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nebmake.pl making POSCAR problem

Posted: Wed Dec 02, 2009 9:55 pm
by neb_user
for whatever it's worth-- if you run nebmake.pl on the files I attached, you will end up with POSCAR files where the third lattice vector has no space between its second coordinate and third coordinate (so line 5 of POSCAR looks like this: 0.0000000000000000 0.0000000000000000-23.9190000000000005 when it should look like this: 0.0000000000000000 0.0000000000000000 -23.9190000000000005). I suppose it is an issue coming from using negative numbers in the lattice vectors

Re: nebmake.pl making POSCAR problem

Posted: Thu Dec 03, 2009 5:12 am
by dano
Thanks for bringing that to light, I just added an additional character to the print statement so it should now handle 3 characters before the decimal before running together. This should pretty robustly cover all standard box sizes and shapes.