Please: Do all the examples from our wien2k-workshop (from
www.wien2k.at) first ! Learn how to run WIEN2k properly on small examples.
I guess you do all wrong. A wrong command (even one soingle letter) can
spoil the calculations.
a) If your compound is metallic, it is very doubtful that a
You either typed the command in wrong, or did something else wrong, the "-f
1" does not belong. In addition, "-NI" should not be used when you change
mode (e.g. GGA to HF). It may be that your calculation has converged, but
due to incorrect options you have told it to converge to "zero" energy
If you want our help we need to have details about your system.
Then we can advice you concerning the best strategy.
Best Regards
Xavier
Le 21/11/2019 à 18:02, djamel slamnia a écrit :
thanks a lot Mr XAVIER for
i'm traying hard to do option 2.a minimisation position with hybrid
As Xavier said, you cannot optimize positions (MSR1a/MSEC3a/Port) with a
hybrid. You can only optimize for the simpler GGA's with -orb or -eece,
then use these positions.
On Thu, Nov 21, 2019 at 11:04 AM djamel slamnia wrote:
> thanks a lot Mr XAVIER for
> i'm traying hard to do option 2.a
thanks a lot Mr XAVIER for i'm traying hard to do option 2.a minimisation
position with hybrid functionel but the process did not converged after more
than 200 iteration ?? can you Suggests me solutioLe jeudi 21 novembre 2019
à 16:51:45 UTC+1, Xavier Rocquefelte a
écrit :
Hummm
Hummm ... Here are many options ... choose the one you like ;)
1/ You consider the importance to have hybrid functional to properly
describe the atomic structure. If not, optimize using regular DFT and
then estimate the property of interest with hybrid functional using to
optimized structure
so what i have to do now ??? thanks in advance
Le mercredi 20 novembre 2019 à 15:42:59 UTC+1, Tran, Fabien
a écrit :
#yiv2129707634 #yiv2129707634 --P{margin-top:0;margin-bottom:0;}#yiv2129707634
If you are trying to do an optimization of atom positions, then you can not do
it
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