Following this question, I am interested now in plotting the electrostatic potential as calculated with the XTB program.
I found how to set-up the calculation but as a result, I got three files that I don't now how to work with.
After using the water molecule as input, I got the following.
One file with extension cosmo, and with content like this (the information was truncated) (file#1):
$coord_car
!BIOSYM archive 3
coordinates from COSMO calculation
X1 0.00000000000000 0.00000000000000 -0.38936114592126 COSM 1 o O 0.000
X1 0.76298445773092 0.00000000000000 0.19468057296063 COSM 1 h H 0.000
X1 -0.76298445773092 0.00000000000000 0.19468057296063 COSM 1 h H 0.000
end
$segment_information
1 1 0.00000000000000 1.57591099445267 -0.38936114534154 -0.00427604048599 1.15440000000000 -0.00427604048599 0.000
2 1 0.00000000000000 -1.57591099445267 -0.38936114534154 -0.00427604048599 1.15440000000000 -0.00427604048599 0.000
3 1 0.00000000000000 0.00000000000000 -1.96527216096131 -0.00835503339507 1.15440000000000 -0.00835503339507 0.000
4 1 0.90985266971617 0.90985266971617 -1.29921378330708 -0.00590986896571 1.19439000000000 -0.00590986896571 0.000
5 1 -0.90985266971617 0.90985266971617 -1.29921378330708 -0.00590986896571 1.19439000000000 -0.00590986896571 0.000
6 1 0.90985266971617 -0.90985266971617 -1.29921378330708 -0.00590986896571 1.19439000000000 -0.00590986896571 0.000
7 1 -0.90985266971617 -0.90985266971617 -1.29921378330708 -0.00590986896571 1.19439000000000 -0.00590986896571 0.000
8 1 0.58246117666392 0.58246117666392 -1.73285412163484 -0.00756025907295 1.11106000000000 -0.00756025907295 0.000
9 1 -0.58246117666392 0.58246117666392 -1.73285412163484 -0.00756025907295 1.11106000000000 -0.00756025907295 0.000
10 1 0.58246117666392 -0.58246117666392 -1.73285412163484 -0.00756025907295 1.11106000000000 -0.00756025907295 0.000
11 1 -0.58246117666392 -0.58246117666392 -1.73285412163484 -0.00756025907295 1.11106000000000 -0.00756025907295 0.000
12 1 0.58246117666392 1.34349300804394 -0.97182234317255 -0.00582141940573 1.11106000000000 -0.00582141940573 0.000
13 1 -0.58246117666392 1.34349300804394 -0.97182234317255 -0.00582141940573 1.11106000000000 -0.00582141940573 0.000
... ... ... ...
... ... ... ...
133 3 -0.76298444255169 -0.51862162360869 1.47976456641237 0.00547473780238 1.18123000000000 0.00547473780238 0.000
134 3 -0.76298444255169 1.28508395669919 0.71330221215478 0.00283726645472 1.18123000000000 0.00283726645472 0.000
135 3 -0.76298444255169 -1.28508395669919 0.71330221215478 0.00283726645472 1.18123000000000 0.00283726645472 0.000
The other file with dat extension (also truncated) (file#2):
0.0000000000E+00 0.2978039900E+01 -0.7357858600E+00 -0.04276040
0.0000000000E+00 -0.2978039900E+01 -0.7357858600E+00 -0.04276040
0.0000000000E+00 0.0000000000E+00 -0.3713825800E+01 -0.08355033
0.1719372200E+01 0.1719372200E+01 -0.2455158000E+01 -0.05909869
-0.1719372200E+01 0.1719372200E+01 -0.2455158000E+01 -0.05909869
0.1719372200E+01 -0.1719372200E+01 -0.2455158000E+01 -0.05909869
-0.1719372200E+01 -0.1719372200E+01 -0.2455158000E+01 -0.05909869
0.1100692000E+01 0.1100692000E+01 -0.3274619400E+01 -0.07560259
-0.1100692000E+01 0.1100692000E+01 -0.3274619400E+01 -0.07560259
0.1100692000E+01 -0.1100692000E+01 -0.3274619400E+01 -0.07560259
-0.1100692000E+01 -0.1100692000E+01 -0.3274619400E+01 -0.07560259
0.1100692000E+01 0.2538833600E+01 -0.1836477900E+01 -0.05821419
-0.1100692000E+01 0.2538833600E+01 -0.1836477900E+01 -0.05821419
An the last file, has profile added to the input filename, and has just a few numbers like (file#3):
-8.529722818781735E-002 2.24382421000418
-6.879101666201869E-002 4.48764842000836
-5.228480513622003E-002 5.38517810401003
-3.577859361042138E-002 6.28270778801170
-1.927238208462272E-002 0.897529684001672
-2.766170558824065E-003 7.18023747201337
1.374004096697459E-002 5.38517810401003
3.024625249277324E-002 10.7703562080201
4.675246401857190E-002 13.4629452600251
6.325867554437055E-002 4.48764842000836
