Cube File not working with Bader Analysis

Bader charge density analysis

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itando01
Posts: 8
Joined: Wed Jun 13, 2018 12:23 pm

Cube File not working with Bader Analysis

Post by itando01 » Thu Aug 02, 2018 6:52 pm

Hello all

I generated a cube charge density file, however bader analysis code is giving me an error while trying to analyse it. The error i am getting is as follow:
GRID BASED BADER ANALYSIS (Version 1.03 11/13/17)

OPEN ... density.cube
GAUSSIAN-STYLE INPUT FILE
At line 47 of file cube_mod.f90 (unit = 100, file = 'density.cube')
Fortran runtime error: Bad integer for item 1 in list input
Any help toward resolving this problem will be very much appreciated.

graeme
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Location: University of Texas at Austin
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Re: Cube File not working with Bader Analysis

Post by graeme » Thu Aug 02, 2018 8:54 pm

If you post the problem file, I can take a look.

graeme
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Re: Cube File not working with Bader Analysis

Post by graeme » Sun Aug 12, 2018 3:11 am

It is probably a memory issue. It runs fine on my laptop (see below). Either find a machine with more memory, or reduce the cell size, which appears to be ridiculously large.

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GRID BASED BADER ANALYSIS (Version 1.03 11/13/17)

OPEN ... chd.cube
GAUSSIAN-STYLE INPUT FILE
DENSITY-GRID: 432 x 432 x 750
CLOSE ... chd.cube
RUN TIME: 49.45 SECONDS

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

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: ********
REASSIGNED POINTS:15525876

RUN TIME: 450.27 SECONDS

CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 38.64 SECONDS

WRITING BADER ATOMIC CHARGES TO ACF.dat
WRITING BADER VOLUME CHARGES TO BCF.dat

NUMBER OF BADER MAXIMA FOUND: 6090804
SIGNIFICANT MAXIMA FOUND: 21
VACUUM CHARGE: 0.0000
NUMBER OF ELECTRONS: 30.00003

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Attachments
ACF.dat.txt
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