgnr-0.3.scurden1.cube
Charge-current density: ./negf-8zgnr-0.3.curden.xsf
Spin-current density: ./negf-8zgnr-0.3.scurden.xsf

or any .curden or .scurden files

we get the structure with different colors i want to know what the colors represent and what do they signify.can we distinguish the spin up and spin down densities in that file or .xsf file

eagerly waiting for the reply it would be very helpful to me
Page: [1]

Re: charge,spin (current densities) ( No.1 )
Date: 2016/12/26 21:55
Name: Mitsuaki Kawamura  <>

Dear Pavan

Thank you for using the current-density part of OpenMX !

If you display *.curden1.cube or *.scurden1.cube by VESTA with the default setting,
the yellow object indicates the positive isosurface of the charge-/spin- current density along the conducting direction (a-axis), and the cyan object indicates the negative isosurface of them.

*.curden.xsf and *.scurden.xsf contain a vector field data of the current density; they can be read from XCrysDen program.

The charge- and the spin- current density are defined as J_up + J_down and J_up - J_down respectively.
Therefore, you can distinguish the spin up and spin down current-densities as follows:

1, Open *.curden1.cube from VESTA.
2, Enter "Edit" -> "Edit Data" -> "Volumetic Data"
3, Push "Import" in the "Isosurface" section.
4, Choose *.scurden.cube
5, Check "Subtract from current data" operation for spin-up component. For spin down, check "Add to current data".

Best regards,
Mitsuaki Kawamura

Page: [1]