UT theoretical chemistry code forum

Dear Admin, Proff. Graeme,
I was trying to calculate charge difference for a adsorption of a atom on a slab.
I generated CHGCAR for slab+atom, slab only, and atom only using same supercell and same grid. after I got the result, I did
chgsum.pl CHGCAR(slab)+CHGCAR(atom) to get CHGCAR_sum
then
chgdiff.pl CHGCAR(slab+atom) CHGCAR_sum
the first script seems to work fine (output after run: Atoms in file1: 45, Atoms in file2: 1Points in file1: 1693440, Points in file2: 1693440)
but for the second script, I got
Atoms in file1: 0, Atoms in file2: 0
Points in file1: 1.19710398797e-07, Points in file2: 1.19710398797e-07

I was unable to find the reason. please help
thank you
best

CHGCAR files are huge, so it is not possible to reduce to 2mb size limit. i am posing the top part of the 3 files and CHARGE_sum
1. SLAB only
unknown system
1.00000000000000
8.359500 0.000000 0.000000
-4.179750 7.239539 0.000000
0.000000 0.000001 23.651000
Pd
45
Direct
0.000701 0.000263 0.649319
0.000000 0.000000 0.355700
0.222220 0.111110 0.259510
0.110847 0.221856 0.453401
0.221947 0.110363 0.551049
0.996582 0.331674 0.649212
0.000000 0.333330 0.355700
0.222220 0.444440 0.259510
0.110833 0.555667 0.453391
0.221113 0.443903 0.550433
0.000596 0.667212 0.649303
0.000000 0.666670 0.355700
0.222220 0.777780 0.259510
0.111213 0.888985 0.452333
0.221864 0.778419 0.550973
0.333261 0.000059 0.649294
0.333330 0.000000 0.355700
0.555560 0.111110 0.259510
0.444346 0.221884 0.453390
0.555418 0.111045 0.551392
0.326764 0.319783 0.647670
0.333330 0.333330 0.355700
0.555560 0.444440 0.259510
0.443820 0.555229 0.453543
0.556124 0.443879 0.550401
0.326667 0.673949 0.647491
0.333330 0.666670 0.355700
0.555560 0.777780 0.259510
0.444335 0.889141 0.453364
0.556128 0.778945 0.550347
0.668632 0.003708 0.649217
0.666670 0.000000 0.355700
0.888890 0.111110 0.259510
0.777762 0.222216 0.453685
0.889072 0.111133 0.551468
0.668621 0.331660 0.649214
0.666670 0.333330 0.355700
0.888890 0.444440 0.259510
0.778340 0.555434 0.453687
0.889081 0.444630 0.551464
0.681512 0.674174 0.647295
0.666683 0.666671 0.357283
0.888890 0.777780 0.259510
0.778348 0.889589 0.453676
0.890382 0.778564 0.550973

84 84 240
0.12381111565E-01 0.12153109595E-01 0.11363218814E-01 0.10087536546E-01 0.84864107111E-02
0.68050596967E-02 0.53131274991E-02 0.42090669929E-02 0.35520081525E-02 0.32657691023E-02

2. Atom only
unknown system
1.00000000000000
8.359500 0.000000 0.000000
-4.179750 7.239539 0.000000
0.000000 0.000001 23.651000
S
1
Direct
0.445877 0.556743 0.708404

84 84 240
-.97500712840E-03 -.97714628199E-03 -.97900757252E-03 -.98038955719E-03 -.98140388957E-03
-.98219271074E-03 -.98314195227E-03 -.98476613397E-03 -.98691518478E-03 -.98864969783E-03

3. slab+atom

unknown system
1.00000000000000
8.359500 0.000000 0.000000
-4.179750 7.239539 0.000000
0.000000 0.000001 23.651000
Pd S
45 1
Direct
0.000701 0.000263 0.649319
0.000000 0.000000 0.355700
0.222220 0.111110 0.259510
0.110847 0.221856 0.453401
0.221947 0.110363 0.551049
0.996582 0.331674 0.649212
0.000000 0.333330 0.355700
0.222220 0.444440 0.259510
0.110833 0.555667 0.453391
0.221113 0.443903 0.550433
0.000596 0.667212 0.649303
0.000000 0.666670 0.355700
0.222220 0.777780 0.259510
0.111213 0.888985 0.452333
0.221864 0.778419 0.550973
0.333261 0.000059 0.649294
0.333330 0.000000 0.355700
0.555560 0.111110 0.259510
0.444346 0.221884 0.453390
0.555418 0.111045 0.551392
0.326764 0.319783 0.647670
0.333330 0.333330 0.355700
0.555560 0.444440 0.259510
0.443820 0.555229 0.453543
0.556124 0.443879 0.550401
0.326667 0.673949 0.647491
0.333330 0.666670 0.355700
0.555560 0.777780 0.259510
0.444335 0.889141 0.453364
0.556128 0.778945 0.550347
0.668632 0.003708 0.649217
0.666670 0.000000 0.355700
0.888890 0.111110 0.259510
0.777762 0.222216 0.453685
0.889072 0.111133 0.551468
0.668621 0.331660 0.649214
0.666670 0.333330 0.355700
0.888890 0.444440 0.259510
0.778340 0.555434 0.453687
0.889081 0.444630 0.551464
0.681512 0.674174 0.647295
0.666683 0.666671 0.357283
0.888890 0.777780 0.259510
0.778348 0.889589 0.453676
0.890382 0.778564 0.550973
0.445877 0.556743 0.708404

84 84 240
0.98214194873E-02 0.95655382459E-02 0.86954342095E-02 0.73043530847E-02 0.55700126597E-02
0.37475319128E-02 0.21094585054E-02 0.85785312125E-03 0.64026104610E-04 -.32720766090E-03

4. CHARGE_sum generated by the script
unknown system
1.00000000000000
8.359500 0.000000 0.000000
-4.179750 7.239539 0.000000
0.000000 0.000001 23.651000
Pd
45
Direct
0.000701 0.000263 0.649319
0.000000 0.000000 0.355700
0.222220 0.111110 0.259510
0.110847 0.221856 0.453401
0.221947 0.110363 0.551049
0.996582 0.331674 0.649212
0.000000 0.333330 0.355700
0.222220 0.444440 0.259510
0.110833 0.555667 0.453391
0.221113 0.443903 0.550433
0.000596 0.667212 0.649303
0.000000 0.666670 0.355700
0.222220 0.777780 0.259510
0.111213 0.888985 0.452333
0.221864 0.778419 0.550973
0.333261 0.000059 0.649294
0.333330 0.000000 0.355700
0.555560 0.111110 0.259510
0.444346 0.221884 0.453390
0.555418 0.111045 0.551392
0.326764 0.319783 0.647670
0.333330 0.333330 0.355700
0.555560 0.444440 0.259510
0.443820 0.555229 0.453543
0.556124 0.443879 0.550401
0.326667 0.673949 0.647491
0.333330 0.666670 0.355700
0.555560 0.777780 0.259510
0.444335 0.889141 0.453364
0.556128 0.778945 0.550347
0.668632 0.003708 0.649217
0.666670 0.000000 0.355700
0.888890 0.111110 0.259510
0.777762 0.222216 0.453685
0.889072 0.111133 0.551468
0.668621 0.331660 0.649214
0.666670 0.333330 0.355700
0.888890 0.444440 0.259510
0.778340 0.555434 0.453687
0.889081 0.444630 0.551464
0.681512 0.674174 0.647295
0.666683 0.666671 0.357283
0.888890 0.777780 0.259510
0.778348 0.889589 0.453676
0.890382 0.778564 0.550973

84 84 240
1.14061044366E-02 1.11759633130E-02 1.03842112415E-02 9.10714698881E-03 7.50500682153E-03
5.82286698596E-03 4.32998554683E-03 3.22430085893E-03 2.56509296772E-03 2.27711940447E-03

5. CHGCAR_dif
unknown system
1.00000000000000
8.359500 0.000000 0.000000
-4.179750 7.239539 0.000000
0.000000 0.000001 23.651000
Pd S
45 1
Direct
0.000701 0.000263 0.649319
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00

Sorry about the upload limit -- it was a php setting which should be increased to 256 MB now.

If you can try again, it would help to have the files to see the problem.

Dear Proff. Graeme,
I am still not having success to load the zipped files. could you please check the limit has been updated.
I found one thing, if I remove the first line saying "unknown system" from the CHGCAR and CHGCAR_sum then do chgdiff.pl , it works !. I was wondering, if the order of doing sum and difference matters ?. I mean, if I want to do charge difference due to adsorption, is this the right way? Chgsum.pl (slab only ) (molecule/atom only) then chgdiff.pl (chargecar of slab with molecule) chargecar_sum ( slab+molecule)

thank you very much
best
Hom

Is this issue still unresolved?