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電子步出現(xiàn)waring,但仍收斂了
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用vasp計(jì)算的時(shí)候出現(xiàn)了這種問題,電子步計(jì)算中出現(xiàn)了waring,但是仍收斂了,不知道這個(gè)收斂的結(jié)果對不對? N E dE d eps ncg rms rms(c) RMM: 1 0.562474664852E+03 0.56247E+03 -0.45661E+04111360 0.151E+03 RMM: 2 0.337791086052E+02 -0.52870E+03 -0.59641E+03111360 0.300E+02 RMM: 3 -0.242903070375E+02 -0.58069E+02 -0.58893E+02111360 0.164E+02 RMM: 4 -0.611924244267E+02 -0.36902E+02 -0.13196E+02111360 0.763E+01 RMM: 5 -0.673875969426E+02 -0.61952E+01 -0.38732E+01111360 0.395E+01 RMM: 6 -0.694122197677E+02 -0.20246E+01 -0.14173E+01111360 0.242E+01 RMM: 7 -0.703347451104E+02 -0.92253E+00 -0.71417E+00111360 0.158E+01 RMM: 8 -0.708937594836E+02 -0.55901E+00 -0.47108E+00111360 0.114E+01 RMM: 9 -0.716604980402E+02 -0.76674E+00 -0.67284E+00415694 0.816E+00 RMM: 10 -0.720073743486E+02 -0.34688E+00 -0.36338E+00440956 0.313E+00 RMM: 11 -0.721618615919E+02 -0.15449E+00 -0.16292E+00442208 0.216E+00 RMM: 12 -0.722311258664E+02 -0.69264E-01 -0.79032E-01440261 0.144E+00 RMM: 13 -0.722619099601E+02 -0.30784E-01 -0.36936E-01436561 0.101E+00 RMM: 14 -0.722758789486E+02 -0.13969E-01 -0.17210E-01428725 0.675E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 3 RMM: 15 -0.722818826690E+02 -0.60037E-02 -0.76983E-02412400 0.465E-01 RMM: 16 -0.722846233216E+02 -0.27407E-02 -0.36133E-02387846 0.312E-01 RMM: 17 -0.722858504013E+02 -0.12271E-02 -0.16611E-02353216 0.217E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 3 RMM: 18 -0.722864355398E+02 -0.58514E-03 -0.79134E-03317625 0.152E-01 RMM: 19 -0.722867098075E+02 -0.27427E-03 -0.37407E-03280612 0.112E-01 RMM: 20 -0.722868467206E+02 -0.13691E-03 -0.18283E-03249833 0.836E-02 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 4 RMM: 21 -0.722869150912E+02 -0.68371E-04 -0.88913E-04222734 0.653E-02 1 F= -.72286915E+02 E0= -.72286144E+02 d E =-.154132E-02 mag= 23.8784 |
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