[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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