Dear QE users,
I am doing the Bader analysis using Henkelman's code:
http://theory.cm.utexas.edu/henkelman/code/bader/
I followed the introduction from
http://qe-forge.org/pipermail/pw_forum/2013-May/101965.html
After a SCF calculation, I used pp.x to obtain the charge file. The
input of pp.x is:
&inputpp
prefix = 'STO'
outdir = '/home/QE_jobs/Inorganic/STO/Bader/'
filplot = 'STO_charge'
plot_num = 17
/
&plot
nfile = 1
filepp(1) = 'STO_charge'
weight(1) = 1.0
iflag = 3
output_format = 5
fileout = 'STO_charge.dat'
e1(1) = 1.0, e1(2) = 0.0, e1(3) = 0.0,
e2(1) = 0.0, e2(2) = 1.0, e2(3) = 0.0,
e3(1) = 0.0, e3(2) = 0.0, e3(3) = 1.0,
/
And then, I calculate the bader charge using Henkelman's code, got the
error message:
GRID BASED BADER ANALYSIS (Version 0.28a 07/12/12)
OPEN ... SMMO_charge
GAUSSIAN-STYLE INPUT FILE
forrtl: severe (59): list-directed I/O syntax error, unit 100, file
/home/shuai/QE_jobs/Inorganic/SMMO/Bader/SMMO_charge
Image PC Routine Line Source
bader 00000000004B57CA Unknown Unknown Unknown
bader 00000000004B42C6 Unknown Unknown Unknown
bader 0000000000472D80 Unknown Unknown Unknown
bader 000000000043131E Unknown Unknown Unknown
bader 000000000043085F Unknown Unknown Unknown
bader 0000000000456A03 Unknown Unknown Unknown
bader 000000000040CEC3 Unknown Unknown Unknown
bader 000000000040ECE4 Unknown Unknown Unknown
bader 000000000040058C Unknown Unknown Unknown
bader 00000000004004DC Unknown Unknown Unknown
bader 00000000004CF69B Unknown Unknown Unknown
bader 00000000004003A9 Unknown Unknown Unknown
In fact, I down the H2O example from Henkelman's page, and ran the
example successfully showed followed:
GRID BASED BADER ANALYSIS (Version 0.28a 07/12/12)
OPEN ... CHG_H2O
GAUSSIAN-STYLE INPUT FILE
FFT-grid: 201 x 201 x 201
CLOSE ... CHG_H2O
RUN TIME: 1.75 SECONDS
CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **********************
REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 291391
REASSIGNED POINTS: 30629
ITERATION: 2
CHECKED POINTS: 207031
REASSIGNED POINTS: 2839
ITERATION: 3
CHECKED POINTS: 16568
REASSIGNED POINTS: 346
ITERATION: 4
CHECKED POINTS: 3054
REASSIGNED POINTS: 7
ITERATION: 5
CHECKED POINTS: 123
REASSIGNED POINTS: 0
RUN TIME: 21.40 SECONDS
CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 1.87 SECONDS
WRITING BADER ATOMIC CHARGES TO ACF.dat
WRITING BADER VOLUME CHARGES TO BCF.dat
NUMBER OF BADER MAXIMA FOUND: 3
SIGNIFICANT MAXIMA FOUND: 3
NUMBER OF ELECTRONS: 10.00413
I think maybe any mistake in the format of the charge output, but I
can't fix it. Please give me suggestion and thanks in advance.
Best regards,
Shuai ZHAO
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