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adf:eigenvalueerrorinoutput

*.out提示:Eigenvalues of small (approximate) problem

进行激发态计算的时候,如果在out文件中出现类似于如下内容,也即包含Eigenvalues of small (approximate) problem和collapse basis:

Eigenvalues of small (approximate) problem
 i, eigenvalue(i) in dvdson     1    0.7624127090E-01
 i, eigenvalue(i) in dvdson     2    0.8376327292E-01
 i, eigenvalue(i) in dvdson     3    0.8784522990E-01
 i, eigenvalue(i) in dvdson     4    0.8985226078E-01
 i, eigenvalue(i) in dvdson     5    0.9540845725E-01
 i, eigenvalue(i) in dvdson     6    0.1022070119E+00
 i, eigenvalue(i) in dvdson     7    0.1068307094E+00
 i, eigenvalue(i) in dvdson     8    0.1220086580E+00
 i, eigenvalue(i) in dvdson     9    0.1277426869E+00
 i, eigenvalue(i) in dvdson    10    0.1306806084E+00
 i, eigenvalue(i) in dvdson    11    0.1315191803E+00
 i, eigenvalue(i) in dvdson    12    0.1530012023E+00
 i, eigenvalue(i) in dvdson    13    0.1827816276E+00
Eigenvalues of small (approximate) problem
 i, eigenvalue(i) in dvdson     1    0.7286242963E-01
 i, eigenvalue(i) in dvdson     2    0.7806815771E-01
 i, eigenvalue(i) in dvdson     3    0.8046049042E-01
 i, eigenvalue(i) in dvdson     4    0.8531002365E-01
 i, eigenvalue(i) in dvdson     5    0.9149402861E-01
 i, eigenvalue(i) in dvdson     6    0.9367215793E-01
 i, eigenvalue(i) in dvdson     7    0.9928620685E-01
 i, eigenvalue(i) in dvdson     8    0.1178362202E+00
 i, eigenvalue(i) in dvdson     9    0.1199053582E+00
 i, eigenvalue(i) in dvdson    10    0.1261101572E+00
 i, eigenvalue(i) in dvdson    11    0.1272025749E+00
 i, eigenvalue(i) in dvdson    12    0.1384475393E+00
 i, eigenvalue(i) in dvdson    13    0.1476866423E+00
Eigenvalues of small (approximate) problem
 i, eigenvalue(i) in dvdson     1    0.7270172767E-01
 i, eigenvalue(i) in dvdson     2    0.7782855341E-01
 i, eigenvalue(i) in dvdson     3    0.8034193605E-01
 i, eigenvalue(i) in dvdson     4    0.8507022558E-01
 i, eigenvalue(i) in dvdson     5    0.9124253426E-01
 i, eigenvalue(i) in dvdson     6    0.9338475191E-01
 i, eigenvalue(i) in dvdson     7    0.9845584262E-01
 i, eigenvalue(i) in dvdson     8    0.1175230629E+00
 i, eigenvalue(i) in dvdson     9    0.1197502954E+00
 i, eigenvalue(i) in dvdson    10    0.1258625414E+00
 i, eigenvalue(i) in dvdson    11    0.1268399755E+00
 i, eigenvalue(i) in dvdson    12    0.1358690875E+00
 i, eigenvalue(i) in dvdson    13    0.1382446369E+00
Eigenvalues of small (approximate) problem
 i, eigenvalue(i) in dvdson     1    0.7268363637E-01
 i, eigenvalue(i) in dvdson     2    0.7781653351E-01
 i, eigenvalue(i) in dvdson     3    0.8032753659E-01
 i, eigenvalue(i) in dvdson     4    0.8505476878E-01
 i, eigenvalue(i) in dvdson     5    0.9122845004E-01
 i, eigenvalue(i) in dvdson     6    0.9335814675E-01
 i, eigenvalue(i) in dvdson     7    0.9842416361E-01
 i, eigenvalue(i) in dvdson     8    0.1174831205E+00
 i, eigenvalue(i) in dvdson     9    0.1197282796E+00
 i, eigenvalue(i) in dvdson    10    0.1258364694E+00
 i, eigenvalue(i) in dvdson    11    0.1268096229E+00
 i, eigenvalue(i) in dvdson    12    0.1356435594E+00
 i, eigenvalue(i) in dvdson    13    0.1378224142E+00
Eigenvalues of small (approximate) problem
 i, eigenvalue(i) in dvdson     1    0.7268360895E-01
 i, eigenvalue(i) in dvdson     2    0.7781652026E-01
 i, eigenvalue(i) in dvdson     3    0.8032753627E-01
 i, eigenvalue(i) in dvdson     4    0.8505475537E-01
 i, eigenvalue(i) in dvdson     5    0.9122844308E-01
 i, eigenvalue(i) in dvdson     6    0.9335813711E-01
 i, eigenvalue(i) in dvdson     7    0.9842413102E-01
 i, eigenvalue(i) in dvdson     8    0.1174831084E+00
 i, eigenvalue(i) in dvdson     9    0.1197282733E+00
 i, eigenvalue(i) in dvdson    10    0.1258363207E+00
 i, eigenvalue(i) in dvdson    11    0.1268095813E+00
 i, eigenvalue(i) in dvdson    12    0.1356432854E+00
 i, eigenvalue(i) in dvdson    13    0.1378021798E+00
collapse basis          92          26
Eigenvalues of small (approximate) problem
 i, eigenvalue(i) in dvdson     1    0.7268358483E-01
 i, eigenvalue(i) in dvdson     2    0.7781651036E-01
 i, eigenvalue(i) in dvdson     3    0.8032752363E-01
 i, eigenvalue(i) in dvdson     4    0.8505474459E-01
 i, eigenvalue(i) in dvdson     5    0.9122842309E-01
 i, eigenvalue(i) in dvdson     6    0.9335811183E-01
 i, eigenvalue(i) in dvdson     7    0.9842409455E-01
 i, eigenvalue(i) in dvdson     8    0.1174830276E+00
 i, eigenvalue(i) in dvdson     9    0.1197282514E+00
 i, eigenvalue(i) in dvdson    10    0.1258362743E+00
 i, eigenvalue(i) in dvdson    11    0.1268095198E+00
 i, eigenvalue(i) in dvdson    12    0.1356427235E+00
 i, eigenvalue(i) in dvdson    13    0.1378013921E+00

上述内容表示计算过程中,对角化Davidson矩阵的时候,出现了线性相关,因此程序自动去掉一些基函数,避免线性相关,最后能够求解出来。

一般而言,只要计算出来了,没有提示结果可能不可靠,那么计算结果一般都是可用的。

adf/eigenvalueerrorinoutput.txt · 最后更改: 2016/05/17 21:53 由 liu.jun

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