[Thermo_pw-forum] Restart interrupted run of phonon
BENYAHIA NEZHA
benyahia-nezha at hotmail.fr
Wed Jan 20 12:58:24 CET 2021
________________________________________
De : BENYAHIA NEZHA
Envoyé : vendredi 15 janvier 2021 15:30
À : thermo_pw-forum at lists.quantum-espresso.org
Objet : Restart interrupted run of phonon
Dear thermo-pw users,
I have calculated the phonons of a supercell, everything was ok, it has generated 3 dyn from 4 dyn. However, the calculation stopped at the representation 66 of the dyn4 without any error. I restarted the interrupted run (the recover= .true. was already set in the input of ph.x), it begin the calculation from representation 66, the convergence has been achieved, however athe representation 67 it generate the message saying that the convergence is not achieved. i dont want to restart the calculation from scratch, i want only to do the calculation only for dyn4. is there any command to add to do that. please help me.
Thank you very much in advance for your time.
Sincerely yours
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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