[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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