./Stage_1/0.005_-e6 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 0.396272763227E+04 0.39627E+04 -0.28983E+05 890 0.112E+03
DAV: 2 -0.105182075771E+04 -0.50145E+04 -0.48332E+04 1132 0.299E+02
DAV: 3 -0.152636118225E+04 -0.47454E+03 -0.46946E+03 1020 0.975E+01
DAV: 4 -0.153866815675E+04 -0.12307E+02 -0.12249E+02 1100 0.168E+01
DAV: 5 -0.153904073375E+04 -0.37258E+00 -0.37204E+00 1092 0.275E+00 0.627E+01
DAV: 6 -0.144831841939E+04 0.90722E+02 -0.17477E+02 996 0.198E+01 0.342E+01
DAV: 7 -0.143031564729E+04 0.18003E+02 -0.48577E+01 1052 0.114E+01 0.159E+01
DAV: 8 -0.142852047715E+04 0.17952E+01 -0.10621E+01 1036 0.499E+00 0.582E+00
DAV: 9 -0.142846978702E+04 0.50690E-01 -0.12969E+00 1044 0.238E+00 0.197E+00
DAV: 10 -0.142846748326E+04 0.23038E-02 -0.34796E-01 988 0.115E+00 0.700E-01
DAV: 11 -0.142847403483E+04 -0.65516E-02 -0.79606E-02 996 0.498E-01 0.402E-01
DAV: 12 -0.142847493875E+04 -0.90392E-03 -0.11184E-02 996 0.241E-01 0.233E-01
DAV: 13 -0.142847405337E+04 0.88537E-03 -0.63292E-03 964 0.212E-01 0.112E-01
DAV: 14 -0.142847239043E+04 0.16629E-02 -0.33210E-03 1060 0.154E-01 0.682E-02
DAV: 15 -0.142847184713E+04 0.54330E-03 -0.14597E-03 1028 0.881E-02 0.420E-02
DAV: 16 -0.142847166411E+04 0.18302E-03 -0.23919E-04 1068 0.401E-02 0.248E-02
DAV: 17 -0.142847158562E+04 0.78492E-04 -0.45822E-05 1020 0.282E-02 0.130E-02
DAV: 18 -0.142847154612E+04 0.39495E-04 -0.27253E-05 948 0.268E-02 0.761E-03
DAV: 19 -0.142847152894E+04 0.17183E-04 -0.45052E-05 1060 0.228E-02 0.622E-03
DAV: 20 -0.142847152238E+04 0.65555E-05 -0.25211E-05 836 0.141E-02
1 F= -.14284715E+04 E0= -.14284877E+04 d E =-.142847E+04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142835760688E+04 0.11392E+00 -0.11857E+01 908 0.586E+00 0.959E-01
DAV: 2 -0.142838924097E+04 -0.31634E-01 -0.43812E-01 1068 0.986E-01 0.616E-01
DAV: 3 -0.142838378372E+04 0.54572E-02 -0.16338E-02 1044 0.254E-01 0.368E-01
DAV: 4 -0.142838238706E+04 0.13967E-02 -0.75377E-03 1052 0.172E-01 0.144E-01
DAV: 5 -0.142838238011E+04 0.69480E-05 -0.15607E-03 1036 0.808E-02 0.664E-02
DAV: 6 -0.142838237398E+04 0.61318E-05 -0.30648E-04 1020 0.345E-02 0.328E-02
DAV: 7 -0.142838235388E+04 0.20099E-04 -0.60988E-05 1004 0.180E-02 0.167E-02
DAV: 8 -0.142838234854E+04 0.53440E-05 -0.21791E-05 692 0.107E-02
2 F= -.14283823E+04 E0= -.14283994E+04 d E =0.891738E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846286002E+04 -0.80506E-01 -0.74529E+00 908 0.464E+00 0.765E-01
DAV: 2 -0.142848233242E+04 -0.19472E-01 -0.27182E-01 1044 0.781E-01 0.486E-01
DAV: 3 -0.142847898156E+04 0.33509E-02 -0.10567E-02 1052 0.207E-01 0.290E-01
DAV: 4 -0.142847818166E+04 0.79990E-03 -0.45504E-03 1044 0.136E-01 0.129E-01
DAV: 5 -0.142847812228E+04 0.59377E-04 -0.96978E-04 1036 0.667E-02 0.569E-02
DAV: 6 -0.142847812840E+04 -0.61164E-05 -0.26083E-04 1012 0.301E-02 0.276E-02
DAV: 7 -0.142847811492E+04 0.13479E-04 -0.46395E-05 964 0.152E-02 0.139E-02
DAV: 8 -0.142847811233E+04 0.25901E-05 -0.15614E-05 612 0.901E-03
3 F= -.14284781E+04 E0= -.14284944E+04 d E =-.658995E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848033327E+04 -0.22183E-02 -0.17611E+00 900 0.232E+00 0.374E-01
DAV: 2 -0.142848431739E+04 -0.39841E-02 -0.53544E-02 1020 0.366E-01 0.256E-01
DAV: 3 -0.142848365561E+04 0.66178E-03 -0.19441E-03 1028 0.977E-02 0.162E-01
DAV: 4 -0.142848356389E+04 0.91726E-04 -0.17824E-03 1012 0.766E-02 0.576E-02
DAV: 5 -0.142848355928E+04 0.46101E-05 -0.26060E-04 1084 0.341E-02 0.286E-02
DAV: 6 -0.142848355787E+04 0.14062E-05 -0.49517E-05 948 0.131E-02
4 F= -.14284836E+04 E0= -.14285003E+04 d E =-.544554E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848400198E+04 -0.44271E-03 -0.10649E-01 900 0.571E-01 0.891E-02
DAV: 2 -0.142848423133E+04 -0.22935E-03 -0.31259E-03 1020 0.882E-02 0.626E-02
DAV: 3 -0.142848419142E+04 0.39916E-04 -0.11520E-04 1028 0.236E-02 0.399E-02
DAV: 4 -0.142848418502E+04 0.63981E-05 -0.10055E-04 996 0.183E-02 0.137E-02
DAV: 5 -0.142848418507E+04 -0.47265E-07 -0.13933E-05 564 0.820E-03
5 F= -.14284842E+04 E0= -.14285009E+04 d E =-.607273E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848527582E+04 -0.10908E-02 -0.94227E-01 900 0.166E+00 0.256E-01
DAV: 2 -0.142848714550E+04 -0.18697E-02 -0.26963E-02 1060 0.252E-01 0.152E-01
DAV: 3 -0.142848685715E+04 0.28835E-03 -0.96266E-04 1036 0.692E-02 0.939E-02
DAV: 4 -0.142848684378E+04 0.13372E-04 -0.71932E-04 1044 0.537E-02 0.438E-02
DAV: 5 -0.142848684540E+04 -0.16208E-05 -0.16063E-04 1012 0.271E-02 0.249E-02
DAV: 6 -0.142848684380E+04 0.16051E-05 -0.36802E-05 868 0.122E-02
6 F= -.14284868E+04 E0= -.14285033E+04 d E =-.265873E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848710703E+04 -0.26163E-03 -0.65188E-02 900 0.436E-01 0.657E-02
DAV: 2 -0.142848723734E+04 -0.13031E-03 -0.18474E-03 1060 0.658E-02 0.392E-02
DAV: 3 -0.142848721759E+04 0.19757E-04 -0.64854E-05 1028 0.176E-02 0.240E-02
DAV: 4 -0.142848721612E+04 0.14687E-05 -0.46981E-05 900 0.131E-02
7 F= -.14284872E+04 E0= -.14285036E+04 d E =-.303105E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848797182E+04 -0.75423E-03 -0.86275E-02 900 0.510E-01 0.704E-02
DAV: 2 -0.142848815147E+04 -0.17966E-03 -0.23563E-03 1060 0.757E-02 0.435E-02
DAV: 3 -0.142848813503E+04 0.16446E-04 -0.91304E-05 1036 0.173E-02 0.261E-02
DAV: 4 -0.142848813094E+04 0.40907E-05 -0.30007E-05 804 0.114E-02
8 F= -.14284881E+04 E0= -.14285045E+04 d E =-.914821E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848817653E+04 -0.41506E-04 -0.80139E-03 900 0.155E-01 0.244E-02
DAV: 2 -0.142848819255E+04 -0.16016E-04 -0.21777E-04 1068 0.233E-02 0.143E-02
DAV: 3 -0.142848819097E+04 0.15795E-05 -0.76739E-06 556 0.566E-03
9 F= -.14284882E+04 E0= -.14285046E+04 d E =-.974854E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848882653E+04 -0.63398E-03 -0.77481E-02 900 0.479E-01 0.665E-02
DAV: 2 -0.142848897500E+04 -0.14847E-03 -0.19132E-03 1028 0.673E-02 0.438E-02
DAV: 3 -0.142848896170E+04 0.13303E-04 -0.61687E-05 1028 0.163E-02 0.276E-02
DAV: 4 -0.142848895909E+04 0.26039E-05 -0.37892E-05 812 0.120E-02
10 F= -.14284890E+04 E0= -.14285054E+04 d E =-.768123E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848905927E+04 -0.97572E-04 -0.38584E-02 900 0.338E-01 0.485E-02
DAV: 2 -0.142848913491E+04 -0.75643E-04 -0.97614E-04 1020 0.483E-02 0.318E-02
DAV: 3 -0.142848912766E+04 0.72510E-05 -0.29582E-05 756 0.120E-02
11 F= -.14284891E+04 E0= -.14285057E+04 d E =-.936691E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848960212E+04 -0.46721E-03 -0.64619E-02 900 0.435E-01 0.609E-02
DAV: 2 -0.142848972806E+04 -0.12594E-03 -0.15809E-03 1044 0.602E-02 0.362E-02
DAV: 3 -0.142848972044E+04 0.76198E-05 -0.48956E-05 948 0.138E-02
12 F= -.14284897E+04 E0= -.14285063E+04 d E =-.592781E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848980258E+04 -0.74517E-04 -0.69322E-02 900 0.450E-01 0.645E-02
DAV: 2 -0.142848993131E+04 -0.12873E-03 -0.16424E-03 1044 0.613E-02 0.384E-02
DAV: 3 -0.142848992315E+04 0.81598E-05 -0.52457E-05 972 0.143E-02
13 F= -.14284899E+04 E0= -.14285065E+04 d E =-.795488E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849021491E+04 -0.28360E-03 -0.41849E-02 900 0.348E-01 0.500E-02
DAV: 2 -0.142849028478E+04 -0.69879E-04 -0.94769E-04 1028 0.475E-02 0.301E-02
DAV: 3 -0.142849027928E+04 0.55091E-05 -0.30613E-05 748 0.118E-02
14 F= -.14284903E+04 E0= -.14285069E+04 d E =-.356125E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849031707E+04 -0.32286E-04 -0.44639E-02 900 0.359E-01 0.514E-02
DAV: 2 -0.142849039113E+04 -0.74058E-04 -0.99651E-04 1044 0.484E-02 0.311E-02
DAV: 3 -0.142849038531E+04 0.58178E-05 -0.30955E-05 732 0.116E-02
15 F= -.14284904E+04 E0= -.14285070E+04 d E =-.462160E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849063120E+04 -0.24007E-03 -0.54676E-02 900 0.397E-01 0.541E-02
DAV: 2 -0.142849072022E+04 -0.89024E-04 -0.11780E-03 1020 0.524E-02 0.341E-02
DAV: 3 -0.142849071410E+04 0.61144E-05 -0.39847E-05 908 0.122E-02
16 F= -.14284907E+04 E0= -.14285073E+04 d E =-.328794E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849073769E+04 -0.17468E-04 -0.20331E-02 900 0.242E-01 0.352E-02
DAV: 2 -0.142849076820E+04 -0.30516E-04 -0.42064E-04 1036 0.315E-02 0.220E-02
DAV: 3 -0.142849076607E+04 0.21327E-05 -0.14199E-05 588 0.757E-03
17 F= -.14284908E+04 E0= -.14285073E+04 d E =-.380760E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849102777E+04 -0.25957E-03 -0.59626E-02 900 0.414E-01 0.557E-02
DAV: 2 -0.142849112850E+04 -0.10073E-03 -0.13085E-03 1044 0.552E-02 0.349E-02
DAV: 3 -0.142849112183E+04 0.66685E-05 -0.42440E-05 932 0.122E-02
18 F= -.14284911E+04 E0= -.14285077E+04 d E =-.355758E-03