QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Roc on January 7, 2009, 02:41
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Dear everyone,
Error happens in ATK caculation, as follows,
Traceback (most recent call last):
File "AumolecularAuscript.py", line 291, in ?
mulliken_population = calculateMullikenPopulation(self_consistent_calculation = scf)
NLTypeError: The population must contain non-negative numbers only.[/b]
that‘s to say, some negetive numbers happen in DOS, the .dat document is that,
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV) DOS (1/eV)
-4.00 0.0001
-3.90 0.0002
-3.80 0.0003
................
3.60 -0.0012
3.70 -0.0012
3.80 -0.0016
3.90 -0.0017
4.00 -0.0016
how to deal with it?
Thanks!
Moderator edit: Changed subject to improve searching
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This one is a bit nasty - I guess it should not be able to happen, but in some way the convergence has gone haywire, but still managed to find a fix point.
You need to improve the quality of your twoprobe calculation by getting a more physical correct convergence.