Electron poor materials research group

Group meeting Dec 16, 2010

Theory- NaCl - Bader tests. What does a very ionic structure look like?

Procedure

A NaCl example can be downloaded from: http://theory.cm.utexas.edu/bader/

With this I get the CHGCAR and therefore the POSCAR of the structure.

I do a test run on NaCl to make sure I get near to the same results as the bader people

NaCl from bader people:

NaCl Bader comparison # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 4.2634 1.4211 1.4211 8.1310 1.1369 9.7368 2 1.4211 4.2634 1.4211 8.1310 1.1369 9.7368 3 1.4211 1.4211 4.2634 8.1310 1.1369 9.7368 4 4.2634 4.2634 4.2634 8.1310 1.1369 9.7368 5 1.4211 1.4211 1.4211 7.8616 1.6698 35.8387 6 4.2634 4.2634 1.4211 7.8653 1.6698 36.0085 7 4.2634 1.4211 4.2634 7.8749 1.6698 36.4598 8 1.4211 4.2634 4.2634 7.8744 1.6698 36.4347 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 64.0000

# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 4.2634 1.4211 1.4211 6.1358 1.1369 9.7648 2 1.4211 4.2634 1.4211 6.1358 1.1369 9.7648 3 1.4211 1.4211 4.2634 6.1358 1.1369 9.7648 4 4.2634 4.2634 4.2634 6.1358 1.1369 9.7648 5 1.4211 1.4211 1.4211 7.8642 1.6698 36.1574 6 4.2634 4.2634 1.4211 7.8642 1.6698 36.1574 7 4.2634 1.4211 4.2634 7.8642 1.6698 36.1574 8 1.4211 4.2634 4.2634 7.8642 1.6698 36.1574 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 56.0000

BADER PEOPLE

ME

MY INCARSystem = Na_pvCl

SIGMA = 0.01

#RECOMMENDED MINIMUM SETUPPREC = ACCURATE #PRECISIONENCUT = 365 LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICEISMEAR = 0 #USE GAUSSIAN SMEARING

#FOR GW CALCULATIONS#LOPTICS = .TRUE.#NBANDS = 96

#FOR BADER ANALYSISLAECHG=.TRUE.NGXF = 160 #USE 6X NGX for bader analysisNGYF = 160NGZF = 160

This was set to match the same mesh size as the bader people