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Electron poor materials research group

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/

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Electron poor materials research group

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  1. Electron poor materials research group Group meeting Dec 16, 2010 Theory- NaCl - Bader tests. What does a very ionic structure look like?

  2. 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

  3. NaCl from bader people:

  4. 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 BADER PEOPLE # 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 ME

  5. MY INCAR System = Na_pvCl SIGMA = 0.01 #RECOMMENDED MINIMUM SETUP PREC = ACCURATE #PRECISION ENCUT = 365 LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICE ISMEAR = 0 #USE GAUSSIAN SMEARING #FOR GW CALCULATIONS #LOPTICS = .TRUE. #NBANDS = 96 #FOR BADER ANALYSIS LAECHG=.TRUE. NGXF = 160 #USE 6X NGX for bader analysis NGYF = 160 NGZF = 160 This was set to match the same mesh size as the bader people

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