SCF ends in the middle

Asked by edwin on 2020-09-23

I set MaxSCFIterations to 500

The calculations of scf stopped at the 77th and proceeded to the next stage. (like below)

Is this also common in siesta calculation?

or Do I need to lower the MaxSCFIterations ?

Thank you

--------------------------------------------------------------------------------------------------------------------------------------------------------------------
                                                                                  :
                                                                                  :
                                                                                  :
   scf: 68 -85377.569495 -85377.569495 -85377.621592 0.000076 -1.400907 0.002352
   scf: 69 -85377.569495 -85377.569496 -85377.621592 0.000078 -1.400935 0.001637
   scf: 70 -85377.569494 -85377.569494 -85377.621591 0.000062 -1.400978 0.001483
   scf: 71 -85377.569494 -85377.569494 -85377.621591 0.000056 -1.401001 0.001570
   scf: 72 -85377.569494 -85377.569494 -85377.621591 0.000048 -1.401035 0.001397
   scf: 73 -85377.569494 -85377.569494 -85377.621591 0.000051 -1.401056 0.001626
   scf: 74 -85377.569494 -85377.569494 -85377.621591 0.000038 -1.401086 0.001436
   scf: 75 -85377.569494 -85377.569494 -85377.621591 0.000043 -1.401106 0.001369
   scf: 76 -85377.569492 -85377.569492 -85377.621589 0.000041 -1.401129 0.001145
   scf: 77 -85377.569492 -85377.569492 -85377.621589 0.000039 -1.401147 0.000869

SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000391182
max |H_out - H_in| (eV) : 0.0008691717
SCF cycle converged after 77 iterations

Using DM_out to compute the final energy and forces
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 202 369

siesta: E_KS(eV) = -85377.5695

siesta: E_KS - E_eggbox = -85377.5695

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot 0.015567 0.008988 -0.075467
----------------------------------------
   Max 5.390871
   Res 1.638886 sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max 5.390871 constrained

Stress-tensor-Voigt (kbar): -63.09 -63.08 -54.07 -0.01 0.00 0.01
(Free)E + p*V (eV/cell) -85251.3544
Target enthalpy (eV/cell) -85377.6216

mulliken: Atomic and Orbital Populations:

Species: Ga
Atom Qatom Qorb
               4s 4s 4py 4pz 4px 3dxy 3dyz 3dz2
               3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Pdxy
               4Pdyz 4Pdz2 4Pdxz 4Pdx2-y2
   2 13.214 0.683 0.329 0.581 0.633 0.581 1.810 1.821 1.826
              1.821 1.810 0.110 0.103 0.098 0.103 0.110 0.166

              0.151 0.162 0.151 0.166
   7 13.213 0.683 0.330 0.581 0.632 0.581 1.810 1.821 1.826
              1.821 1.810 0.110 0.103 0.098 0.103 0.110 0.166

              0.150 0.162 0.150 0.166
   8 13.213 0.683 0.330 0.581 0.632 0.581 1.810 1.821 1.826
              1.821 1.810 0.110 0.103 0.098 0.103 0.110 0.166

              0.150 0.162 0.150 0.166
  15 13.213 0.683 0.330 0.581 0.632 0.581 1.810 1.821 1.826
              1.821 1.810 0.110 0.103 0.098 0.103 0.110 0.166

              0.150 0.162 0.150 0.166
  16 13.213 0.683 0.330 0.581 0.632 0.581 1.810 1.821 1.826
              1.821 1.810 0.110 0.103 0.098 0.103 0.110 0.166

              0.150 0.162 0.150 0.166
  25 13.213 0.683 0.330 0.581 0.632 0.581 1.810 1.821 1.826
              1.821 1.810 0.110 0.103 0.098 0.103 0.110 0.166

              0.150 0.162 0.150 0.166
  26 13.213 0.683 0.330 0.581 0.632 0.581 1.810 1.821 1.826
              1.821 1.810 0.110 0.103 0.098 0.103 0.110 0.166

              0.150 0.162 0.150 0.166
  27 13.213 0.683 0.330 0.581 0.632 0.581 1.810 1.821 1.826
              1.821 1.810 0.110 0.103 0.098 0.103 0.110 0.166

              0.150 0.162 0.150 0.166
  28 13.213 0.683 0.330 0.581 0.632 0.581 1.810 1.821 1.826
              1.821 1.810 0.110 0.103 0.098 0.103 0.110 0.166

              0.150 0.162 0.150 0.166
  37 13.231 0.617 0.342 0.593 0.624 0.588 1.807 1.807 1.803
              1.808 1.807 0.112 0.112 0.114 0.111 0.112 0.172

              0.182 0.170 0.176 0.172
  38 13.258 0.601 0.352 0.591 0.648 0.589 1.807 1.808 1.802
              1.808 1.807 0.112 0.112 0.115 0.112 0.112 0.170

              0.182 0.186 0.175 0.169
  39 13.481 0.614 0.342 0.663 0.613 0.663 1.798 1.809 1.800
              1.809 1.798 0.117 0.111 0.116 0.111 0.117 0.229

              0.177 0.188 0.177 0.229
  40 13.310 0.635 0.314 0.595 0.614 0.595 1.816 1.832 1.814
              1.832 1.816 0.107 0.097 0.108 0.097 0.107 0.152

              0.204 0.220 0.204 0.152
  45 13.231 0.617 0.342 0.593 0.624 0.588 1.807 1.807 1.803
              1.808 1.807 0.112 0.112 0.114 0.111 0.112 0.172

              0.182 0.170 0.176 0.172
  46 13.258 0.601 0.352 0.591 0.648 0.589 1.807 1.808 1.802
              1.808 1.807 0.112 0.112 0.115 0.112 0.112 0.170

              0.181 0.186 0.175 0.169
  47 13.287 0.618 0.340 0.596 0.634 0.597 1.806 1.806 1.803
              1.806 1.806 0.112 0.113 0.114 0.113 0.112 0.175

              0.193 0.173 0.194 0.175
  48 13.320 0.598 0.354 0.595 0.668 0.596 1.807 1.806 1.800
              1.806 1.807 0.112 0.113 0.116 0.113 0.112 0.171

              0.191 0.193 0.191 0.171
  50 13.307 0.635 0.314 0.596 0.612 0.595 1.816 1.832 1.814
              1.832 1.816 0.107 0.097 0.108 0.097 0.107 0.152

              0.204 0.219 0.204 0.152
  52 13.307 0.635 0.314 0.596 0.612 0.595 1.816 1.832 1.814
              1.832 1.816 0.107 0.097 0.108 0.097 0.107 0.152

              0.204 0.219 0.204 0.152
  61 13.287 0.618 0.340 0.597 0.634 0.596 1.806 1.806 1.803
              1.806 1.806 0.112 0.113 0.114 0.113 0.112 0.175

              0.194 0.173 0.193 0.175
  62 13.320 0.598 0.354 0.596 0.668 0.595 1.807 1.806 1.800
              1.806 1.807 0.112 0.113 0.116 0.113 0.112 0.171

              0.191 0.194 0.191 0.171
  63 13.231 0.617 0.342 0.585 0.624 0.596 1.807 1.809 1.803
              1.807 1.807 0.112 0.111 0.114 0.112 0.112 0.172

              0.173 0.170 0.185 0.172
  64 13.258 0.601 0.352 0.588 0.648 0.593 1.807 1.809 1.802
              1.807 1.807 0.112 0.111 0.115 0.112 0.112 0.169

              0.171 0.186 0.185 0.170
  66 13.307 0.635 0.314 0.595 0.612 0.596 1.816 1.832 1.814
              1.832 1.816 0.107 0.097 0.108 0.097 0.107 0.152

              0.204 0.219 0.204 0.152
  68 13.307 0.635 0.314 0.596 0.612 0.595 1.816 1.832 1.814
              1.832 1.816 0.107 0.097 0.108 0.097 0.107 0.152

              0.204 0.219 0.204 0.152
  77 13.287 0.618 0.340 0.596 0.635 0.596 1.806 1.807 1.803
              1.806 1.806 0.112 0.112 0.114 0.113 0.112 0.175

              0.194 0.173 0.193 0.175
  78 13.320 0.598 0.354 0.596 0.668 0.595 1.807 1.807 1.800
              1.806 1.807 0.112 0.112 0.116 0.113 0.112 0.171

              0.191 0.194 0.191 0.170
  79 13.287 0.618 0.340 0.596 0.635 0.596 1.806 1.807 1.803
              1.807 1.806 0.112 0.113 0.114 0.112 0.112 0.175

              0.193 0.173 0.194 0.175
  80 13.320 0.598 0.354 0.596 0.668 0.596 1.807 1.806 1.800
              1.806 1.807 0.112 0.113 0.116 0.113 0.112 0.171

              0.191 0.194 0.191 0.171
  81 13.287 0.618 0.340 0.597 0.634 0.596 1.806 1.806 1.803
              1.806 1.806 0.112 0.113 0.114 0.113 0.112 0.175

              0.194 0.173 0.193 0.175
  82 13.320 0.598 0.354 0.596 0.668 0.595 1.807 1.806 1.800
              1.806 1.807 0.112 0.113 0.116 0.113 0.112 0.171

              0.191 0.193 0.191 0.171
  83 13.287 0.618 0.340 0.596 0.635 0.596 1.806 1.807 1.803
              1.807 1.806 0.112 0.113 0.114 0.112 0.112 0.175

              0.193 0.173 0.194 0.175
  84 13.320 0.598 0.354 0.595 0.668 0.596 1.807 1.806 1.800
              1.806 1.807 0.112 0.113 0.116 0.113 0.112 0.171

              0.191 0.194 0.191 0.171
  86 13.307 0.635 0.314 0.595 0.612 0.596 1.816 1.832 1.814
              1.832 1.816 0.107 0.097 0.108 0.097 0.107 0.152

              0.204 0.219 0.204 0.152
  88 13.307 0.634 0.315 0.595 0.612 0.595 1.816 1.832 1.814
              1.832 1.816 0.107 0.097 0.108 0.097 0.107 0.152

              0.204 0.219 0.204 0.152
  90 13.307 0.634 0.315 0.596 0.612 0.596 1.816 1.832 1.814
              1.832 1.816 0.107 0.097 0.108 0.097 0.107 0.152

              0.204 0.219 0.204 0.152
  92 13.307 0.635 0.314 0.596 0.612 0.595 1.816 1.832 1.814
              1.832 1.816 0.107 0.097 0.108 0.097 0.107 0.152

              0.204 0.219 0.204 0.152

Species: N
Atom Qatom Qorb
               2s 2s 2py 2pz 2px 2py 2pz 2px
               2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
   3 4.632 0.560 0.582 0.952 0.485 0.952 0.265 0.530 0.265
              0.008 0.006 0.013 0.006 0.008
   4 4.866 0.751 0.501 1.002 0.963 1.002 0.201 0.208 0.201
              0.008 0.007 0.009 0.007 0.008
   9 4.632 0.560 0.582 0.952 0.485 0.952 0.265 0.530 0.265
              0.008 0.006 0.013 0.006 0.008
  10 4.632 0.561 0.582 0.952 0.485 0.952 0.265 0.530 0.265
              0.008 0.006 0.013 0.006 0.008
  11 4.861 0.749 0.503 1.000 0.956 1.001 0.202 0.211 0.201
              0.008 0.007 0.010 0.007 0.008
  12 4.861 0.749 0.503 1.000 0.956 1.001 0.202 0.211 0.201
              0.008 0.007 0.010 0.007 0.008
  17 4.632 0.561 0.582 0.952 0.485 0.952 0.265 0.530 0.265
              0.008 0.006 0.013 0.006 0.008
  18 4.632 0.560 0.582 0.952 0.485 0.952 0.265 0.530 0.265
              0.008 0.006 0.013 0.006 0.008
  19 4.862 0.749 0.503 1.000 0.956 1.001 0.201 0.211 0.201
              0.008 0.007 0.010 0.007 0.008
  20 4.862 0.749 0.503 1.002 0.956 1.000 0.201 0.211 0.202
              0.008 0.007 0.010 0.007 0.008
  29 4.632 0.561 0.582 0.952 0.485 0.952 0.265 0.530 0.265
              0.008 0.006 0.013 0.006 0.008
  30 4.632 0.561 0.582 0.952 0.485 0.952 0.265 0.530 0.265
              0.008 0.006 0.013 0.006 0.008
  31 4.632 0.561 0.582 0.952 0.485 0.952 0.265 0.530 0.265
              0.008 0.006 0.013 0.006 0.008
  32 4.632 0.561 0.582 0.952 0.485 0.952 0.265 0.530 0.265
              0.008 0.006 0.013 0.006 0.008
  33 4.861 0.749 0.503 1.000 0.956 1.001 0.201 0.211 0.201
              0.008 0.007 0.010 0.007 0.008
  34 4.862 0.749 0.503 1.001 0.955 1.001 0.201 0.212 0.201
              0.008 0.007 0.010 0.007 0.008
  35 4.861 0.749 0.503 1.000 0.955 1.000 0.201 0.212 0.201
              0.008 0.007 0.010 0.007 0.008
  36 4.861 0.749 0.503 1.001 0.956 1.000 0.201 0.211 0.202
              0.008 0.007 0.010 0.007 0.008
  41 5.002 0.862 0.448 0.985 1.061 1.026 0.240 0.152 0.203
              0.004 0.004 0.007 0.005 0.004
  42 4.897 0.781 0.484 1.010 1.006 1.009 0.192 0.183 0.193
              0.009 0.006 0.009 0.006 0.009
  43 4.861 0.745 0.501 0.988 0.981 0.988 0.207 0.201 0.207
              0.008 0.007 0.010 0.007 0.008
  44 4.517 0.678 0.566 1.152 0.391 1.152 0.013 0.536 0.013
              0.001 0.002 0.009 0.002 0.001
  53 5.002 0.862 0.448 0.985 1.061 1.026 0.240 0.152 0.203
              0.004 0.004 0.007 0.005 0.004
  54 4.897 0.781 0.484 1.010 1.006 1.009 0.192 0.183 0.193
              0.009 0.006 0.009 0.006 0.009
  55 5.053 0.909 0.429 0.995 1.093 0.986 0.242 0.136 0.245
              0.002 0.003 0.006 0.004 0.002
  56 4.898 0.781 0.484 1.010 1.011 1.010 0.192 0.180 0.192
              0.009 0.006 0.009 0.006 0.009
  57 4.929 0.810 0.470 1.031 0.921 1.034 0.181 0.267 0.180
              0.008 0.005 0.005 0.005 0.008
  58 4.516 0.678 0.566 1.152 0.391 1.152 0.014 0.536 0.014
              0.001 0.002 0.009 0.002 0.001
  59 4.929 0.810 0.470 1.031 0.921 1.034 0.181 0.267 0.180
              0.008 0.005 0.005 0.005 0.008
  60 4.516 0.678 0.566 1.152 0.391 1.152 0.014 0.536 0.014
              0.001 0.002 0.009 0.002 0.001
  69 5.053 0.909 0.429 0.988 1.093 0.993 0.245 0.136 0.243
              0.002 0.004 0.006 0.004 0.002
  70 4.898 0.781 0.484 1.010 1.011 1.010 0.192 0.180 0.192
              0.009 0.006 0.009 0.006 0.009
  71 5.002 0.862 0.448 1.046 1.061 0.965 0.185 0.152 0.258
              0.004 0.005 0.007 0.004 0.005
  72 4.897 0.781 0.484 1.008 1.006 1.011 0.193 0.183 0.192
              0.009 0.006 0.009 0.006 0.009
  73 4.929 0.810 0.470 1.034 0.921 1.032 0.180 0.267 0.181
              0.008 0.005 0.005 0.005 0.008
  74 4.516 0.678 0.566 1.152 0.391 1.152 0.014 0.536 0.014
              0.001 0.002 0.009 0.002 0.001
  75 4.929 0.810 0.470 1.033 0.921 1.032 0.180 0.267 0.181
              0.008 0.005 0.005 0.005 0.008
  76 4.516 0.678 0.566 1.152 0.391 1.152 0.014 0.536 0.014
              0.001 0.002 0.009 0.002 0.001
  93 5.059 0.911 0.427 1.003 1.092 0.997 0.237 0.135 0.239
              0.002 0.004 0.006 0.003 0.002
  94 4.898 0.781 0.484 1.010 1.011 1.010 0.192 0.180 0.192
              0.009 0.006 0.009 0.006 0.009
  95 5.059 0.911 0.427 0.999 1.092 1.001 0.238 0.135 0.238
              0.002 0.003 0.006 0.004 0.002
  96 4.898 0.781 0.484 1.010 1.011 1.010 0.192 0.180 0.192
              0.009 0.006 0.009 0.006 0.009
  97 5.053 0.909 0.429 0.988 1.093 0.993 0.245 0.136 0.243
              0.002 0.004 0.006 0.004 0.002
  98 4.898 0.781 0.484 1.010 1.011 1.010 0.192 0.180 0.192
              0.009 0.006 0.009 0.006 0.009
  99 5.059 0.911 0.428 0.999 1.092 1.002 0.238 0.135 0.237
              0.002 0.003 0.006 0.004 0.002
 100 4.898 0.781 0.484 1.010 1.011 1.010 0.192 0.180 0.192
              0.009 0.006 0.009 0.006 0.009
 101 4.929 0.810 0.470 1.034 0.921 1.032 0.180 0.267 0.181
              0.008 0.005 0.005 0.005 0.008
 102 4.516 0.678 0.566 1.152 0.391 1.152 0.014 0.536 0.014
              0.001 0.002 0.009 0.002 0.001
 103 4.928 0.811 0.470 1.032 0.919 1.032 0.181 0.268 0.181
              0.008 0.005 0.005 0.005 0.008
 104 4.516 0.678 0.566 1.152 0.391 1.152 0.014 0.536 0.014
              0.001 0.002 0.009 0.002 0.001
 105 4.927 0.810 0.470 1.032 0.918 1.032 0.181 0.268 0.181
              0.008 0.005 0.005 0.005 0.008
 106 4.516 0.678 0.566 1.152 0.391 1.152 0.013 0.536 0.013
              0.001 0.002 0.009 0.002 0.001
 107 4.929 0.810 0.470 1.033 0.921 1.032 0.181 0.267 0.181
              0.008 0.005 0.005 0.005 0.008
 108 4.516 0.678 0.566 1.152 0.391 1.152 0.014 0.536 0.014
              0.001 0.002 0.009 0.002 0.001

Species: In
Atom Qatom Qorb
               5s 5s 5py 5pz 5px 5py 5pz 5px
               4dxy 4dyz 4dz2 4dxz 4dx2-y2 5Pdxy 5Pdyz 5Pdz2
               5Pdxz 5Pdx2-y2
  49 2.483 0.461 0.409 0.055 0.116 0.062 0.564 0.472 0.538
              0.061 0.049 0.067 0.048 0.060 -0.082 -0.088 -0.130

             -0.091 -0.088
  51 2.483 0.460 0.409 0.055 0.116 0.062 0.564 0.472 0.538
              0.061 0.049 0.067 0.048 0.060 -0.081 -0.088 -0.131

             -0.091 -0.088
  65 2.484 0.461 0.408 0.066 0.116 0.053 0.545 0.472 0.558
              0.060 0.049 0.067 0.049 0.061 -0.084 -0.089 -0.130

             -0.090 -0.086
  67 2.484 0.461 0.408 0.056 0.116 0.062 0.544 0.472 0.558
              0.060 0.049 0.067 0.049 0.060 -0.090 -0.092 -0.130

             -0.087 -0.080
  85 2.483 0.461 0.409 0.065 0.116 0.052 0.545 0.472 0.558
              0.060 0.049 0.067 0.049 0.061 -0.084 -0.088 -0.130

             -0.090 -0.086
  87 2.544 0.466 0.407 0.060 0.123 0.060 0.564 0.471 0.564
              0.061 0.049 0.068 0.049 0.061 -0.079 -0.087 -0.129

             -0.087 -0.079
  89 2.548 0.467 0.406 0.062 0.123 0.062 0.563 0.472 0.563
              0.061 0.049 0.068 0.049 0.061 -0.078 -0.087 -0.128

             -0.087 -0.078
  91 2.483 0.460 0.409 0.056 0.116 0.062 0.545 0.472 0.558
              0.060 0.049 0.067 0.049 0.060 -0.090 -0.092 -0.131

             -0.087 -0.080

Species: H
Atom Qatom Qorb
               1s 1s 1Ppy 1Ppz 1Ppx
   1 1.183 0.550 0.465 0.053 0.061 0.053
   5 1.183 0.550 0.465 0.053 0.061 0.053
   6 1.183 0.551 0.465 0.053 0.062 0.053
  13 1.183 0.551 0.465 0.053 0.062 0.053
  14 1.183 0.550 0.465 0.053 0.061 0.053
  21 1.183 0.551 0.465 0.053 0.062 0.053
  22 1.183 0.551 0.465 0.053 0.062 0.053
  23 1.183 0.551 0.465 0.053 0.062 0.053
  24 1.183 0.551 0.465 0.053 0.062 0.053
 109 1.254 0.756 0.270 0.075 0.078 0.075
 110 1.254 0.756 0.270 0.075 0.078 0.075
 111 1.254 0.756 0.270 0.075 0.078 0.075
 112 1.254 0.756 0.270 0.075 0.078 0.075
 113 1.254 0.756 0.270 0.075 0.078 0.075
 114 1.254 0.756 0.270 0.075 0.078 0.075
 115 1.254 0.756 0.270 0.075 0.078 0.075
 116 1.254 0.756 0.270 0.075 0.078 0.075
 117 1.254 0.756 0.270 0.075 0.078 0.075

mulliken: Qtot = 793.000

cgvc: WARNING: CG file not found

                     ====================================
                        Begin CG opt. move = 1
                     ====================================

superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 1053 15084 15714

outcell: Unit cell vectors (Ang):
        9.558000 0.000000 0.000000
       -4.779000 8.277471 0.000000
        0.000000 0.000000 42.558000

outcell: Cell vector modules (Ang) : 9.558000 9.558000 42.558000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 120.0000
outcell: Cell volume (Ang**3) : 3367.0215
<dSpData1D:S at geom step 1
  <sparsity:sparsity for geom step 1
    nrows_g=1676 nrows=216 sparsity=.0865 nnzs=243103, refcount: 7>
  <dData1D:(new from dSpData1D) n=243103, refcount: 1>
refcount: 1>
new_DM -- step: 2
Re-using DM from previous geometries...
Number of DMs in history: 1
 DM extrapolation coefficients:
1 1.00000
New DM after history re-use:
<dSpData2D:SpM extrapolated using coords
  <sparsity:sparsity for geom step 1
    nrows_g=1676 nrows=216 sparsity=.0865 nnzs=243103, refcount: 9>
  <dData2D:(temp array for extrapolation) n=243103 m=1, refcount: 1>
refcount: 1>
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 202 369
New grid distribution: 1
           1 1: 50 1: 25 1: 63
           2 1: 50 1: 25 64: 126
           3 1: 50 1: 25 127: 188
           4 1: 50 1: 25 189: 250
           5 1: 50 26: 50 1: 63
           6 1: 50 26: 50 64: 126
           7 1: 50 26: 50 127: 188
           8 1: 50 26: 50 189: 250

InitMesh: MESH = 100 x 100 x 500 = 5000000
InitMesh: (bp) = 50 x 50 x 250 = 625000
InitMesh: Mesh cutoff (required, used) = 375.000 381.487 Ry
ExtMesh (bp) on 0 = 138 x 113 x 147 = 2292318
New grid distribution: 2
           1 1: 50 1: 50 1: 102
           2 1: 50 1: 50 114: 121
           3 1: 50 1: 50 144: 154
           4 1: 50 1: 50 122: 128
           5 1: 50 1: 50 129: 135
           6 1: 50 1: 50 103: 113
           7 1: 50 1: 50 136: 143
           8 1: 50 1: 50 155: 250
New grid distribution: 3
           1 1: 50 1: 50 1: 90
           2 1: 50 1: 50 161: 174
           3 1: 50 1: 50 147: 160
           4 1: 50 1: 50 91: 104
           5 1: 50 1: 50 119: 132
           6 1: 50 1: 50 105: 118
           7 1: 50 1: 50 133: 146
           8 1: 50 1: 50 175: 250
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 138 x 138 x 186 = 3542184
PhiOnMesh: Number of (b)points on node 0 = 255000
PhiOnMesh: nlist on node 0 = 3146518

        iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
   scf: 1 -82357.470597 -84374.860245 -84374.970856 0.390197 -0.900661106.184805
   scf: 2 3506457.785522 1097079.633439 1097079.621399 55.450789-27.357631**********
   scf: 3 -115378.340163 -85328.995125 -85329.085606 55.440609 -3.622844 26.089783
   scf: 4 -85352.304201 -85341.

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
Nick Papior
Solved:
2020-09-24
Last query:
2020-09-24
Last reply:
2020-09-23
Best Nick Papior (nickpapior) said : #1

Please ask yourself what the SCF iterations mean, and why they "suddenly" end.
Also, please read the entry for the MaxSCFIterations, then I think it should all be clear what it means. :)

edwin (yusu) said : #2

Thanks Nick Papior, that solved my question.