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« on: July 11, 2010, 05:06 »
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!