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Dear QE users,<br>
<br>
I am doing the Bader analysis using Henkelman's code:<br>
<br>
<a class="moz-txt-link-freetext" href="http://theory.cm.utexas.edu/henkelman/code/bader/">http://theory.cm.utexas.edu/henkelman/code/bader/</a><br>
<br>
I followed the introduction from
<a class="moz-txt-link-freetext" href="http://qe-forge.org/pipermail/pw_forum/2013-May/101965.html">http://qe-forge.org/pipermail/pw_forum/2013-May/101965.html</a><br>
<br>
After a SCF calculation, I used pp.x to obtain the charge file. The
input of pp.x is:<br>
<br>
<small> &inputpp<br>
prefix = 'STO'<br>
outdir = '/home/QE_jobs/Inorganic/STO/Bader/'<br>
filplot = 'STO_charge'<br>
plot_num = 17<br>
/<br>
&plot<br>
nfile = 1<br>
filepp(1) = 'STO_charge'<br>
weight(1) = 1.0<br>
iflag = 3<br>
output_format = 5<br>
fileout = 'STO_charge.dat'<br>
e1(1) = 1.0, e1(2) = 0.0, e1(3) = 0.0,<br>
e2(1) = 0.0, e2(2) = 1.0, e2(3) = 0.0,<br>
e3(1) = 0.0, e3(2) = 0.0, e3(3) = 1.0,<br>
/<br>
</small><br>
And then, I calculate the bader charge using Henkelman's code, got
the error message:<br>
<br>
<small> GRID BASED BADER ANALYSIS (Version 0.28a 07/12/12)<br>
<br>
OPEN ... SMMO_charge <br>
GAUSSIAN-STYLE INPUT FILE<br>
forrtl: severe (59): list-directed I/O syntax error, unit 100,
file /home/shuai/QE_jobs/Inorganic/SMMO/Bader/SMMO_charge<br>
Image PC Routine
Line Source <br>
bader 00000000004B57CA Unknown
Unknown Unknown<br>
bader 00000000004B42C6 Unknown
Unknown Unknown<br>
bader 0000000000472D80 Unknown
Unknown Unknown<br>
bader 000000000043131E Unknown
Unknown Unknown<br>
bader 000000000043085F Unknown
Unknown Unknown<br>
bader 0000000000456A03 Unknown
Unknown Unknown<br>
bader 000000000040CEC3 Unknown
Unknown Unknown<br>
bader 000000000040ECE4 Unknown
Unknown Unknown<br>
bader 000000000040058C Unknown
Unknown Unknown<br>
bader 00000000004004DC Unknown
Unknown Unknown<br>
bader 00000000004CF69B Unknown
Unknown Unknown<br>
bader 00000000004003A9 Unknown
Unknown Unknown</small><br>
<br>
In fact, I down the H2O example from Henkelman's page, and ran the
example successfully showed followed:<br>
<br>
<small> GRID BASED BADER ANALYSIS (Version 0.28a 07/12/12)<br>
<br>
OPEN ... CHG_H2O <br>
GAUSSIAN-STYLE INPUT FILE<br>
FFT-grid: 201 x 201 x 201<br>
CLOSE ... CHG_H2O <br>
<br>
RUN TIME: 1.75 SECONDS<br>
<br>
CALCULATING BADER CHARGE DISTRIBUTION<br>
0 10 25 50 75 100<br>
PERCENT DONE: ********************** <br>
<br>
REFINING AUTOMATICALLY<br>
ITERATION: 1<br>
EDGE POINTS: 291391<br>
REASSIGNED POINTS: 30629<br>
ITERATION: 2<br>
CHECKED POINTS: 207031<br>
REASSIGNED POINTS: 2839<br>
ITERATION: 3<br>
CHECKED POINTS: 16568<br>
REASSIGNED POINTS: 346<br>
ITERATION: 4<br>
CHECKED POINTS: 3054<br>
REASSIGNED POINTS: 7<br>
ITERATION: 5<br>
CHECKED POINTS: 123<br>
REASSIGNED POINTS: 0<br>
<br>
RUN TIME: 21.40 SECONDS<br>
<br>
CALCULATING MINIMUM DISTANCES TO ATOMS<br>
0 10 25 50 75 100<br>
PERCENT DONE: **********************<br>
<br>
RUN TIME: 1.87 SECONDS<br>
<br>
WRITING BADER ATOMIC CHARGES TO ACF.dat<br>
WRITING BADER VOLUME CHARGES TO BCF.dat<br>
<br>
NUMBER OF BADER MAXIMA FOUND: 3<br>
SIGNIFICANT MAXIMA FOUND: 3<br>
NUMBER OF ELECTRONS: 10.00413</small><br>
<br>
<br>
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.<br>
<br>
Best regards,<br>
<br>
Shuai ZHAO<br>
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