[Thermo_pw-forum] Restart interrupted run of phonon
BENYAHIA NEZHA
BENYAHIA-NEZHA at hotmail.fr
Thu Jan 21 13:49:08 CET 2021
Dear Andea,
Thanks a lot for your response. I have restarted the job before i read your message, with adding the command electron_maxstep=300 in the &electrons namelist, however it gives me the error message as displayed down. i want to reduce the alpha_mix down to 0.2 and recalculate,? is it the right choice? do you have a better suggestion?
thank you in advance.
&inputph
tr2_ph=1.0d-14,
alpha_mix(1)=0.2,
prefix='xx',
fildyn='xx.dyn.xml',
ldisp=.true.
recover = .true.
nq1=4, nq2=4, nq3=1,
/
Atomic displacements:
There are 72 irreducible representations
Representation 1 1 modes -A Done
Representation 2 1 modes -A Done
Representation 3 1 modes -A Done
Representation 4 1 modes -A Done
Representation 5 1 modes -A Done
Representation 6 1 modes -A Done
Representation 7 1 modes -A Done
Representation 8 1 modes -A Done
Representation 9 1 modes -A Done
Representation 10 1 modes -A Done
Representation 11 1 modes -A Done
Representation 12 1 modes -A Done
Representation 13 1 modes -A Done
Representation 14 1 modes -A Done
Representation 15 1 modes -A Done
Representation 16 1 modes -A Done
Representation 17 1 modes -A Done
Representation 18 1 modes -A Done
Representation 19 1 modes -A Done
Representation 20 1 modes -A Done
Representation 21 1 modes -A Done
Representation 22 1 modes -A Done
Representation 23 1 modes -A Done
Representation 24 1 modes -A Done
Representation 25 1 modes -A Done
Representation 26 1 modes -A Done
Representation 27 1 modes -A Done
Representation 28 1 modes -A Done
Representation 29 1 modes -A Done
Representation 30 1 modes -A Done
Representation 31 1 modes -A Done
Representation 32 1 modes -A Done
Representation 33 1 modes -A Done
Representation 34 1 modes -A Done
Representation 35 1 modes -A Done
Representation 36 1 modes -A Done
Representation 37 1 modes -A Done
Representation 38 1 modes -A Done
Representation 39 1 modes -A Done
Representation 40 1 modes -A Done
Representation 41 1 modes -A Done
Representation 42 1 modes -A Done
Representation 43 1 modes -A Done
Representation 44 1 modes -A Done
Representation 45 1 modes -A Done
Representation 46 1 modes -A Done
Representation 47 1 modes -A Done
Representation 48 1 modes -A Done
Representation 49 1 modes -A Done
Representation 50 1 modes -A Done
Representation 51 1 modes -A Done
Representation 52 1 modes -A Done
Representation 53 1 modes -A Done
Representation 54 1 modes -A Done
Representation 55 1 modes -A Done
Representation 56 1 modes -A Done
Representation 57 1 modes -A Done
Representation 58 1 modes -A Done
Representation 59 1 modes -A Done
Representation 60 1 modes -A Done
Representation 61 1 modes -A Done
Representation 62 1 modes -A Done
Representation 63 1 modes -A Done
Representation 64 1 modes -A Done
Representation 65 1 modes -A Done
Representation 66 1 modes -A Done
Representation 67 1 modes -A To be done
Representation 68 1 modes -A To be done
Representation 69 1 modes -A To be done
Representation 70 1 modes -A To be done
Representation 71 1 modes -A To be done
Representation 72 1 modes -A To be done
Compute atoms: 2, 11, 14, 22, 23, 24,
PHONON : 2514.07s CPU 3313.14s WALL ( 1 calls)
Representation # 67 mode # 67
Self-consistent Calculation
iter # 101 total cpu time : 7218.6 secs av.it.: 91.7
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.446E+44
iter # 102 total cpu time : 10873.0 secs av.it.: 92.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.993E+44
iter # 103 total cpu time : 14563.4 secs av.it.: 93.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.260E+45
iter # 104 total cpu time : 18435.3 secs av.it.: 93.6
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.248E+45
iter # 105 total cpu time : 22267.9 secs av.it.: 96.6
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.715E+47
iter # 106 total cpu time : 26204.2 secs av.it.: 96.9
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.945E+47
iter # 107 total cpu time : 30184.7 secs av.it.: 97.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.455E+48
iter # 108 total cpu time : 34141.7 secs av.it.: 98.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.260E+49
iter # 109 total cpu time : 38034.7 secs av.it.: 99.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.752E+49
iter # 110 total cpu time : 42161.7 secs av.it.: 102.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.112E+51
iter # 111 total cpu time : 46253.9 secs av.it.: 102.5
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.394E+50
iter # 112 total cpu time : 50373.5 secs av.it.: 103.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.036E+51
iter # 113 total cpu time : 54495.5 secs av.it.: 104.3
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.464E+52
iter # 114 total cpu time : 58833.1 secs av.it.: 104.9
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.948E+52
iter # 115 total cpu time : 63056.4 secs av.it.: 107.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.358E+54
iter # 116 total cpu time : 67321.6 secs av.it.: 107.4
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.357E+53
iter # 117 total cpu time : 71604.7 secs av.it.: 108.4
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.022E+54
iter # 118 total cpu time : 76010.2 secs av.it.: 109.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.062E+55
iter # 119 total cpu time : 80363.5 secs av.it.: 110.4
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.823E+55
iter # 120 total cpu time : 84790.0 secs av.it.: 112.3
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.477E+57
iter # 121 total cpu time : 89342.4 secs av.it.: 112.4
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.910E+56
iter # 122 total cpu time : 93910.0 secs av.it.: 114.4
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.367E+58
iter # 123 total cpu time : 98406.7 secs av.it.: 115.4
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 9.673E+58
iter # 124 total cpu time :103039.1 secs av.it.: 116.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.845E+59
iter # 125 total cpu time :107761.3 secs av.it.: 117.4
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.521E+60
iter # 126 total cpu time :112413.9 secs av.it.: 117.6
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.099E+59
iter # 127 total cpu time :117147.9 secs av.it.: 119.9
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.728E+61
iter # 128 total cpu time :121866.1 secs av.it.: 120.6
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.601E+62
iter # 129 total cpu time :126640.6 secs av.it.: 121.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.248E+62
iter # 130 total cpu time :131416.0 secs av.it.: 122.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.582E+63
iter # 131 total cpu time :136191.3 secs av.it.: 122.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.043E+63
iter # 132 total cpu time :141215.5 secs av.it.: 125.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.612E+65
iter # 133 total cpu time :146114.4 secs av.it.: 126.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.102E+65
iter # 134 total cpu time :151203.3 secs av.it.: 126.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.859E+65
iter # 135 total cpu time :156301.5 secs av.it.: 127.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.686E+66
iter # 136 total cpu time :161433.2 secs av.it.: 127.5
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.612E+66
iter # 137 total cpu time :166785.8 secs av.it.: 130.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.848E+68
iter # 138 total cpu time :172003.6 secs av.it.: 130.9
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.224E+68
iter # 139 total cpu time :177116.9 secs av.it.: 131.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.276E+68
iter # 140 total cpu time :182331.8 secs av.it.: 132.4
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.012E+69
iter # 141 total cpu time :187526.6 secs av.it.: 132.9
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.208E+69
kpoint 4 ibnd 109 solve_linter: root not converged 1.905E-02
iter # 142 total cpu time :192771.0 secs av.it.: 135.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.837E+71
kpoint 4 ibnd 109 solve_linter: root not converged 1.740E-02
iter # 143 total cpu time :198069.5 secs av.it.: 136.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.128E+71
kpoint 4 ibnd 109 solve_linter: root not converged 4.387E-02
iter # 144 total cpu time :203504.5 secs av.it.: 136.5
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.253E+72
kpoint 4 ibnd 109 solve_linter: root not converged 7.523E-02
iter # 145 total cpu time :208922.3 secs av.it.: 137.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.071E+72
kpoint 4 ibnd 109 solve_linter: root not converged 1.290E-01
iter # 146 total cpu time :214365.4 secs av.it.: 138.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.777E+72
kpoint 4 ibnd 109 solve_linter: root not converged 3.450E-02
kpoint 8 ibnd 109 solve_linter: root not converged 8.246E-03
kpoint 9 ibnd 109 solve_linter: root not converged 7.515E-03
iter # 147 total cpu time :219896.1 secs av.it.: 140.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.617E+74
kpoint 4 ibnd 109 solve_linter: root not converged 3.659E-02
kpoint 8 ibnd 109 solve_linter: root not converged 1.055E-02
kpoint 9 ibnd 109 solve_linter: root not converged 9.981E-03
iter # 148 total cpu time :225512.4 secs av.it.: 140.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.978E+74
kpoint 4 ibnd 109 solve_linter: root not converged 8.218E-02
kpoint 8 ibnd 109 solve_linter: root not converged 1.859E-02
kpoint 9 ibnd 109 solve_linter: root not converged 2.085E-02
iter # 149 total cpu time :231112.7 secs av.it.: 141.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.607E+75
kpoint 4 ibnd 109 solve_linter: root not converged 1.497E-01
kpoint 8 ibnd 109 solve_linter: root not converged 4.223E-02
kpoint 9 ibnd 109 solve_linter: root not converged 3.510E-02
iter # 150 total cpu time :236712.7 secs av.it.: 142.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.724E+75
kpoint 4 ibnd 109 solve_linter: root not converged 2.654E-01
kpoint 8 ibnd 109 solve_linter: root not converged 6.674E-02
kpoint 9 ibnd 109 solve_linter: root not converged 6.327E-02
iter # 151 total cpu time :242184.8 secs av.it.: 142.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.064E+76
kpoint 4 ibnd 109 solve_linter: root not converged 2.447E-02
kpoint 8 ibnd 109 solve_linter: root not converged 1.681E-02
kpoint 9 ibnd 109 solve_linter: root not converged 1.701E-02
iter # 152 total cpu time :247819.1 secs av.it.: 144.4
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.927E+77
kpoint 4 ibnd 109 solve_linter: root not converged 1.675E-02
kpoint 8 ibnd 109 solve_linter: root not converged 1.969E-02
kpoint 9 ibnd 109 solve_linter: root not converged 2.054E-02
iter # 153 total cpu time :253530.4 secs av.it.: 144.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.907E+77
kpoint 4 ibnd 109 solve_linter: root not converged 6.325E-02
kpoint 7 ibnd 109 solve_linter: root not converged 1.415E-02
kpoint 8 ibnd 109 solve_linter: root not converged 4.703E-02
kpoint 9 ibnd 109 solve_linter: root not converged 4.237E-02
kpoint 11 ibnd 109 solve_linter: root not converged 1.570E-02
iter # 154 total cpu time :259189.4 secs av.it.: 146.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.114E+78
kpoint 4 ibnd 109 solve_linter: root not converged 7.025E-03
kpoint 7 ibnd 109 solve_linter: root not converged 1.120E-02
kpoint 8 ibnd 109 solve_linter: root not converged 7.107E-03
kpoint 9 ibnd 109 solve_linter: root not converged 6.488E-03
kpoint 10 ibnd 109 solve_linter: root not converged 3.468E-02
kpoint 11 ibnd 109 solve_linter: root not converged 6.868E-03
iter # 155 total cpu time :264908.8 secs av.it.: 146.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.123E+79
kpoint 4 ibnd 109 solve_linter: root not converged 1.333E-02
kpoint 7 ibnd 109 solve_linter: root not converged 1.537E-02
kpoint 8 ibnd 109 solve_linter: root not converged 4.084E-03
kpoint 9 ibnd 109 solve_linter: root not converged 1.383E-02
kpoint 10 ibnd 109 solve_linter: root not converged 2.053E-02
kpoint 11 ibnd 109 solve_linter: root not converged 1.729E-02
iter # 156 total cpu time :270668.7 secs av.it.: 147.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.367E+79
kpoint 4 ibnd 109 solve_linter: root not converged 7.741E-03
kpoint 7 ibnd 109 solve_linter: root not converged 4.315E-02
kpoint 8 ibnd 109 solve_linter: root not converged 1.273E-02
kpoint 9 ibnd 109 solve_linter: root not converged 1.286E-02
kpoint 10 ibnd 109 solve_linter: root not converged 5.453E-02
kpoint 11 ibnd 109 solve_linter: root not converged 3.988E-02
iter # 157 total cpu time :276391.1 secs av.it.: 148.2
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.609E+80
kpoint 4 ibnd 109 solve_linter: root not converged 1.778E-01
kpoint 7 ibnd 109 solve_linter: root not converged 8.867E-02
kpoint 8 ibnd 109 solve_linter: root not converged 1.442E-02
kpoint 9 ibnd 109 solve_linter: root not converged 1.341E-02
kpoint 10 ibnd 109 solve_linter: root not converged 6.295E-02
kpoint 11 ibnd 109 solve_linter: root not converged 4.568E-02
iter # 158 total cpu time :282093.1 secs av.it.: 148.7
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.949E+80
kpoint 4 ibnd 109 solve_linter: root not converged 1.723E-02
kpoint 7 ibnd 109 solve_linter: root not converged 6.787E-03
kpoint 8 ibnd 109 solve_linter: root not converged 2.638E-02
kpoint 9 ibnd 109 solve_linter: root not converged 1.980E-02
kpoint 10 ibnd 109 solve_linter: root not converged 1.478E-02
kpoint 11 ibnd 109 solve_linter: root not converged 1.865E-01
iter # 159 total cpu time :287762.1 secs av.it.: 150.5
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.442E+82
kpoint 4 ibnd 109 solve_linter: root not converged 2.158E-02
kpoint 7 ibnd 109 solve_linter: root not converged 1.017E-02
kpoint 8 ibnd 109 solve_linter: root not converged 5.416E-03
kpoint 9 ibnd 109 solve_linter: root not converged 4.288E-03
kpoint 10 ibnd 109 solve_linter: root not converged 1.563E-02
kpoint 11 ibnd 109 solve_linter: root not converged 7.504E-03
iter # 160 total cpu time :293583.3 secs av.it.: 151.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.046E+82
kpoint 4 ibnd 109 solve_linter: root not converged 8.076E-03
kpoint 6 ibnd 109 solve_linter: root not converged 1.771E-02
kpoint 7 ibnd 109 solve_linter: root not converged 4.937E-03
kpoint 8 ibnd 109 solve_linter: root not converged 8.780E-03
kpoint 9 ibnd 109 solve_linter: root not converged 9.329E-03
kpoint 10 ibnd 109 solve_linter: root not converged 7.566E-03
kpoint 11 ibnd 109 solve_linter: root not converged 1.615E-02
iter # 161 total cpu time :299486.9 secs av.it.: 152.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.204E+83
kpoint 4 ibnd 109 solve_linter: root not converged 1.862E-02
kpoint 7 ibnd 109 solve_linter: root not converged 9.068E-03
kpoint 8 ibnd 109 solve_linter: root not converged 8.390E-03
kpoint 9 ibnd 109 solve_linter: root not converged 6.518E-03
kpoint 10 ibnd 109 solve_linter: root not converged 1.141E-02
kpoint 11 ibnd 109 solve_linter: root not converged 7.742E-03
iter # 162 total cpu time :305292.5 secs av.it.: 152.7
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.866E+83
kpoint 4 ibnd 109 solve_linter: root not converged 1.222E-02
kpoint 6 ibnd 109 solve_linter: root not converged 2.493E-02
kpoint 7 ibnd 109 solve_linter: root not converged 2.520E-02
kpoint 8 ibnd 109 solve_linter: root not converged 6.274E-03
kpoint 9 ibnd 109 solve_linter: root not converged 8.915E-03
kpoint 10 ibnd 109 solve_linter: root not converged 1.094E-02
kpoint 11 ibnd 109 solve_linter: root not converged 8.225E-03
iter # 163 total cpu time :311153.6 secs av.it.: 152.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.161E+83
kpoint 2 ibnd 109 solve_linter: root not converged 1.898E-02
kpoint 4 ibnd 109 solve_linter: root not converged 6.594E-03
kpoint 6 ibnd 109 solve_linter: root not converged 6.303E-03
kpoint 7 ibnd 109 solve_linter: root not converged 1.679E-01
kpoint 8 ibnd 109 solve_linter: root not converged 4.031E-03
kpoint 9 ibnd 109 solve_linter: root not converged 5.303E-02
kpoint 10 ibnd 109 solve_linter: root not converged 1.639E-01
kpoint 11 ibnd 109 solve_linter: root not converged 1.119E-02
iter # 164 total cpu time :317112.6 secs av.it.: 155.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.971E+85
kpoint 1 ibnd 109 solve_linter: root not converged 1.195E-02
kpoint 2 ibnd 109 solve_linter: root not converged 7.089E-03
kpoint 3 ibnd 109 solve_linter: root not converged 1.068E-02
kpoint 4 ibnd 109 solve_linter: root not converged 8.202E-03
kpoint 6 ibnd 109 solve_linter: root not converged 9.070E-03
kpoint 7 ibnd 109 solve_linter: root not converged 6.405E-03
kpoint 8 ibnd 109 solve_linter: root not converged 4.984E-03
kpoint 9 ibnd 109 solve_linter: root not converged 6.227E-03
kpoint 10 ibnd 109 solve_linter: root not converged 7.128E-03
kpoint 11 ibnd 109 solve_linter: root not converged 5.995E-03
iter # 165 total cpu time :323107.7 secs av.it.: 155.5
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.290E+85
kpoint 1 ibnd 109 solve_linter: root not converged 2.953E-02
kpoint 2 ibnd 109 solve_linter: root not converged 8.013E-03
kpoint 3 ibnd 109 solve_linter: root not converged 6.680E-03
kpoint 4 ibnd 109 solve_linter: root not converged 1.581E-02
kpoint 6 ibnd 109 solve_linter: root not converged 1.049E-02
kpoint 7 ibnd 109 solve_linter: root not converged 9.558E-03
kpoint 8 ibnd 109 solve_linter: root not converged 6.581E-03
kpoint 9 ibnd 109 solve_linter: root not converged 7.428E-03
kpoint 10 ibnd 109 solve_linter: root not converged 1.257E-02
kpoint 11 ibnd 109 solve_linter: root not converged 1.154E-02
iter # 166 total cpu time :329108.2 secs av.it.: 156.3
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.040E+86
kpoint 1 ibnd 109 solve_linter: root not converged 5.580E-03
kpoint 2 ibnd 109 solve_linter: root not converged 8.580E-03
kpoint 3 ibnd 109 solve_linter: root not converged 8.234E-03
kpoint 4 ibnd 109 solve_linter: root not converged 2.899E-02
kpoint 6 ibnd 109 solve_linter: root not converged 3.934E-02
kpoint 7 ibnd 109 solve_linter: root not converged 6.944E-03
kpoint 8 ibnd 109 solve_linter: root not converged 1.359E-02
kpoint 9 ibnd 109 solve_linter: root not converged 7.625E-03
kpoint 10 ibnd 109 solve_linter: root not converged 1.626E-02
kpoint 11 ibnd 109 solve_linter: root not converged 5.719E-03
iter # 167 total cpu time :335118.1 secs av.it.: 157.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.881E+86
kpoint 1 ibnd 109 solve_linter: root not converged 8.985E-03
kpoint 2 ibnd 109 solve_linter: root not converged 1.260E-02
kpoint 3 ibnd 109 solve_linter: root not converged 8.091E-03
kpoint 4 ibnd 109 solve_linter: root not converged 8.043E-02
kpoint 6 ibnd 109 solve_linter: root not converged 4.330E-02
kpoint 7 ibnd 109 solve_linter: root not converged 5.885E-03
kpoint 8 ibnd 109 solve_linter: root not converged 8.782E-03
kpoint 9 ibnd 109 solve_linter: root not converged 9.245E-03
kpoint 10 ibnd 109 solve_linter: root not converged 5.465E-03
kpoint 11 ibnd 109 solve_linter: root not converged 4.915E-03
iter # 168 total cpu time :341175.3 secs av.it.: 157.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.974E+86
kpoint 1 ibnd 109 solve_linter: root not converged 9.898E-02
kpoint 2 ibnd 109 solve_linter: root not converged 6.636E-03
kpoint 3 ibnd 109 solve_linter: root not converged 6.514E-02
kpoint 4 ibnd 109 solve_linter: root not converged 5.706E-03
kpoint 6 ibnd 109 solve_linter: root not converged 1.898E-02
kpoint 7 ibnd 109 solve_linter: root not converged 1.258E-02
kpoint 8 ibnd 109 solve_linter: root not converged 8.014E-02
kpoint 9 ibnd 109 solve_linter: root not converged 6.637E-02
kpoint 10 ibnd 109 solve_linter: root not converged 1.830E-02
kpoint 11 ibnd 109 solve_linter: root not converged 2.043E-02
kpoint 12 ibnd 109 solve_linter: root not converged 2.112E-02
iter # 169 total cpu time :347462.1 secs av.it.: 159.9
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.141E+88
kpoint 1 ibnd 109 solve_linter: root not converged 1.220E-01
kpoint 2 ibnd 109 solve_linter: root not converged 9.972E-03
kpoint 3 ibnd 109 solve_linter: root not converged 5.495E-02
kpoint 4 ibnd 109 solve_linter: root not converged 7.824E-03
kpoint 6 ibnd 109 solve_linter: root not converged 2.492E-02
kpoint 7 ibnd 109 solve_linter: root not converged 4.434E-03
kpoint 8 ibnd 109 solve_linter: root not converged 6.343E-02
kpoint 9 ibnd 109 solve_linter: root not converged 7.024E-02
kpoint 10 ibnd 109 solve_linter: root not converged 4.566E-03
kpoint 11 ibnd 109 solve_linter: root not converged 1.897E-02
kpoint 12 ibnd 109 solve_linter: root not converged 2.848E-02
iter # 170 total cpu time :353656.9 secs av.it.: 160.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.352E+88
kpoint 1 ibnd 109 solve_linter: root not converged 2.235E-01
kpoint 2 ibnd 109 solve_linter: root not converged 1.560E-02
kpoint 3 ibnd 109 solve_linter: root not converged 1.358E-02
kpoint 4 ibnd 109 solve_linter: root not converged 6.809E-03
kpoint 6 ibnd 109 solve_linter: root not converged 8.070E-03
kpoint 7 ibnd 109 solve_linter: root not converged 9.867E-03
kpoint 8 ibnd 109 solve_linter: root not converged 2.246E-02
kpoint 9 ibnd 109 solve_linter: root not converged 8.368E-03
kpoint 10 ibnd 109 solve_linter: root not converged 9.817E-03
kpoint 11 ibnd 109 solve_linter: root not converged 5.536E-02
kpoint 12 ibnd 109 solve_linter: root not converged 5.435E-02
iter # 171 total cpu time :359716.0 secs av.it.: 160.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.490E+89
kpoint 1 ibnd 109 solve_linter: root not converged 7.043E-03
kpoint 2 ibnd 109 solve_linter: root not converged 1.630E-02
kpoint 3 ibnd 109 solve_linter: root not converged 7.526E-03
kpoint 4 ibnd 109 solve_linter: root not converged 7.541E-03
kpoint 6 ibnd 109 solve_linter: root not converged 9.282E-03
kpoint 7 ibnd 109 solve_linter: root not converged 1.220E-02
kpoint 8 ibnd 109 solve_linter: root not converged 1.612E-02
kpoint 9 ibnd 109 solve_linter: root not converged 1.181E-02
kpoint 10 ibnd 109 solve_linter: root not converged 1.183E-02
kpoint 11 ibnd 109 solve_linter: root not converged 6.823E-02
kpoint 12 ibnd 109 solve_linter: root not converged 4.986E-03
iter # 172 total cpu time :365893.6 secs av.it.: 161.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.497E+89
kpoint 1 ibnd 109 solve_linter: root not converged 1.038E-02
kpoint 2 ibnd 109 solve_linter: root not converged 7.111E-03
kpoint 3 ibnd 109 solve_linter: root not converged 1.335E-02
kpoint 4 ibnd 109 solve_linter: root not converged 1.113E-02
kpoint 6 ibnd 109 solve_linter: root not converged 1.275E-02
kpoint 7 ibnd 109 solve_linter: root not converged 1.374E-02
kpoint 8 ibnd 109 solve_linter: root not converged 5.154E-03
kpoint 9 ibnd 109 solve_linter: root not converged 5.402E-03
kpoint 10 ibnd 109 solve_linter: root not converged 1.641E-02
kpoint 11 ibnd 109 solve_linter: root not converged 8.575E-02
kpoint 12 ibnd 109 solve_linter: root not converged 6.011E-03
iter # 173 total cpu time :372077.2 secs av.it.: 161.1
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.867E+89
kpoint 1 ibnd 109 solve_linter: root not converged 8.645E-03
kpoint 2 ibnd 109 solve_linter: root not converged 4.079E-02
kpoint 3 ibnd 109 solve_linter: root not converged 5.165E-03
kpoint 4 ibnd 109 solve_linter: root not converged 1.349E-02
kpoint 6 ibnd 109 solve_linter: root not converged 7.602E-03
kpoint 7 ibnd 109 solve_linter: root not converged 1.128E-02
kpoint 8 ibnd 109 solve_linter: root not converged 4.338E-03
kpoint 9 ibnd 109 solve_linter: root not converged 4.187E-03
kpoint 10 ibnd 109 solve_linter: root not converged 1.110E-02
kpoint 11 ibnd 109 solve_linter: root not converged 9.783E-03
kpoint 12 ibnd 109 solve_linter: root not converged 5.470E-02
iter # 174 total cpu time :378514.1 secs av.it.: 163.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.699E+91
kpoint 1 ibnd 109 solve_linter: root not converged 9.520E-03
kpoint 2 ibnd 109 solve_linter: root not converged 2.027E-02
kpoint 3 ibnd 109 solve_linter: root not converged 6.514E-03
kpoint 4 ibnd 109 solve_linter: root not converged 5.391E-03
kpoint 6 ibnd 109 solve_linter: root not converged 1.279E-02
kpoint 7 ibnd 109 solve_linter: root not converged 1.195E-02
kpoint 8 ibnd 109 solve_linter: root not converged 6.120E-03
kpoint 9 ibnd 109 solve_linter: root not converged 6.917E-03
kpoint 10 ibnd 109 solve_linter: root not converged 1.289E-02
kpoint 11 ibnd 109 solve_linter: root not converged 9.170E-03
kpoint 12 ibnd 109 solve_linter: root not converged 6.664E-02
iter # 175 total cpu time :384791.2 secs av.it.: 164.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.368E+91
kpoint 1 ibnd 109 solve_linter: root not converged 9.091E-03
kpoint 2 ibnd 109 solve_linter: root not converged 1.165E-01
kpoint 3 ibnd 109 solve_linter: root not converged 8.993E-03
kpoint 4 ibnd 109 solve_linter: root not converged 1.013E-02
kpoint 6 ibnd 109 solve_linter: root not converged 9.971E-03
kpoint 7 ibnd 109 solve_linter: root not converged 7.789E-03
kpoint 8 ibnd 109 solve_linter: root not converged 8.630E-03
kpoint 9 ibnd 109 solve_linter: root not converged 9.803E-03
kpoint 10 ibnd 109 solve_linter: root not converged 7.496E-03
kpoint 11 ibnd 109 solve_linter: root not converged 5.196E-03
kpoint 12 ibnd 109 solve_linter: root not converged 4.072E-03
iter # 176 total cpu time :391155.7 secs av.it.: 164.8
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.959E+92
kpoint 1 ibnd 109 solve_linter: root not converged 1.461E-02
kpoint 2 ibnd 109 solve_linter: root not converged 7.233E-03
kpoint 3 ibnd 109 solve_linter: root not converged 1.510E-02
kpoint 4 ibnd 109 solve_linter: root not converged 1.652E-02
kpoint 6 ibnd 109 solve_linter: root not converged 7.127E-03
kpoint 7 ibnd 109 solve_linter: root not converged 1.175E-02
kpoint 8 ibnd 109 solve_linter: root not converged 1.692E-02
kpoint 9 ibnd 109 solve_linter: root not converged 1.347E-02
kpoint 10 ibnd 109 solve_linter: root not converged 7.957E-03
kpoint 11 ibnd 109 solve_linter: root not converged 6.155E-03
kpoint 12 ibnd 109 solve_linter: root not converged 5.298E-03
iter # 177 total cpu time :397545.6 secs av.it.: 165.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.966E+92
kpoint 1 ibnd 109 solve_linter: root not converged 5.036E-03
kpoint 2 ibnd 109 solve_linter: root not converged 5.127E-03
kpoint 3 ibnd 109 solve_linter: root not converged 9.295E-03
kpoint 4 ibnd 109 solve_linter: root not converged 2.490E-02
kpoint 6 ibnd 109 solve_linter: root not converged 1.461E-02
kpoint 7 ibnd 109 solve_linter: root not converged 1.985E-02
kpoint 8 ibnd 109 solve_linter: root not converged 2.786E-02
kpoint 9 ibnd 109 solve_linter: root not converged 2.112E-02
kpoint 10 ibnd 109 solve_linter: root not converged 2.103E-02
kpoint 11 ibnd 109 solve_linter: root not converged 3.870E-03
kpoint 12 ibnd 109 solve_linter: root not converged 1.058E-02
iter # 178 total cpu time :403882.7 secs av.it.: 165.7
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.625E+93
kpoint 1 ibnd 109 solve_linter: root not converged 1.107E-02
kpoint 2 ibnd 109 solve_linter: root not converged 9.615E-03
kpoint 3 ibnd 109 solve_linter: root not converged 9.300E-03
kpoint 4 ibnd 109 solve_linter: root not converged 4.255E-03
kpoint 6 ibnd 109 solve_linter: root not converged 4.321E-02
kpoint 7 ibnd 109 solve_linter: root not converged 6.247E-03
kpoint 8 ibnd 109 solve_linter: root not converged 5.644E-03
kpoint 9 ibnd 109 solve_linter: root not converged 6.302E-03
kpoint 10 ibnd 109 solve_linter: root not converged 6.779E-03
kpoint 11 ibnd 109 solve_linter: root not converged 6.536E-03
kpoint 12 ibnd 109 solve_linter: root not converged 3.356E-02
iter # 179 total cpu time :410212.4 secs av.it.: 167.9
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 9.204E+94
kpoint 1 ibnd 109 solve_linter: root not converged 1.460E-02
kpoint 2 ibnd 109 solve_linter: root not converged 1.182E-02
kpoint 3 ibnd 109 solve_linter: root not converged 9.103E-03
kpoint 4 ibnd 109 solve_linter: root not converged 4.966E-03
kpoint 6 ibnd 109 solve_linter: root not converged 3.367E-02
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