Stage_1/0.005_-e5 OSZICAR.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
Status:
finished
N E dE d eps ncg rms rms(c)
DAV: 1 0.395475102628E+04 0.39548E+04 -0.29002E+05 890 0.112E+03
DAV: 2 -0.104827580033E+04 -0.50030E+04 -0.48189E+04 1140 0.298E+02
DAV: 3 -0.152638858887E+04 -0.47811E+03 -0.47298E+03 1020 0.979E+01
DAV: 4 -0.153873756283E+04 -0.12349E+02 -0.12293E+02 1084 0.169E+01
DAV: 5 -0.153914597838E+04 -0.40842E+00 -0.40792E+00 1124 0.285E+00 0.627E+01
DAV: 6 -0.144833057736E+04 0.90815E+02 -0.17480E+02 988 0.198E+01 0.342E+01
DAV: 7 -0.143030902995E+04 0.18022E+02 -0.48754E+01 1052 0.115E+01 0.160E+01
DAV: 8 -0.142851069181E+04 0.17983E+01 -0.10604E+01 1036 0.499E+00 0.583E+00
DAV: 9 -0.142846031027E+04 0.50382E-01 -0.13292E+00 1052 0.239E+00 0.198E+00
DAV: 10 -0.142845701630E+04 0.32940E-02 -0.34923E-01 988 0.115E+00 0.719E-01
DAV: 11 -0.142846363628E+04 -0.66200E-02 -0.87982E-02 1004 0.505E-01 0.406E-01
DAV: 12 -0.142846463970E+04 -0.10034E-02 -0.11812E-02 996 0.246E-01 0.234E-01
DAV: 13 -0.142846385836E+04 0.78134E-03 -0.64418E-03 964 0.214E-01 0.112E-01
DAV: 14 -0.142846222908E+04 0.16293E-02 -0.33229E-03 1060 0.153E-01 0.678E-02
DAV: 15 -0.142846169217E+04 0.53691E-03 -0.14081E-03 1028 0.863E-02 0.411E-02
DAV: 16 -0.142846152008E+04 0.17209E-03 -0.22943E-04 1060 0.381E-02 0.249E-02
DAV: 17 -0.142846144305E+04 0.77034E-04 -0.37427E-05 996 0.268E-02 0.127E-02
DAV: 18 -0.142846140559E+04 0.37454E-04 -0.24818E-05 932 0.258E-02 0.770E-03
DAV: 19 -0.142846138820E+04 0.17389E-04 -0.39192E-05 1036 0.227E-02 0.601E-03
DAV: 20 -0.142846138066E+04 0.75459E-05 -0.23457E-05 852 0.151E-02
1 F= -.14284614E+04 E0= -.14284777E+04 d E =-.142846E+04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142835495382E+04 0.10643E+00 -0.10564E+01 908 0.555E+00 0.892E-01
DAV: 2 -0.142838090006E+04 -0.25946E-01 -0.37249E-01 1092 0.922E-01 0.589E-01
DAV: 3 -0.142837610481E+04 0.47953E-02 -0.14504E-02 1028 0.233E-01 0.354E-01
DAV: 4 -0.142837466068E+04 0.14441E-02 -0.64802E-03 1020 0.162E-01 0.142E-01
DAV: 5 -0.142837457863E+04 0.82052E-04 -0.16568E-03 1044 0.804E-02 0.642E-02
DAV: 6 -0.142837457334E+04 0.52876E-05 -0.34170E-04 1020 0.347E-02 0.311E-02
DAV: 7 -0.142837455599E+04 0.17347E-04 -0.65067E-05 1012 0.178E-02 0.163E-02
DAV: 8 -0.142837455099E+04 0.50005E-05 -0.19116E-05 708 0.101E-02
2 F= -.14283746E+04 E0= -.14283912E+04 d E =0.868297E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845587682E+04 -0.81321E-01 -0.65815E+00 900 0.437E+00 0.706E-01
DAV: 2 -0.142847193375E+04 -0.16057E-01 -0.23096E-01 1084 0.725E-01 0.463E-01
DAV: 3 -0.142846896613E+04 0.29676E-02 -0.89506E-03 1036 0.184E-01 0.277E-01
DAV: 4 -0.142846810790E+04 0.85822E-03 -0.38169E-03 1028 0.127E-01 0.114E-01
DAV: 5 -0.142846804721E+04 0.60690E-04 -0.99551E-04 1028 0.636E-02 0.501E-02
DAV: 6 -0.142846804718E+04 0.37871E-07 -0.21411E-04 1028 0.273E-02 0.243E-02
DAV: 7 -0.142846803640E+04 0.10776E-04 -0.39868E-05 948 0.139E-02 0.128E-02
DAV: 8 -0.142846803345E+04 0.29477E-05 -0.12215E-05 596 0.810E-03
3 F= -.14284680E+04 E0= -.14284843E+04 d E =-.665279E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847192375E+04 -0.38873E-02 -0.13955E+00 900 0.206E+00 0.309E-01
DAV: 2 -0.142847479845E+04 -0.28747E-02 -0.37397E-02 1044 0.303E-01 0.214E-01
DAV: 3 -0.142847439723E+04 0.40122E-03 -0.13080E-03 1060 0.787E-02 0.136E-01
DAV: 4 -0.142847431564E+04 0.81588E-04 -0.10878E-03 1004 0.627E-02 0.454E-02
DAV: 5 -0.142847431707E+04 -0.14223E-05 -0.18688E-04 1060 0.286E-02 0.234E-02
DAV: 6 -0.142847431569E+04 0.13728E-05 -0.33307E-05 788 0.111E-02
4 F= -.14284743E+04 E0= -.14284908E+04 d E =-.628224E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847439240E+04 -0.75334E-04 -0.19569E-02 900 0.245E-01 0.348E-02
DAV: 2 -0.142847442806E+04 -0.35660E-04 -0.49059E-04 1044 0.346E-02 0.251E-02
DAV: 3 -0.142847442193E+04 0.61302E-05 -0.15834E-05 636 0.901E-03
5 F= -.14284744E+04 E0= -.14284909E+04 d E =-.638848E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847682538E+04 -0.23973E-02 -0.53861E-01 900 0.125E+00 0.181E-01
DAV: 2 -0.142847792554E+04 -0.11002E-02 -0.14659E-02 1060 0.178E-01 0.106E-01
DAV: 3 -0.142847779718E+04 0.12836E-03 -0.44815E-04 1036 0.442E-02 0.642E-02
DAV: 4 -0.142847778843E+04 0.87516E-05 -0.29493E-04 1028 0.337E-02 0.244E-02
DAV: 5 -0.142847779150E+04 -0.30643E-05 -0.58617E-05 924 0.150E-02
6 F= -.14284778E+04 E0= -.14284942E+04 d E =-.336957E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847779760E+04 -0.91727E-05 -0.20383E-03 932 0.774E-02 0.140E-02
DAV: 2 -0.142847780226E+04 -0.46533E-05 -0.59711E-05 844 0.114E-02
7 F= -.14284778E+04 E0= -.14284942E+04 d E =-.338033E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847868641E+04 -0.88881E-03 -0.62485E-02 900 0.433E-01 0.607E-02
DAV: 2 -0.142847881490E+04 -0.12849E-03 -0.16786E-03 1060 0.632E-02 0.367E-02
DAV: 3 -0.142847880468E+04 0.10219E-04 -0.60651E-05 1036 0.147E-02 0.216E-02
DAV: 4 -0.142847880240E+04 0.22834E-05 -0.17777E-05 604 0.955E-03
8 F= -.14284788E+04 E0= -.14284951E+04 d E =-.100014E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847899824E+04 -0.19356E-03 -0.46500E-02 900 0.373E-01 0.529E-02
DAV: 2 -0.142847909342E+04 -0.95174E-04 -0.12435E-03 1060 0.544E-02 0.312E-02
DAV: 3 -0.142847908591E+04 0.75060E-05 -0.43330E-05 948 0.127E-02
9 F= -.14284791E+04 E0= -.14284954E+04 d E =-.128365E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847975662E+04 -0.66320E-03 -0.78292E-02 900 0.482E-01 0.675E-02
DAV: 2 -0.142847991350E+04 -0.15688E-03 -0.20023E-03 1044 0.677E-02 0.428E-02
DAV: 3 -0.142847990171E+04 0.11794E-04 -0.64166E-05 1004 0.160E-02 0.260E-02
DAV: 4 -0.142847989962E+04 0.20893E-05 -0.27397E-05 692 0.109E-02
10 F= -.14284799E+04 E0= -.14284961E+04 d E =-.813704E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847998573E+04 -0.84020E-04 -0.32338E-02 900 0.310E-01 0.440E-02
DAV: 2 -0.142848005173E+04 -0.66004E-04 -0.83849E-04 1036 0.440E-02 0.276E-02
DAV: 3 -0.142848004653E+04 0.51962E-05 -0.23792E-05 700 0.104E-02
11 F= -.14284800E+04 E0= -.14284963E+04 d E =-.960621E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848052095E+04 -0.46922E-03 -0.10195E-01 900 0.543E-01 0.767E-02
DAV: 2 -0.142848073169E+04 -0.21074E-03 -0.26470E-03 1036 0.770E-02 0.441E-02
DAV: 3 -0.142848072025E+04 0.11440E-04 -0.79951E-05 1012 0.172E-02 0.265E-02
DAV: 4 -0.142848072090E+04 -0.65437E-06 -0.36096E-05 844 0.122E-02
12 F= -.14284807E+04 E0= -.14284970E+04 d E =-.674371E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848076798E+04 -0.47729E-04 -0.21821E-02 900 0.251E-01 0.367E-02
DAV: 2 -0.142848081436E+04 -0.46379E-04 -0.57698E-04 1044 0.359E-02 0.205E-02
DAV: 3 -0.142848081162E+04 0.27412E-05 -0.14614E-05 644 0.807E-03
13 F= -.14284808E+04 E0= -.14284971E+04 d E =-.765084E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848111616E+04 -0.30180E-03 -0.50996E-02 900 0.384E-01 0.517E-02
DAV: 2 -0.142848121431E+04 -0.98151E-04 -0.12602E-03 1044 0.539E-02 0.322E-02
DAV: 3 -0.142848120650E+04 0.78046E-05 -0.35998E-05 820 0.122E-02
14 F= -.14284812E+04 E0= -.14284975E+04 d E =-.394884E-03