Use of the swap command:
dft
vectors output mywronglyorderedvectors.movecs
iterations 1000
mult 3
xc pbe0
end
task dft energy
dft
vectors input mywronglyorderedvectors.movecs swap alpha X Y swap beta A B output mycorrectlylyorderedvectors.movecs
iterations 1000
max_ovl
mult 3
xc pbe0
end
task dft energy
No restart needed. You just have to read in the vectors with the wrong ordering from the previous run.
Bert
Quote:Bock788 Jul 3rd 12:12 amI tried using the swap command, and the orbitals did not rearrange accordingly. Can you tell me if I am using the command correctly? First, I established a permanent directory. Then I ran a restart of that calculation, including the swap command. When I viewed the final calculation on ECCE, the orbitals had not moved. What should I do differently? |