[Wannier] How to choose the num_iter value
Zafer Kandemir
zaferkandemir35 at gmail.com
Tue Jun 2 17:16:00 CEST 2020
Dear wannier users and developers,
I am a new user in Wannier90 code. I am doing band structure calculation. I
determine the value of dis_num_iter as 1500. I attached input and output
files. I checked "Extraction of optimally-connected subspace" part of the
output file. I saw that the iter=1363 is enough.
>From *.wout file:
+---------------------------------------------------------------------+<--
DIS
| Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<--
DIS
+---------------------------------------------------------------------+<--
DIS
1 16.80890310 15.07175039 1.153E-01 12.70 <--
DIS
....
1359 11.03586374 11.03586374 1.013E-10 1936.89 <--
DIS
1360 11.03586374 11.03586374 1.001E-10 1938.31 <--
DIS
1361 11.03586374 11.03586374 9.895E-11 1939.72 <--
DIS
1362 11.03586374 11.03586374 9.775E-11 1941.14 <--
DIS
1363 11.03586374 11.03586374 9.662E-11 1942.55 <--
DIS
<<< Delta < 1.000E-10 over 3 iterations >>>
<<< Disentanglement convergence criteria satisfied >>>
Final Omega_I 11.03586374 (Ang^2)
+----------------------------------------------------------------------------+
Time to disentangle bands 1933.811 (sec)
done
However, I couldn't decide how to choose "num_iter". What does it mean to
get num_iter to be zero?
Best regards
--
Zafer Kandemir
Postdoctoral Researcher - Theoretical Physicist
Mechanical Engineering Department
Eskisehir Technical University
26555 Tepebasi-ESKISEHIR/TURKEY
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