Yu and Trinkle refinment

Bader charge density analysis

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arwa68
Posts: 7
Joined: Tue Dec 16, 2014 1:15 pm

Yu and Trinkle refinment

Post by arwa68 »

Dear Mr/Ms,
I am trying to run Bader using Yu and Trinkle refinment for my structure, the command I am using is
bader -r -3 CHGCAR -ref CHGCAR_sum


It started and then killed giving me
GRID BASED BADER ANALYSIS (Version 0.28a 07/12/12)

OPEN ... CHGCAR
VASP-STYLE INPUT FILE
VASP5 format
Density-grid 108 x 294 x 420
CLOSE ... CHGCAR

RUN TIME: 4.20 SECONDS

OPEN ... CHGCAR_sum
VASP-STYLE INPUT FILE
VASP5 format
Density-grid 108 x 294 x 420
CLOSE ... CHGCAR_sum

RUN TIME: 4.49 SECONDS

CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **********************

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 3951087
REASSIGNED POINTS: 165135
ITERATION: 2
CHECKED POINTS: 2293251
REASSIGNED POINTS: 0

REFINING USING THE WEIGHT METHOD OF YU AND TRINKLE
Killed

So, can you please inform me why it keeps crashing, I was trying to find better refinment is this method would be better than running bader -r -2 option? I tried the same command for unit cell and it run correctly, I don't think it is because my supercell is large but can it be it requires finner grid and that is why it craches?

Thanks for your help.
graeme
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Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
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Re: Yu and Trinkle refinment

Post by graeme »

A student is currently implementing this method, but it is not finished yet. Please use the regular method, and I'll post when this is functional.
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