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苦逼牛逼

铁杆木虫 (著名写手)

应助: 2 (幼儿园)
金币: 13714
散金: 329
红花: 5
帖子: 1472
在线: 1453.4小时
虫号: 1435718
注册: 2011-10-10
性别: GG
专业: 核技术及其应用

[求助] 表面吸附体系的结构优化（弛豫）无法收敛求分析求指导！已有1人参与

计算体系小分子在为Cu2O 111面的吸附，对吸附体系进行结构优化（初步的粗优达到收敛，在此基础上进行进一步的精细优化），通过查看OSZICAR发现离子步一直很难收敛，具体即：
1、dE 的变化没有预期的趋势，数量级总是在-2和-1之间震荡变化
2、电子步收敛，但离子步一直在未能收敛。

贴出INCAR和OSZICAR，求大伙儿给点儿意见，多谢！

INCAR：

#General:
SYSTEM = Cu2O
NWRITE = 2
ISTART = 1;ICHARG = 1
PREC = Accurate
ISPIN = 1 #计算发现考虑自旋极化后对总能基本无影响且OSZICAR中的mag几乎为0，故不考虑
#Electronic Relaxation:
ENCUT = 500
NELM = 40;NELMIN = 2
LREAL = Auto
EDIFF = 1E-05
GGA = 91
VOSKOWN = 1
ALGO = Fast #尝试改变ALGO = Normal后，结果仍无法收敛
#Ionic Relaxation:
NSW = 100
EDIFFG = -1E-02
IBRION = 2
ISIF = 2
POTIM = 0.1 #使用默认值0.5，仍无法收敛
LCHARG = .FALSE.
LWAVE = .FALSE.
ISYM = 2
#DOS related values:
  #EMIN = -10.00;EMAX = 10.00;NEDOS = 3000
ISMEAR = 0 ;SIGMA = 0.05
#Parallel parameters:
LPLANE = .TRUE.
NPAR = 4
NSIM = 4

屏幕输出结果OSZICAR:

N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210551988562E+03 -0.21055E+03 -0.34564E-02  3144 0.317E+00 0.495E-01
RMM: 2 -0.210136629239E+03 0.41536E+00 -0.89322E-02  2808 0.102E+00 0.104E+00
RMM: 3 -0.210116620336E+03 0.20009E-01 -0.27964E-02  2815 0.557E-01 0.267E-01
RMM: 4 -0.210115470709E+03 0.11496E-02 -0.15721E-03  2858 0.102E-01 0.198E-01
RMM: 5 -0.210114954846E+03 0.51586E-03 -0.60663E-04  2806 0.649E-02 0.115E-01
RMM: 6 -0.210114852318E+03 0.10253E-03 -0.74192E-05  2614 0.201E-02 0.962E-02
RMM: 7 -0.210114745932E+03 0.10639E-03 -0.50002E-05  2318 0.200E-02 0.677E-02
RMM: 8 -0.210114657804E+03 0.88128E-04 -0.10348E-04  2665 0.268E-02 0.253E-02
RMM: 9 -0.210114650180E+03 0.76236E-05 -0.10711E-05  1625 0.808E-03
1 F= -.21011465E+03 E0= -.21011465E+03  d E =-.210115E+03
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210116212158E+03 -0.15544E-02 -0.80624E-02  2880 0.595E-01 0.339E-02
RMM: 2 -0.210116347428E+03 -0.13527E-03 -0.14171E-03  2982 0.869E-02 0.210E-02
RMM: 3 -0.210116331887E+03 0.15541E-04 -0.61132E-05  2258 0.237E-02 0.187E-02
RMM: 4 -0.210116328213E+03 0.36739E-05 -0.89044E-06  1548 0.106E-02
2 F= -.21011633E+03 E0= -.21011633E+03  d E =-.167803E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210119813575E+03 -0.34817E-02 -0.72471E-01  2800 0.178E+00 0.102E-01
RMM: 2 -0.210121004812E+03 -0.11912E-02 -0.12562E-02  2994 0.260E-01 0.667E-02
RMM: 3 -0.210120860485E+03 0.14433E-03 -0.59321E-04  2760 0.724E-02 0.577E-02
RMM: 4 -0.210120820163E+03 0.40323E-04 -0.70313E-05  2391 0.268E-02 0.329E-02
RMM: 5 -0.210120800287E+03 0.19875E-04 -0.75545E-05  2552 0.232E-02 0.222E-02
RMM: 6 -0.210120792256E+03 0.80312E-05 -0.38016E-05  1969 0.198E-02
3 F= -.21012079E+03 E0= -.21012079E+03  d E =-.614208E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210123113687E+03 -0.23134E-02 -0.29027E+00  2800 0.356E+00 0.207E-01
RMM: 2 -0.210127967894E+03 -0.48542E-02 -0.51593E-02  3006 0.527E-01 0.126E-01
RMM: 3 -0.210127397953E+03 0.56994E-03 -0.23428E-03  2793 0.144E-01 0.110E-01
RMM: 4 -0.210127255748E+03 0.14221E-03 -0.28081E-04  2749 0.529E-02 0.647E-02
RMM: 5 -0.210127185204E+03 0.70544E-04 -0.25205E-04  2759 0.428E-02 0.465E-02
RMM: 6 -0.210127146070E+03 0.39134E-04 -0.16661E-04  2771 0.385E-02 0.157E-02
RMM: 7 -0.210127142267E+03 0.38025E-05 -0.10895E-05  1581 0.110E-02
4 F= -.21012714E+03 E0= -.21012714E+03  d E =-.124921E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210113544352E+03 0.13602E-01 -0.11625E+01  2800 0.712E+00 0.413E-01
RMM: 2 -0.210133124420E+03 -0.19580E-01 -0.20893E-01  2993 0.107E+00 0.258E-01
RMM: 3 -0.210130731079E+03 0.23933E-02 -0.96022E-03  2816 0.293E-01 0.219E-01
RMM: 4 -0.210130167029E+03 0.56405E-03 -0.11121E-03  2774 0.105E-01 0.131E-01
RMM: 5 -0.210129911743E+03 0.25529E-03 -0.98017E-04  2787 0.849E-02 0.971E-02
RMM: 6 -0.210129738368E+03 0.17338E-03 -0.70802E-04  2805 0.783E-02 0.319E-02
RMM: 7 -0.210129723767E+03 0.14601E-04 -0.54316E-05  2445 0.237E-02 0.200E-02
RMM: 8 -0.210129719274E+03 0.44928E-05 -0.11855E-05  1639 0.914E-03
5 F= -.21012972E+03 E0= -.21012972E+03  d E =-.150691E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210128758489E+03 0.96528E-03 -0.12029E+00  2832 0.229E+00 0.131E-01
RMM: 2 -0.210130721533E+03 -0.19630E-02 -0.20754E-02  3003 0.333E-01 0.786E-02
RMM: 3 -0.210130497359E+03 0.22417E-03 -0.91779E-04  2767 0.899E-02 0.701E-02
RMM: 4 -0.210130441200E+03 0.56160E-04 -0.11313E-04  2658 0.340E-02 0.407E-02
RMM: 5 -0.210130416731E+03 0.24469E-04 -0.11401E-04  2743 0.277E-02 0.274E-02
RMM: 6 -0.210130405957E+03 0.10774E-04 -0.58685E-05  2422 0.236E-02 0.936E-03
RMM: 7 -0.210130404882E+03 0.10748E-05 -0.45746E-06  1558 0.720E-03
6 F= -.21013040E+03 E0= -.21013040E+03  d E =-.157547E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210133241237E+03 -0.28353E-02 -0.48523E-01  2864 0.138E+00 0.568E-02
RMM: 2 -0.210133554375E+03 -0.31314E-03 -0.34214E-03  2872 0.152E-01 0.369E-02
RMM: 3 -0.210133513782E+03 0.40593E-04 -0.14151E-04  2732 0.348E-02 0.283E-02
RMM: 4 -0.210133503092E+03 0.10690E-04 -0.33859E-05  1986 0.184E-02 0.189E-02
RMM: 5 -0.210133499268E+03 0.38244E-05 -0.27073E-05  1663 0.165E-02
7 F= -.21013350E+03 E0= -.21013350E+03  d E =-.309439E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210138875532E+03 -0.53724E-02 -0.43688E+00  2800 0.415E+00 0.175E-01
RMM: 2 -0.210141764579E+03 -0.28890E-02 -0.31845E-02  2891 0.473E-01 0.117E-01
RMM: 3 -0.210141385357E+03 0.37922E-03 -0.15131E-03  2795 0.113E-01 0.864E-02
RMM: 4 -0.210141282376E+03 0.10298E-03 -0.30848E-04  2762 0.534E-02 0.560E-02
RMM: 5 -0.210141247197E+03 0.35180E-04 -0.23105E-04  2756 0.446E-02 0.376E-02
RMM: 6 -0.210141225398E+03 0.21799E-04 -0.93436E-05  2540 0.303E-02 0.114E-02
RMM: 7 -0.210141223314E+03 0.20838E-05 -0.86268E-06  1572 0.101E-02
8 F= -.21014122E+03 E0= -.21014122E+03  d E =-.108184E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210139683100E+03 0.15423E-02 -0.17530E+01  2800 0.833E+00 0.358E-01
RMM: 2 -0.210151872193E+03 -0.12189E-01 -0.13586E-01  2886 0.101E+00 0.259E-01
RMM: 3 -0.210150115753E+03 0.17564E-02 -0.73717E-03  2835 0.249E-01 0.174E-01
RMM: 4 -0.210149708573E+03 0.40718E-03 -0.11269E-03  2788 0.101E-01 0.115E-01
RMM: 5 -0.210149569292E+03 0.13928E-03 -0.94947E-04  2804 0.914E-02 0.819E-02
RMM: 6 -0.210149465112E+03 0.10418E-03 -0.42976E-04  2757 0.634E-02 0.254E-02
RMM: 7 -0.210149454883E+03 0.10229E-04 -0.43852E-05  2376 0.213E-02 0.124E-02
RMM: 8 -0.210149454697E+03 0.18634E-06 -0.69210E-06  1598 0.802E-03
9 F= -.21014945E+03 E0= -.21014945E+03  d E =-.190498E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210153089053E+03 -0.36342E-02 -0.62553E-01  2920 0.156E+00 0.634E-02
RMM: 2 -0.210153480969E+03 -0.39192E-03 -0.42022E-03  2861 0.166E-01 0.372E-02
RMM: 3 -0.210153433126E+03 0.47843E-04 -0.16584E-04  2756 0.384E-02 0.296E-02
RMM: 4 -0.210153423833E+03 0.92934E-05 -0.37385E-05  1991 0.196E-02
  10 F= -.21015342E+03 E0= -.21015342E+03  d E =-.396914E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210161788308E+03 -0.83552E-02 -0.56344E+00  2840 0.467E+00 0.192E-01
RMM: 2 -0.210165294633E+03 -0.35063E-02 -0.38261E-02  2879 0.518E-01 0.123E-01
RMM: 3 -0.210164847940E+03 0.44669E-03 -0.18540E-03  2785 0.128E-01 0.960E-02
RMM: 4 -0.210164725402E+03 0.12254E-03 -0.35193E-04  2763 0.582E-02 0.586E-02
RMM: 5 -0.210164690534E+03 0.34869E-04 -0.26315E-04  2771 0.472E-02 0.412E-02
RMM: 6 -0.210164664621E+03 0.25913E-04 -0.11102E-04  2596 0.324E-02 0.117E-02
RMM: 7 -0.210164662441E+03 0.21797E-05 -0.87980E-06  1565 0.101E-02
………………
…………
N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210473458176E+03 0.67307E-02 -0.17536E+01  2840 0.874E+00 0.458E-01
RMM: 2 -0.210491537949E+03 -0.18080E-01 -0.20082E-01  2948 0.109E+00 0.274E-01
RMM: 3 -0.210489010052E+03 0.25279E-02 -0.90083E-03  2825 0.283E-01 0.204E-01
RMM: 4 -0.210488491653E+03 0.51840E-03 -0.19869E-03  2804 0.140E-01 0.131E-01
RMM: 5 -0.210488305319E+03 0.18633E-03 -0.13616E-03  2814 0.105E-01 0.856E-02
RMM: 6 -0.210488187491E+03 0.11783E-03 -0.50246E-04  2768 0.697E-02 0.206E-02
RMM: 7 -0.210488180034E+03 0.74567E-05 -0.24653E-05  1669 0.159E-02
  58 F= -.21048818E+03 E0= -.21048818E+03  d E =-.799179E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210483126142E+03 0.50613E-02 -0.76831E+00  2840 0.578E+00 0.304E-01
RMM: 2 -0.210491020446E+03 -0.78943E-02 -0.87382E-02  2976 0.706E-01 0.177E-01
RMM: 3 -0.210489961739E+03 0.10587E-02 -0.37694E-03  2821 0.182E-01 0.135E-01
RMM: 4 -0.210489744226E+03 0.21751E-03 -0.90697E-04  2787 0.945E-02 0.873E-02
RMM: 5 -0.210489659961E+03 0.84264E-04 -0.57203E-04  2791 0.673E-02 0.519E-02
RMM: 6 -0.210489617307E+03 0.42654E-04 -0.19288E-04  2697 0.434E-02 0.133E-02
RMM: 7 -0.210489614974E+03 0.23330E-05 -0.95472E-06  1581 0.993E-03
  59 F= -.21048961E+03 E0= -.21048961E+03  d E =-.942673E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210486087213E+03 0.35301E-02 -0.11921E+01  2872 0.721E+00 0.368E-01
RMM: 2 -0.210498366671E+03 -0.12279E-01 -0.13597E-01  2942 0.881E-01 0.220E-01
RMM: 3 -0.210496811165E+03 0.15555E-02 -0.65887E-03  2809 0.240E-01 0.172E-01
RMM: 4 -0.210496464228E+03 0.34694E-03 -0.15244E-03  2789 0.122E-01 0.108E-01
RMM: 5 -0.210496335106E+03 0.12912E-03 -0.90119E-04  2802 0.837E-02 0.632E-02
RMM: 6 -0.210496269974E+03 0.65132E-04 -0.29928E-04  2740 0.537E-02 0.159E-02
RMM: 7 -0.210496266372E+03 0.36022E-05 -0.16339E-05  1599 0.130E-02
  60 F= -.21049627E+03 E0= -.21049627E+03  d E =-.665140E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210486060754E+03 0.10209E-01 -0.14130E+01  2872 0.785E+00 0.401E-01
RMM: 2 -0.210500665508E+03 -0.14605E-01 -0.16171E-01  2941 0.965E-01 0.241E-01
RMM: 3 -0.210498818932E+03 0.18466E-02 -0.79061E-03  2812 0.264E-01 0.187E-01
RMM: 4 -0.210498404449E+03 0.41448E-03 -0.17989E-03  2795 0.133E-01 0.118E-01
RMM: 5 -0.210498253763E+03 0.15069E-03 -0.10752E-03  2808 0.918E-02 0.699E-02
RMM: 6 -0.210498174434E+03 0.79329E-04 -0.36634E-04  2753 0.593E-02 0.173E-02
RMM: 7 -0.210498170422E+03 0.40127E-05 -0.19782E-05  1610 0.143E-02
  61 F= -.21049817E+03 E0= -.21049817E+03  d E =-.855545E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210490772306E+03 0.74021E-02 -0.12758E+01  2880 0.748E+00 0.391E-01
RMM: 2 -0.210506232545E+03 -0.15460E-01 -0.16939E-01  2979 0.961E-01 0.221E-01
RMM: 3 -0.210504368906E+03 0.18636E-02 -0.76371E-03  2808 0.254E-01 0.164E-01
RMM: 4 -0.210504077456E+03 0.29145E-03 -0.16793E-03  2804 0.127E-01 0.118E-01
RMM: 5 -0.210503918857E+03 0.15860E-03 -0.10635E-03  2803 0.917E-02 0.687E-02
RMM: 6 -0.210503845232E+03 0.73625E-04 -0.34674E-04  2749 0.573E-02 0.184E-02
RMM: 7 -0.210503840682E+03 0.45505E-05 -0.18928E-05  1614 0.142E-02
  62 F= -.21050384E+03 E0= -.21050384E+03  d E =-.567026E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210488973597E+03 0.14872E-01 -0.16630E+01  2880 0.855E+00 0.448E-01
RMM: 2 -0.210509182143E+03 -0.20209E-01 -0.22151E-01  2981 0.110E+00 0.254E-01
RMM: 3 -0.210506756365E+03 0.24258E-02 -0.10028E-02  2809 0.293E-01 0.188E-01
RMM: 4 -0.210506369253E+03 0.38711E-03 -0.21661E-03  2815 0.144E-01 0.134E-01
RMM: 5 -0.210506164287E+03 0.20497E-03 -0.13818E-03  2815 0.105E-01 0.789E-02
RMM: 6 -0.210506066443E+03 0.97844E-04 -0.46028E-04  2759 0.661E-02 0.206E-02
RMM: 7 -0.210506060675E+03 0.57682E-05 -0.24106E-05  1639 0.160E-02
  63 F= -.21050606E+03 E0= -.21050606E+03  d E =-.789025E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210495091483E+03 0.10975E-01 -0.17726E+01  2880 0.881E+00 0.452E-01
RMM: 2 -0.210516494209E+03 -0.21403E-01 -0.23349E-01  2991 0.112E+00 0.268E-01
RMM: 3 -0.210513796069E+03 0.26981E-02 -0.11039E-02  2809 0.307E-01 0.202E-01
RMM: 4 -0.210513331882E+03 0.46419E-03 -0.21771E-03  2809 0.144E-01 0.136E-01
RMM: 5 -0.210513158547E+03 0.17334E-03 -0.15031E-03  2804 0.109E-01 0.925E-02
RMM: 6 -0.210513026275E+03 0.13227E-03 -0.59701E-04  2773 0.746E-02 0.248E-02
RMM: 7 -0.210513016371E+03 0.99041E-05 -0.37893E-05  2148 0.193E-02
  64 F= -.21051302E+03 E0= -.21051302E+03  d E =-.695570E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210511208771E+03 0.18175E-02 -0.22033E+00  2944 0.310E+00 0.161E-01
RMM: 2 -0.210513871060E+03 -0.26623E-02 -0.28903E-02  3029 0.387E-01 0.913E-02
RMM: 3 -0.210513556213E+03 0.31485E-03 -0.13047E-03  2778 0.105E-01 0.710E-02
RMM: 4 -0.210513502157E+03 0.54056E-04 -0.27728E-04  2761 0.518E-02 0.480E-02
RMM: 5 -0.210513481412E+03 0.20745E-04 -0.18288E-04  2771 0.374E-02 0.284E-02
RMM: 6 -0.210513470026E+03 0.11387E-04 -0.58970E-05  2409 0.240E-02 0.790E-03
RMM: 7 -0.210513469918E+03 0.10756E-06 -0.40611E-06  1538 0.686E-03
  65 F= -.21051347E+03 E0= -.21051347E+03  d E =-.740924E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210500994381E+03 0.12476E-01 -0.14335E+01  2880 0.795E+00 0.446E-01
RMM: 2 -0.210523249764E+03 -0.22255E-01 -0.24042E-01  3080 0.111E+00 0.238E-01
RMM: 3 -0.210520902374E+03 0.23474E-02 -0.10980E-02  2813 0.302E-01 0.180E-01
RMM: 4 -0.210520554406E+03 0.34797E-03 -0.20007E-03  2807 0.137E-01 0.129E-01
RMM: 5 -0.210520357246E+03 0.19716E-03 -0.13176E-03  2823 0.999E-02 0.838E-02
RMM: 6 -0.210520251158E+03 0.10609E-03 -0.49740E-04  2765 0.683E-02 0.234E-02
RMM: 7 -0.210520242114E+03 0.90438E-05 -0.29018E-05  1734 0.176E-02
  66 F= -.21052024E+03 E0= -.21052024E+03  d E =-.677220E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210479565840E+03 0.40685E-01 -0.33153E+01  2880 0.121E+01 0.684E-01
RMM: 2 -0.210531797166E+03 -0.52231E-01 -0.56547E-01  3023 0.173E+00 0.371E-01
RMM: 3 -0.210526127195E+03 0.56700E-02 -0.26792E-02  2806 0.479E-01 0.273E-01
RMM: 4 -0.210525314814E+03 0.81238E-03 -0.46382E-03  2817 0.210E-01 0.194E-01
RMM: 5 -0.210524879244E+03 0.43557E-03 -0.29811E-03  2843 0.151E-01 0.130E-01
RMM: 6 -0.210524625514E+03 0.25373E-03 -0.11805E-03  2796 0.105E-01 0.367E-02
RMM: 7 -0.210524605134E+03 0.20380E-04 -0.80904E-05  2550 0.283E-02 0.230E-02
RMM: 8 -0.210524599355E+03 0.57787E-05 -0.24306E-05  1646 0.155E-02
  67 F= -.21052460E+03 E0= -.21052460E+03  d E =-.111294E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210510180595E+03 0.14425E-01 -0.22259E+01  2880 0.992E+00 0.513E-01
RMM: 2 -0.210537538986E+03 -0.27358E-01 -0.29818E-01  3043 0.124E+00 0.284E-01
RMM: 3 -0.210534099628E+03 0.34394E-02 -0.12253E-02  2811 0.323E-01 0.210E-01
RMM: 4 -0.210533651075E+03 0.44855E-03 -0.26986E-03  2820 0.160E-01 0.148E-01
RMM: 5 -0.210533385075E+03 0.26600E-03 -0.17070E-03  2827 0.115E-01 0.802E-02
RMM: 6 -0.210533294344E+03 0.90731E-04 -0.50138E-04  2765 0.695E-02 0.242E-02
RMM: 7 -0.210533286508E+03 0.78359E-05 -0.28981E-05  1718 0.178E-02
  68 F= -.21053329E+03 E0= -.21053329E+03  d E =-.868715E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210528506572E+03 0.47878E-02 -0.57811E+00  2880 0.505E+00 0.262E-01
RMM: 2 -0.210535556822E+03 -0.70503E-02 -0.76536E-02  3093 0.623E-01 0.142E-01
RMM: 3 -0.210534721470E+03 0.83535E-03 -0.30458E-03  2805 0.160E-01 0.107E-01
RMM: 4 -0.210534614331E+03 0.10714E-03 -0.72210E-04  2787 0.836E-02 0.774E-02
RMM: 5 -0.210534541950E+03 0.72382E-04 -0.43072E-04  2803 0.571E-02 0.350E-02
RMM: 6 -0.210534527341E+03 0.14608E-04 -0.10393E-04  2571 0.318E-02 0.125E-02
RMM: 7 -0.210534526702E+03 0.63927E-06 -0.76409E-06  1575 0.945E-03
  69 F= -.21053453E+03 E0= -.21053453E+03  d E =-.992735E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210527204916E+03 0.73224E-02 -0.10537E+01  2880 0.683E+00 0.383E-01
RMM: 2 -0.210543234534E+03 -0.16030E-01 -0.17250E-01  3187 0.927E-01 0.190E-01
RMM: 3 -0.210541627755E+03 0.16068E-02 -0.69272E-03  2800 0.233E-01 0.142E-01
RMM: 4 -0.210541460304E+03 0.16745E-03 -0.14830E-03  2801 0.118E-01 0.113E-01
RMM: 5 -0.210541278134E+03 0.18217E-03 -0.97504E-04  2818 0.849E-02 0.489E-02
RMM: 6 -0.210541242255E+03 0.35878E-04 -0.18484E-04  2683 0.424E-02 0.166E-02
RMM: 7 -0.210541237967E+03 0.42888E-05 -0.12114E-05  1591 0.112E-02
  70 F= -.21054124E+03 E0= -.21054124E+03  d E =-.671126E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210483717325E+03 0.57525E-01 -0.48978E+01  2880 0.147E+01 0.831E-01
RMM: 2 -0.210560475995E+03 -0.76759E-01 -0.82884E-01  3053 0.206E+00 0.439E-01
RMM: 3 -0.210552240912E+03 0.82351E-02 -0.36097E-02  2804 0.542E-01 0.327E-01
RMM: 4 -0.210551200783E+03 0.10401E-02 -0.69248E-03  2836 0.254E-01 0.244E-01
RMM: 5 -0.210550447566E+03 0.75322E-03 -0.45932E-03  2845 0.188E-01 0.142E-01
RMM: 6 -0.210550142745E+03 0.30482E-03 -0.15006E-03  2793 0.118E-01 0.421E-02
RMM: 7 -0.210550114636E+03 0.28109E-04 -0.10667E-04  2652 0.318E-02 0.274E-02
RMM: 8 -0.210550105434E+03 0.92020E-05 -0.36647E-05  1939 0.181E-02
  71 F= -.21055011E+03 E0= -.21055011E+03  d E =-.155787E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210257730962E+03 0.29238E+00 -0.19758E+02  2880 0.297E+01 0.170E+00
RMM: 2 -0.210593153134E+03 -0.33542E+00 -0.36419E+00  2902 0.449E+00 0.102E+00
RMM: 3 -0.210552830105E+03 0.40323E-01 -0.16999E-01  2810 0.121E+00 0.722E-01
RMM: 4 -0.210547398489E+03 0.54316E-02 -0.28316E-02  2853 0.514E-01 0.517E-01
RMM: 5 -0.210544502984E+03 0.28955E-02 -0.18260E-02  2842 0.387E-01 0.355E-01
RMM: 6 -0.210542585372E+03 0.19176E-02 -0.94151E-03  2852 0.288E-01 0.110E-01
RMM: 7 -0.210542448977E+03 0.13640E-03 -0.10087E-03  2772 0.985E-02 0.722E-02
RMM: 8 -0.210542370146E+03 0.78831E-04 -0.22266E-04  2746 0.478E-02 0.347E-02
RMM: 9 -0.210542379682E+03 -0.95354E-05 -0.99011E-05  2749 0.259E-02
  72 F= -.21054238E+03 E0= -.21054238E+03  d E =-.785298E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210400633337E+03 0.14174E+00 -0.10838E+02  2880 0.219E+01 0.125E+00
RMM: 2 -0.210577959769E+03 -0.17733E+00 -0.19141E+00  3022 0.316E+00 0.690E-01
RMM: 3 -0.210556531932E+03 0.21428E-01 -0.74835E-02  2803 0.787E-01 0.502E-01
RMM: 4 -0.210553943172E+03 0.25888E-02 -0.13829E-02  2838 0.361E-01 0.371E-01
RMM: 5 -0.210552257070E+03 0.16861E-02 -0.10449E-02  2858 0.284E-01 0.230E-01
RMM: 6 -0.210551463975E+03 0.79309E-03 -0.39681E-03  2828 0.190E-01 0.706E-02
RMM: 7 -0.210551384101E+03 0.79874E-04 -0.31729E-04  2741 0.559E-02 0.466E-02
RMM: 8 -0.210551344685E+03 0.39417E-04 -0.97123E-05  2693 0.310E-02 0.230E-02
RMM: 9 -0.210551341177E+03 0.35079E-05 -0.60006E-05  2250 0.186E-02
  73 F= -.21055134E+03 E0= -.21055134E+03  d E =-.168145E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210535968085E+03 0.15377E-01 -0.21676E+01  2880 0.973E+00 0.531E-01
RMM: 2 -0.210565974997E+03 -0.30007E-01 -0.32542E-01  3094 0.129E+00 0.276E-01
RMM: 3 -0.210562630592E+03 0.33444E-02 -0.12662E-02  2806 0.311E-01 0.202E-01
RMM: 4 -0.210562258471E+03 0.37212E-03 -0.27553E-03  2814 0.159E-01 0.157E-01
RMM: 5 -0.210561939516E+03 0.31895E-03 -0.18439E-03  2825 0.119E-01 0.821E-02
RMM: 6 -0.210561836386E+03 0.10313E-03 -0.48513E-04  2755 0.674E-02 0.252E-02
RMM: 7 -0.210561823176E+03 0.13209E-04 -0.30879E-05  1846 0.179E-02 0.160E-02
RMM: 8 -0.210561818175E+03 0.50008E-05 -0.17607E-05  1589 0.136E-02
  74 F= -.21056182E+03 E0= -.21056182E+03  d E =-.104770E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210503860780E+03 0.57962E-01 -0.54341E+01  2880 0.154E+01 0.844E-01
RMM: 2 -0.210581559964E+03 -0.77699E-01 -0.84424E-01  3008 0.211E+00 0.464E-01
RMM: 3 -0.210572413822E+03 0.91461E-02 -0.35458E-02  2808 0.530E-01 0.339E-01
RMM: 4 -0.210571254247E+03 0.11596E-02 -0.68964E-03  2835 0.253E-01 0.253E-01
RMM: 5 -0.210570538672E+03 0.71558E-03 -0.48228E-03  2842 0.196E-01 0.161E-01
RMM: 6 -0.210570147244E+03 0.39143E-03 -0.17973E-03  2810 0.128E-01 0.459E-02
RMM: 7 -0.210570110949E+03 0.36295E-04 -0.13363E-04  2662 0.358E-02 0.286E-02
RMM: 8 -0.210570097346E+03 0.13603E-04 -0.40757E-05  2104 0.194E-02 0.147E-02
RMM: 9 -0.210570101767E+03 -0.44209E-05 -0.28059E-05  1822 0.133E-02
  75 F= -.21057010E+03 E0= -.21057010E+03  d E =-.187606E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.210564739103E+03 0.53582E-02 -0.15891E+01  2880 0.831E+00 0.436E-01
RMM: 2 -0.210584187135E+03 -0.19448E-01 -0.21186E-01  3042 0.105E+00 0.235E-01
RMM: 3 -0.210581818068E+03 0.23691E-02 -0.82271E-03  2806 0.260E-01 0.175E-01
RMM: 4 -0.210581504474E+03 0.31359E-03 -0.18957E-03  2806 0.134E-01 0.131E-01
RMM: 5 -0.210581296561E+03 0.20791E-03 -0.12949E-03  2813 0.101E-01 0.736E-02
RMM: 6 -0.210581212704E+03 0.83857E-04 -0.37839E-04  2747 0.594E-02 0.214E-02
RMM: 7 -0.210581205438E+03 0.72660E-05 -0.22684E-05  1658 0.152E-02
  76 F= -.21058121E+03 E0= -.21058121E+03  d E =-.111037E-01
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