24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

轻轻飘过之

金虫 (正式写手)

应助: 5 (幼儿园)
金币: 2909.3
帖子: 472
在线: 217.1小时
虫号: 1401636

[交流] 电子步出现waring，但仍收敛了

用vasp计算的时候出现了这种问题，电子步计算中出现了waring，但是仍收敛了，不知道这个收敛的结果对不对？
   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

回复此楼