chgsplit.sh script

nulakani · Post by **nulakani** » Mon Mar 25, 2013 4:53 pm

Dear Sir and Bader users

when I used chgsplit.sh on CHGCAR(=AE0+AE2) it ends with following error....

Input file :: "CHGCAR"
Total spin (file "cf1")
sed: -e expression #1, char 4: unexpected `,'
Magneticzatition (file "cf2") .

what does sed: -e expression #1, char 4: unexpected `,' mean ?.

In cf1 and cf2 files only cf2 contains charge density when i performed bader analysis it shows total core electrons..and these files are as follows..plz tell me whats wrong with me? Thanks in Advance..

cf1
CIF file
1.00000000000000
10.346100 0.000000 0.000000
0.000000 10.346100 0.000000
0.000000 0.000000 20.000000
40 8 1
Direct
0.102203 0.757241 0.440983
0.897797 0.242759 0.440983
0.757241 0.897797 0.559017
0.242759 0.102203 0.559017
0.102203 0.242759 0.440983
0.897797 0.757241 0.440983
0.757241 0.102203 0.559017
0.242759 0.897797 0.559017
0.066108 0.664324 0.387822
0.933892 0.335676 0.387822
0.664324 0.933892 0.612178
0.335676 0.066108 0.612178
0.066108 0.335676 0.387822
0.933892 0.664324 0.387822
0.664324 0.066108 0.612178
0.335676 0.933892 0.612178
0.740987 0.603136 0.438349
0.259013 0.396864 0.438349
0.603136 0.259013 0.561651
0.396864 0.740987 0.561651
0.740987 0.396864 0.438349
0.259013 0.603136 0.438349
0.603136 0.740987 0.561651
0.396864 0.259013 0.561651
0.836005 0.566635 0.387501
0.163995 0.433365 0.387501
0.566635 0.163995 0.612499
0.433365 0.836005 0.612499
0.836005 0.433365 0.387501
0.163995 0.566635 0.387501
0.566635 0.836005 0.612499
0.433365 0.163995 0.612499
0.225399 0.723803 0.470099
0.774601 0.276197 0.470099
0.723803 0.774601 0.529901
0.276197 0.225399 0.529901
0.225399 0.276197 0.470099
0.774601 0.723803 0.470099
0.723803 0.225399 0.529901
0.276197 0.774601 0.529901
0.322977 0.500000 0.464792
0.677023 0.500000 0.464792
0.500000 0.677023 0.535208
0.500000 0.322977 0.535208
0.000000 0.815240 0.470626
0.000000 0.184760 0.470626
0.815240 0.000000 0.529374
0.184760 0.000000 0.529374
0.500000 0.500000 0.500000

108 108 196

<nothing here after>

cf2 :

cf2 contins two times above part and and then charge density ....is there any other way to do this....?