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DLV: visualisation of materials and properties (Read 5653 times)
Gerrit-Jan Linker
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DLV: visualisation of materials and properties
09.11.10 at 21:56:42
 
DLV: visualisation of materials and properties
 
Documentation:
http://www.cse.scitech.ac.uk/cmg/DLV/v3/doc/index.html
 
Reference:
http://www.cse.scitech.ac.uk/cmg/DLV/
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« Last Edit: 09.11.10 at 22:05:55 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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Gerrit-Jan Linker
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Posts: 75
DLV: analyse crystal calculation
Reply #1 - 10.11.10 at 15:20:02
 
DLV: analyse crystal calculation
 
You can analyze the results of a crystal calculation with DLV. You need to import the results through the fort.98 crystal output file.
 
Procedure:
  • In DLV go to the following menu:
    Calculate - Crystal - Analyse previous job
  • Tick the option to use the fortran unit.
    Press the browse button to open the fort.98 file.
  • In the job list window that now displays wait for the status to be set to completed.
    Then select the job from the list.
    Press the Recover Files button
  • Now the DLV3D Real space view window opens with the structure of the material.
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Gerrit-Jan Linker
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Gerrit-Jan Linker
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DLV: visualise the 3D electron density
Reply #2 - 10.11.10 at 15:28:14
 
DLV: visualise the 3D electron density
 
To visualise the 3D electron density, first load the fort.98 unit and display the structure.
 
Then follow this procedure to generate the 3D electron density and to plot it in the same viewer:
  • Go to menu item Calculate - Crystal - Properties - 3D charge density/potential
  • Set the options and press the Run button
  • The job list is displayed. Select the 3D Grid calculation job (last job)
  • Press the recover files button
  • The Display data window is displayed. In the list of data objects, scroll down to the last item (3D) and select it.
  • A Display button appears. Click it.
  • A list below it is populated with a single item: 3D .... charge density
  • A panel has appeared below it where the iso level can be set
    The slider is useless unless you set a manual value first. Press the button to the right of the slider.
  • Set the value to 0.1, the minimum to 0 (it will change it to some small minimum value) and the maximum to 1. Press Close
  • Now the density is displayed. Use the slider to change the value if required.

 
You may want to reduce the size of the atoms in order to view the density neatly.
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Gerrit-Jan Linker
Linker IT Software
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DLV: the 3D viewer
Reply #3 - 10.11.10 at 19:36:04
 
DLV: the 3D viewer
 
The 3D viewer in DLV shows the objects that the user has selected for 3D rendering.
 
Rotate: hold down the left mouse or the middle mouse button and move the mouse.
Zoom: hold shift + the middle mouse button, then move the mouse
Translate: hodl ctrl + the middle mouse button, then move the mouse
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