[Wannier] reliability for convergence

Wasim Mondal pikuwww.mondal at gmail.com
Wed Nov 6 15:01:16 CET 2013


Dear wannier experts

                I have run one calculation of cubic peroskite  material to
generate the Hamiltonian. After completing the calculation I am not able to
understand my results are reliable or not. Please make some comments what I
have done is correct or wrong.The detailed of the convergence is given
below:

user at shell:~/Material/cubic/final_cal2/subdir_2$ grep SPRD subdir_2.wout
        O_D=     42.9797537 O_OD=      1.9159766 O_TOT=     93.0933356 <--
SPRD
        O_D=     56.8597829 O_OD=      5.6583231 O_TOT=    110.7157112 <--
SPRD
        O_D=      6.0985789 O_OD=      4.4748109 O_TOT=     58.7709950 <--
SPRD
        O_D=      5.2660800 O_OD=      4.5811695 O_TOT=     58.0448547 <--
SPRD
        O_D=      5.0563240 O_OD=      4.5572975 O_TOT=     57.8112268 <--
SPRD
        O_D=      4.9553356 O_OD=      4.5798472 O_TOT=     57.7327880 <--
SPRD
        O_D=      4.8658124 O_OD=      4.5148747 O_TOT=     57.5782923 <--
SPRD
        O_D=      4.7876181 O_OD=      4.4716926 O_TOT=     57.4569159 <--
SPRD
        O_D=      4.7836031 O_OD=      4.5399151 O_TOT=     57.5211234 <--
SPRD
        O_D=      4.4656623 O_OD=      4.4629704 O_TOT=     57.1262379 <--
SPRD
        O_D=      4.1793155 O_OD=      4.6150183 O_TOT=     56.9919390 <--
SPRD
        O_D=      3.6857451 O_OD=      4.6589799 O_TOT=     56.5423303 <--
SPRD
user at shell:~/Material/cubic/final_cal2/subdir_2$ grep CONV subdir_2.wout
 +--------------------------------------------------------------------+<--
CONV
 | Iter  Delta Spread     RMS Gradient      Spread (Ang^2)      Time  |<--
CONV
 +--------------------------------------------------------------------+<--
CONV
      0     0.931E+02     0.0000000000       93.0933355527       0.43  <--
CONV
      1     0.176E+02  ***************      110.7157112167       0.46  <--
CONV
    100    -0.153E-02     2.7516286420       58.7709949994       2.91  <--
CONV
    200    -0.212E-02     2.3972358432       58.0448546806       5.39  <--
CONV
    300    -0.342E-02     6.1861505188       57.8112267821       7.87  <--
CONV
    400    -0.292E-02     1.7626116348       57.7327880169      10.36  <--
CONV
    500    -0.109E-02     4.0748162263       57.5782923243      12.84  <--
CONV
    600    -0.125E-02     2.0883925071       57.4569159120      15.32  <--
CONV
    700    -0.567E-01     7.0512707925       57.5211233808      17.81  <--
CONV
    800    -0.427E-03     1.4032648663       57.1262378986      20.29  <--
CONV
    900    -0.773E-02     3.6088829215       56.9919390298      22.15  <--
CONV
   1000    -0.115E-02     4.6967282749       56.5423302753      23.68  <--
CONV
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