So difficult in converence

[postnikov]

These days I have performed some calculations, however, I find  it is very difficult in cnverence.

# sc 88 : q =  437.23026 e  Etot = -8185.84984 Ry  dRho =  4.2157E-02  dEtot =  4.9073E-01 Ry
# sc 89 : q =  436.85484 e  Etot = -8186.50393 Ry  dRho =  2.3773E-02  dEtot = -6.5409E-01 Ry
# sc 90 : q =  429.96521 e  Etot = -8162.14441 Ry  dRho =  5.8804E-01  dEtot =  2.4360E+01 Ry
# sc 91 : q =  437.80713 e  Etot = -8184.56567 Ry  dRho =  5.8919E-01  dEtot = -2.2421E+01 Ry
# sc 92 : q =  404.08614 e  Etot = -6921.20963 Ry  dRho =  1.0083E+00  dEtot =  1.2634E+03 Ry
# sc 93 : q =  437.81174 e  Etot = -8184.82462 Ry  dRho =  9.9607E-01  dEtot = -1.2636E+03 Ry
# sc 94 : q =  437.78280 e  Etot = -8184.89583 Ry  dRho =  3.8338E-03  dEtot = -7.1209E-02 Ry
# sc 95 : q =  437.82736 e  Etot = -8184.84136 Ry  dRho =  8.6421E-03  dEtot =  5.4464E-02 Ry
# sc 96 : q =  437.83472 e  Etot = -8184.81085 Ry  dRho =  1.7127E-03  dEtot =  3.0513E-02 Ry
# sc 97 : q =  437.53657 e  Etot = -8185.47103 Ry  dRho =  1.1361E-02  dEtot = -6.6018E-01 Ry
# sc 98 : q =  409.93338 e  Etot = -7476.42366 Ry  dRho =  9.6173E-01  dEtot =  7.0905E+02 Ry
# sc 99 : q =  437.47301 e  Etot = -8185.54072 Ry  dRho =  9.6340E-01  dEtot = -7.0912E+02 Ry
# sc 100 : q =  438.83076 e  Etot = -8174.52365 Ry  dRho =  1.9213E-01  dEtot =  1.1017E+01 Ry
# sc 101 : q =  436.66709 e  Etot = -8186.96554 Ry  dRho =  1.5865E-01  dEtot = -1.2442E+01 Ry
# sc 102 : q =  436.43364 e  Etot = -8187.45217 Ry  dRho =  2.2860E-02  dEtot = -4.8663E-01 Ry
# sc 103 : q =  437.01982 e  Etot = -8185.46523 Ry  dRho =  6.7316E-02  dEtot =  1.9869E+00 Ry
# sc 104 : q =  437.99414 e  Etot = -8182.77423 Ry  dRho =  7.4157E-02  dEtot =  2.6910E+00 Ry
# sc 105 : q =  436.84631 e  Etot = -8186.70025 Ry  dRho =  5.0820E-02  dEtot = -3.9260E+00 Ry
# sc 106 : q =  318.11927 e  Etot = 8315.76459 Ry  dRho =  9.8991E-01  dEtot =  1.6502E+04 Ry
# sc 107 : q =  426.90707 e  Etot = -8068.38509 Ry  dRho =  9.9354E-01  dEtot = -1.6384E+04 Ry
# sc 108 : q =  436.59564 e  Etot = -8187.10286 Ry  dRho =  8.4558E-01  dEtot = -1.1872E+02 Ry
# sc 109 : q =  436.53348 e  Etot = -8187.18787 Ry  dRho =  2.9086E-03  dEtot = -8.5002E-02 Ry
# sc 110 : q =  437.48733 e  Etot = -8185.70553 Ry  dRho =  3.7251E-02  dEtot =  1.4823E+00 Ry
# sc 111 : q =  437.59021 e  Etot = -8185.54293 Ry  dRho =  5.2512E-03  dEtot =  1.6260E-01 Ry
# sc 112 : q =  436.80778 e  Etot = -8186.65615 Ry  dRho =  3.3797E-02  dEtot = -1.1132E+00 Ry
# sc 113 : q =  436.76107 e  Etot = -8186.72979 Ry  dRho =  2.0879E-03  dEtot = -7.3641E-02 Ry
# sc 114 : q =  384.18929 e  Etot = -5893.46350 Ry  dRho =  9.5401E-01  dEtot =  2.2933E+03 Ry
# sc 115 : q =  366.80152 e  Etot = -3744.84523 Ry  dRho =  9.5137E-01  dEtot =  2.1486E+03 Ry
# sc 116 : q =  425.61736 e  Etot = -8061.55994 Ry  dRho =  9.1419E-01  dEtot = -4.3167E+03 Ry
# sc 117 : q =  437.06874 e  Etot = -8186.42720 Ry  dRho =  9.2534E-01  dEtot = -1.2487E+02 Ry
# sc 118 : q =  436.24446 e  Etot = -8187.83583 Ry  dRho =  3.2651E-02  dEtot = -1.4086E+00 Ry
# sc 119 : q =  435.13840 e  Etot = -8191.24912 Ry  dRho =  9.1268E-02  dEtot = -3.4133E+00 Ry
# sc 120 : q =  435.26821 e  Etot = -8189.12214 Ry  dRho =  9.0942E-02  dEtot =  2.1270E+00 Ry
# sc 121 : q =  434.69682 e  Etot = -8189.67424 Ry  dRho =  2.2593E-02  dEtot = -5.5209E-01 Ry
# sc 122 : q =  418.68255 e  Etot = -8037.82281 Ry  dRho =  6.1889E-01  dEtot =  1.5185E+02 Ry
# sc 123 : q =  434.86407 e  Etot = -8189.57910 Ry  dRho =  6.1967E-01  dEtot = -1.5176E+02 Ry
# sc 124 : q =  434.26013 e  Etot = -8189.96613 Ry  dRho =  2.5959E-02  dEtot = -3.8703E-01 Ry
# sc 125 : q =  435.02787 e  Etot = -8189.22946 Ry  dRho =  2.9826E-02  dEtot =  7.3667E-01 Ry
# sc 126 : q =  433.42640 e  Etot = -8191.53768 Ry  dRho =  5.0284E-02  dEtot = -2.3082E+00 Ry
# sc 127 : q =  413.12505 e  Etot = -7789.77203 Ry  dRho =  9.8178E-01  dEtot =  4.0177E+02 Ry
# sc 128 : q =  433.62607 e  Etot = -8190.56634 Ry  dRho =  9.8281E-01  dEtot = -4.0079E+02 Ry
# sc 129 : q =  433.79165 e  Etot = -8190.39632 Ry  dRho =  5.0559E-03  dEtot =  1.7001E-01 Ry
# sc 130 : q =  433.91706 e  Etot = -8190.09525 Ry  dRho =  2.6469E-02  dEtot =  3.0107E-01 Ry
# sc 131 : q =  433.89800 e  Etot = -8190.02361 Ry  dRho =  5.5946E-02  dEtot =  7.1642E-02 Ry
# sc 132 : q =  432.89840 e  Etot = -8191.01124 Ry  dRho =  4.2733E-02  dEtot = -9.8763E-01 Ry
# sc 133 : q =  433.39242 e  Etot = -8190.52698 Ry  dRho =  2.9048E-02  dEtot =  4.8426E-01 Ry
# sc 134 : q =  432.58963 e  Etot = -8191.07533 Ry  dRho =  3.4707E-02  dEtot = -5.4835E-01 Ry
# sc 135 : q =  279.30812 e  Etot = 15233.37635 Ry  dRho =  9.9809E-01  dEtot =  2.3424E+04 Ry
# sc 136 : q =  424.95427 e  Etot = -8050.32136 Ry  dRho =  9.9772E-01  dEtot = -2.3284E+04 Ry
# sc 137 : q =  428.65146 e  Etot = -8189.23454 Ry  dRho =  9.7517E-01  dEtot = -1.3891E+02 Ry
# sc 138 : q =  433.32104 e  Etot = -8190.86025 Ry  dRho =  5.3007E-01  dEtot = -1.6257E+00 Ry
# sc 139 : q =  433.23537 e  Etot = -8191.00468 Ry  dRho =  1.1590E-02  dEtot = -1.4443E-01 Ry
# sc 140 : q =  433.18136 e  Etot = -8191.05688 Ry  dRho =  2.9810E-03  dEtot = -5.2203E-02 Ry
# sc 141 : q =  433.12740 e  Etot = -8191.09943 Ry  dRho =  2.4541E-03  dEtot = -4.2545E-02 Ry
# sc 142 : q =  432.93888 e  Etot = -8191.21315 Ry  dRho =  8.3905E-03  dEtot = -1.1372E-01 Ry
# sc 143 : q =  432.99364 e  Etot = -8190.94571 Ry  dRho =  3.9072E-02  dEtot =  2.6744E-01 Ry
# sc 144 : q =  433.08048 e  Etot = -8061.46207 Ry  dRho =  9.7587E-01  dEtot =  1.2948E+02 Ry
# sc 145 : q =  346.20271 e  Etot =  387.37268 Ry  dRho =  1.0066E+00  dEtot =  8.4488E+03 Ry
# sc 146 : q =  432.73709 e  Etot = -8191.40452 Ry  dRho =  9.9433E-01  dEtot = -8.5788E+03 Ry
# sc 147 : q =  430.56242 e  Etot = -8193.36887 Ry  dRho =  6.7282E-01  dEtot = -1.9643E+00 Ry
# sc 148 : q =  433.36364 e  Etot = -8190.79805 Ry  dRho =  6.7981E-01  dEtot =  2.5708E+00 Ry
# sc 149 : q =  433.79166 e  Etot = -8190.54137 Ry  dRho =  1.8309E-02  dEtot =  2.5668E-01 Ry
# sc 150 : q =  433.44709 e  Etot = -8190.80892 Ry  dRho =  1.3475E-02  dEtot = -2.6755E-01 Ry
# sc 151 : q =  433.25571 e  Etot = -8190.93011 Ry  dRho =  8.6043E-03  dEtot = -1.2119E-01 Ry
# sc 152 : q =  432.05079 e  Etot = -7990.80684 Ry  dRho =  9.9360E-01  dEtot =  2.0012E+02 Ry
# sc 153 : q =  431.73111 e  Etot = -8191.63196 Ry  dRho =  9.9680E-01  dEtot = -2.0083E+02 Ry
# sc 154 : q =  431.33561 e  Etot = -8192.55255 Ry  dRho =  1.2827E-02  dEtot = -9.2060E-01 Ry
# sc 155 : q =  425.92649 e  Etot = -8156.84492 Ry  dRho =  6.9117E-01  dEtot =  3.5708E+01 Ry
# sc 156 : q =  429.15186 e  Etot = -8190.36010 Ry  dRho =  5.7270E-01  dEtot = -3.3515E+01 Ry
# sc 157 : q =  433.89335 e  Etot = -8190.54449 Ry  dRho =  4.5346E-01  dEtot = -1.8439E-01 Ry
# sc 158 : q =  432.74629 e  Etot = -8191.37382 Ry  dRho =  6.0120E-02  dEtot = -8.2933E-01 Ry
# sc 159 : q =  430.94353 e  Etot = -8193.93806 Ry  dRho =  6.3845E-02  dEtot = -2.5642E+00 Ry
# sc 160 : q =  428.16182 e  Etot = -8014.42045 Ry  dRho =  9.9912E-01  dEtot =  1.7952E+02 Ry
# sc 161 : q =  432.61110 e  Etot = -8191.26608 Ry  dRho =  9.9748E-01  dEtot = -1.7685E+02 Ry
# sc 162 : q =  431.51916 e  Etot = -8191.77454 Ry  dRho =  5.8808E-02  dEtot = -5.0846E-01 Ry
# sc 163 : q =  432.86109 e  Etot = -8191.49662 Ry  dRho =  8.0731E-02  dEtot =  2.7791E-01 Ry
# sc 164 : q =  433.41629 e  Etot = -8190.87895 Ry  dRho =  2.2910E-02  dEtot =  6.1767E-01 Ry
# sc 165 : q =  423.65539 e  Etot = -8137.92433 Ry  dRho =  6.9004E-01  dEtot =  5.2955E+01 Ry
# sc 166 : q =  433.30265 e  Etot = -8191.04032 Ry  dRho =  6.8949E-01  dEtot = -5.3116E+01 Ry
# sc 167 : q =  422.25655 e  Etot = -8102.34820 Ry  dRho =  8.1988E-01  dEtot =  8.8692E+01 Ry
# sc 168 : q =  431.97412 e  Etot = -8073.14953 Ry  dRho =  9.6786E-01  dEtot =  2.9199E+01 Ry
# sc 169 : q =  431.89613 e  Etot = -8191.31455 Ry  dRho =  9.6792E-01  dEtot = -1.1817E+02 Ry
# sc 170 : q =  432.30968 e  Etot = -8191.06546 Ry  dRho =  1.8039E-02  dEtot =  2.4909E-01 Ry
# sc 171 : q =  433.26893 e  Etot = -8190.44543 Ry  dRho =  4.2904E-02  dEtot =  6.2003E-01 Ry
# sc 172 : q =  432.93099 e  Etot = -8190.75800 Ry  dRho =  1.4515E-02  dEtot = -3.1257E-01 Ry
# sc 173 : q =  433.18420 e  Etot = -8190.43769 Ry  dRho =  1.9605E-02  dEtot =  3.2031E-01 Ry
# sc 174 : q =  433.29424 e  Etot = -8190.28808 Ry  dRho =  9.9787E-03  dEtot =  1.4961E-01 Ry
# sc 175 : q =  361.87668 e  Etot = -2574.80208 Ry  dRho =  1.0043E+00  dEtot =  5.6155E+03 Ry
# sc 176 : q =  420.20076 e  Etot = -7902.63591 Ry  dRho =  9.9843E-01  dEtot = -5.3278E+03 Ry
# sc 177 : q =  430.43525 e  Etot = -8193.25531 Ry  dRho =  9.9177E-01  dEtot = -2.9062E+02 Ry
# sc 178 : q =  429.42110 e  Etot = -8188.96568 Ry  dRho =  2.1227E-01  dEtot =  4.2896E+00 Ry
# sc 179 : q =  424.62125 e  Etot = -8116.00196 Ry  dRho =  7.3911E-01  dEtot =  7.2964E+01 Ry
# sc 180 : q =  427.42856 e  Etot = -8165.17504 Ry  dRho =  6.4954E-01  dEtot = -4.9173E+01 Ry
# sc 181 : q =  426.13593 e  Etot = -8145.34714 Ry  dRho =  4.7151E-01  dEtot =  1.9828E+01 Ry

How can i complete the converence calculation?

Any advice is appreciate!

[kstokbro]

try to run the calculation with the new version, ATK10.8, it usually converges easier
use default parameters, except for the electronic temperature and k-point sampling.
you may use 1500 Kelvin in electronic temperature, and 6,6,100 in k-point sampling if you periodic boundary conditions in the x,y, directions

[postnikov]

1500 Kelvin in electronic temperature?

So high temperature?

the results are also accurate?

[kstokbro]

yes, the emperature is just a convergence parameter, 1500 K is fine and will give accurate results