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scfcge : ERROR - Potential-based CG line minimization not converged after 13 restarts. Action : read the eventual warnings about lack of convergence. Some might be relevant. Otherwise, raise nband. Ôö¼Ónband ¸ù±¾¾ÍûÓÐÓã¬Çë¸ßÊÖÖ¸½ÌÒªÔõô×ö£¿ |
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wenjlu
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2Â¥2009-12-11 09:29:26
zzy1123
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ndtset 1 kptopt 1 nshiftk 1 shiftk 0 0 0.5 ngkpt 6 6 2 ecutsm 0.5 ntypat 1 znucl 58 natom 4 typat 1 1 1 1 iscf 5 ecut 40.0 diemac 12.0 # structure parameter acell 6.9525745728E+00 6.9525745728E+00 2.2276029587E+01 Bohr angdeg 90 90 120 xred 0.33333333333333 0.66666666666667 2.5000000000E-01 6.66666666667E-01 3.3333333333E-01 7.5000000000E-01 0 0.0000000000E+00 0 0 0.0000000000E+00 5.0000000000E-01 # strcture optimizatiom dilatmx 1.2 optcell 2 ntime 100 nstep 500 ionmov 3 toldfe 1.0d-10 tolmxf 1.0d-4 |
3Â¥2009-12-11 10:04:50
zzy1123
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4Â¥2009-12-11 10:05:46
dtlfnwu
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5Â¥2009-12-11 11:18:29
dtlfnwu
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6Â¥2009-12-11 11:19:42
zzy1123
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7Â¥2009-12-11 14:38:10
mailoliver
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8Â¥2010-02-07 08:37:09














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