[Pw_forum] error in the bader analysis

[shuai]

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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