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calos818

木虫 (著名写手)

新人菜鸟

应助: 11 (小学生)
金币: 3134.2
散金: 77
红花: 3
帖子: 1200
在线: 730.5小时
虫号: 698507
注册: 2009-02-08
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】反铁磁结构不收敛，如何加快收敛？？

做基态为绝缘体的反铁磁体系的结构优化，发现第二步能量很大，而且到了60步还不收敛，问题在哪，我用ISMEAR=0, SIGMA=0.2（之前取0.01也这样），NSW=100，NEML=80
  N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.200718727714E+04 0.20072E+04 -0.54534E+04  5958 0.229E+03
DAV: 2    0.333991248276E+03 -0.16732E+04 -0.16272E+04  5928 0.706E+02
DAV: 3    0.219607558459E+02 -0.31203E+03 -0.29933E+03  6196 0.294E+02
DAV: 4 -0.411471164746E+01 -0.26075E+02 -0.25336E+02  6916 0.874E+01
DAV: 5 -0.511665812045E+01 -0.10019E+01 -0.99755E+00  8416 0.178E+01 0.382E+01
DAV: 6 -0.396957307498E+01 0.11471E+01 -0.16545E+01  8104 0.557E+01 0.154E+01
DAV: 7 -0.390298531049E+01 0.66588E-01 -0.60877E+00  8272 0.208E+01 0.732E+00
DAV: 8 -0.363824240357E+01 0.26474E+00 -0.16541E+00  8242 0.116E+01 0.483E+00
DAV: 9 -0.336401604290E+01 0.27423E+00 -0.13569E+00  8248 0.100E+01 0.207E+00
DAV:  10 -0.333114659757E+01 0.32869E-01 -0.25735E-01  7250 0.423E+00 0.142E+00
DAV:  11 -0.330751829550E+01 0.23628E-01 -0.11589E-01  9672 0.209E+00 0.822E-01
DAV:  12 -0.330168655904E+01 0.58317E-02 -0.39603E-02  7516 0.177E+00 0.552E-01
DAV:  13 -0.329931731611E+01 0.23692E-02 -0.12612E-02  8728 0.727E-01 0.212E-01
DAV:  14 -0.329920593393E+01 0.11138E-03 -0.41821E-03  7890 0.532E-01 0.122E-01
DAV:  15 -0.329909857546E+01 0.10736E-03 -0.85281E-04  6582 0.258E-01 0.619E-02
DAV:  16 -0.329904020871E+01 0.58367E-04 -0.27171E-04  5208 0.136E-01
1 F= -.32990402E+01 E0= -.32472163E+01  d E =-.329904E+01  mag=    0.0000
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.166653369227E+04 -0.16665E+04 -0.61000E+04  9706 0.384E+02 0.175E+02
DAV: 2 -0.738226048778E+03 0.92831E+03 -0.34827E+03  6044 0.205E+02 0.148E+02
DAV: 3    0.316907401128E+03 0.10551E+04 -0.10384E+03  6752 0.118E+02 0.918E+01
DAV: 4    0.533642425826E+03 0.21674E+03 -0.49649E+02  6536 0.656E+01 0.622E+01
DAV: 5    0.649315962216E+03 0.11567E+03 -0.41382E+02  6096 0.681E+01 0.247E+01
DAV: 6    0.664584863566E+03 0.15269E+02 -0.84308E+01  6044 0.322E+01 0.267E+01
DAV: 7    0.615551503578E+03 -0.49033E+02 -0.17374E+02  7462 0.253E+01 0.477E+01
DAV: 8    0.655466851710E+03 0.39915E+02 -0.13086E+01  6584 0.877E+00 0.427E+01
DAV: 9    0.671055437854E+03 0.15589E+02 -0.27135E+00  8646 0.261E+00 0.371E+01
DAV:  10    0.675791644968E+03 0.47362E+01 -0.54689E+01  7864 0.811E+00 0.122E+01
DAV:  11    0.675599108549E+03 -0.19254E+00 -0.67776E+00  7600 0.473E+00 0.165E+01
DAV:  12    0.680165302898E+03 0.45662E+01 -0.69784E+00  8178 0.641E+00 0.117E+01
DAV:  13    0.677184616325E+03 -0.29807E+01 -0.37854E+00  8050 0.605E+00 0.222E+01
DAV:  14    0.678610050766E+03 0.14254E+01 -0.11626E+00  6434 0.201E+00 0.176E+01
DAV:  15    0.679926912433E+03 0.13169E+01 -0.91222E+00  8160 0.314E+00 0.967E+00
DAV:  16    0.680547750245E+03 0.62084E+00 -0.55994E-01  8634 0.333E+00 0.622E+00
DAV:  17    0.679533028227E+03 -0.10147E+01 -0.62139E-01  7200 0.129E+00 0.132E+01
DAV:  18    0.679461341504E+03 -0.71687E-01 -0.37783E-02  6026 0.474E-01 0.138E+01

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