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zhuguomin1

铜虫 (小有名气)

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注册: 2010-03-12

[交流] 【求助】计算再次出错？？呵呵已有1人参与

出现如下错误。。。
。。，，
。。。。
atom  70 type  2 force =    0.00033806 0.00323379 0.00014428
   atom  71 type  2 force = -0.01444720 0.03012087 -0.00011608
   atom  72 type  2 force =    0.00035021 0.00196818 -0.00006076
   atom  73 type  2 force = -0.00959897 0.00869531 0.00038585
   atom  74 type  2 force = -0.01148262 0.01397877 -0.00022810
   atom  75 type  2 force = -0.00169580 0.00126951 -0.00003254
   atom  76 type  2 force =    0.00980448 0.00738290 -0.00014931
   atom  77 type  2 force =    0.01186062 0.01618979 0.00004028
   atom  78 type  2 force = -0.00332527 0.00335711 -0.00005026
   atom  79 type  2 force = -0.00852099 0.01194759 0.00067204
   atom  80 type  2 force = -0.00239391 0.00014129 -0.00007679
   atom  81 type  2 force =    0.00464559 0.00066716 0.00009748
   atom  82 type  2 force =    0.00112757 -0.00228155 -0.00003924
   atom  83 type  2 force = -0.00344628 -0.00318156 -0.00082913

   Total force =    0.124455    Total SCF correction =    0.001290

   number of scf cycles =  11
   number of bfgs steps = 1

   energy old          = -2559.0216574353 Ry
   energy new          = -2559.0147333372 Ry

   CASE: energy  _new > energy  _old

   new trust radius       =    0.0000405966 bohr

   trust_radius < trust_radius_min

   resetting bfgs history

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from bfgs : error #       1
   bfgs history already reset at previous step
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
Sample Text这是什么意思啊？？？？请指教

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