./Stage_1/0.005_-e4 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 0.395707935862E+04 0.39571E+04 -0.29001E+05 890 0.112E+03
DAV: 2 -0.105189620458E+04 -0.50090E+04 -0.48152E+04 1148 0.298E+02
DAV: 3 -0.152675047445E+04 -0.47485E+03 -0.46987E+03 1028 0.977E+01
DAV: 4 -0.153881783653E+04 -0.12067E+02 -0.12019E+02 1092 0.168E+01
DAV: 5 -0.153919837599E+04 -0.38054E+00 -0.38003E+00 1084 0.275E+00 0.627E+01
DAV: 6 -0.144836558737E+04 0.90833E+02 -0.17476E+02 996 0.198E+01 0.342E+01
DAV: 7 -0.143033969436E+04 0.18026E+02 -0.48708E+01 1052 0.115E+01 0.160E+01
DAV: 8 -0.142853911512E+04 0.18006E+01 -0.10611E+01 1036 0.499E+00 0.582E+00
DAV: 9 -0.142848781950E+04 0.51296E-01 -0.12753E+00 1036 0.236E+00 0.195E+00
DAV: 10 -0.142848624101E+04 0.15785E-02 -0.33666E-01 980 0.113E+00 0.625E-01
DAV: 11 -0.142849321521E+04 -0.69742E-02 -0.62306E-02 1012 0.460E-01 0.344E-01
DAV: 12 -0.142849466078E+04 -0.14456E-02 -0.95134E-03 1004 0.235E-01 0.202E-01
DAV: 13 -0.142849349154E+04 0.11692E-02 -0.41378E-03 1020 0.181E-01 0.119E-01
DAV: 14 -0.142849191314E+04 0.15784E-02 -0.23195E-03 996 0.132E-01 0.632E-02
DAV: 15 -0.142849134833E+04 0.56481E-03 -0.11452E-03 1068 0.810E-02 0.384E-02
DAV: 16 -0.142849119516E+04 0.15317E-03 -0.23820E-04 1076 0.399E-02 0.239E-02
DAV: 17 -0.142849114332E+04 0.51834E-04 -0.38968E-05 980 0.226E-02 0.120E-02
DAV: 18 -0.142849111873E+04 0.24591E-04 -0.87163E-06 748 0.202E-02 0.634E-03
DAV: 19 -0.142849111309E+04 0.56461E-05 -0.32953E-05 964 0.145E-02
1 F= -.14284911E+04 E0= -.14285085E+04 d E =-.142849E+04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841715099E+04 0.73968E-01 -0.78783E+00 916 0.479E+00 0.776E-01
DAV: 2 -0.142843591381E+04 -0.18763E-01 -0.28875E-01 1084 0.819E-01 0.526E-01
DAV: 3 -0.142843236949E+04 0.35443E-02 -0.11797E-02 1044 0.222E-01 0.332E-01
DAV: 4 -0.142843091207E+04 0.14574E-02 -0.59288E-03 1004 0.151E-01 0.131E-01
DAV: 5 -0.142843086176E+04 0.50316E-04 -0.15984E-03 1044 0.736E-02 0.571E-02
DAV: 6 -0.142843084207E+04 0.19690E-04 -0.21276E-04 1044 0.289E-02 0.244E-02
DAV: 7 -0.142843082580E+04 0.16263E-04 -0.46428E-05 1020 0.173E-02 0.122E-02
DAV: 8 -0.142843081473E+04 0.11072E-04 -0.72817E-06 620 0.121E-02 0.603E-03
DAV: 9 -0.142843080604E+04 0.86975E-05 -0.80511E-06 684 0.121E-02
2 F= -.14284308E+04 E0= -.14284466E+04 d E =0.603071E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848743634E+04 -0.56622E-01 -0.48200E+00 900 0.375E+00 0.602E-01
DAV: 2 -0.142849916272E+04 -0.11726E-01 -0.17074E-01 1076 0.639E-01 0.411E-01
DAV: 3 -0.142849703957E+04 0.21231E-02 -0.69787E-03 1060 0.170E-01 0.261E-01
DAV: 4 -0.142849615133E+04 0.88824E-03 -0.35383E-03 1004 0.118E-01 0.106E-01
DAV: 5 -0.142849612096E+04 0.30374E-04 -0.99883E-04 1028 0.582E-02 0.448E-02
DAV: 6 -0.142849611593E+04 0.50313E-05 -0.13363E-04 1052 0.210E-02 0.191E-02
DAV: 7 -0.142849610997E+04 0.59536E-05 -0.24528E-05 748 0.113E-02
3 F= -.14284961E+04 E0= -.14285127E+04 d E =-.499689E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849859543E+04 -0.24795E-02 -0.12935E+00 900 0.199E+00 0.302E-01
DAV: 2 -0.142850119808E+04 -0.26026E-02 -0.34846E-02 1020 0.297E-01 0.203E-01
DAV: 3 -0.142850081310E+04 0.38498E-03 -0.13412E-03 1052 0.815E-02 0.129E-01
DAV: 4 -0.142850076355E+04 0.49552E-04 -0.11827E-03 1004 0.647E-02 0.497E-02
DAV: 5 -0.142850075808E+04 0.54633E-05 -0.19895E-04 1036 0.297E-02 0.274E-02
DAV: 6 -0.142850075711E+04 0.97392E-06 -0.40311E-05 908 0.126E-02
4 F= -.14285008E+04 E0= -.14285173E+04 d E =-.464714E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850090075E+04 -0.14267E-03 -0.38268E-02 900 0.342E-01 0.498E-02
DAV: 2 -0.142850097242E+04 -0.71671E-04 -0.98864E-04 1020 0.500E-02 0.346E-02
DAV: 3 -0.142850096077E+04 0.11652E-04 -0.38189E-05 884 0.139E-02 0.221E-02
DAV: 4 -0.142850095932E+04 0.14478E-05 -0.35847E-05 844 0.112E-02
5 F= -.14285010E+04 E0= -.14285175E+04 d E =-.484935E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850156576E+04 -0.60499E-03 -0.72925E-01 900 0.145E+00 0.214E-01
DAV: 2 -0.142850310276E+04 -0.15370E-02 -0.20567E-02 1060 0.214E-01 0.124E-01
DAV: 3 -0.142850293380E+04 0.16897E-03 -0.66732E-04 1036 0.536E-02 0.753E-02
DAV: 4 -0.142850291638E+04 0.17419E-04 -0.37900E-04 1028 0.394E-02 0.337E-02
DAV: 5 -0.142850291721E+04 -0.82712E-06 -0.77389E-05 1012 0.185E-02
6 F= -.14285029E+04 E0= -.14285195E+04 d E =-.195788E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850310554E+04 -0.18916E-03 -0.47269E-02 900 0.370E-01 0.544E-02
DAV: 2 -0.142850319513E+04 -0.89596E-04 -0.13159E-03 1060 0.545E-02 0.321E-02
DAV: 3 -0.142850318265E+04 0.12483E-04 -0.50315E-05 940 0.143E-02 0.189E-02
DAV: 4 -0.142850318131E+04 0.13455E-05 -0.25375E-05 724 0.102E-02
7 F= -.14285032E+04 E0= -.14285198E+04 d E =-.222198E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850402825E+04 -0.84560E-03 -0.11442E-01 900 0.582E-01 0.790E-02
DAV: 2 -0.142850424828E+04 -0.22002E-03 -0.28796E-03 1044 0.834E-02 0.471E-02
DAV: 3 -0.142850423329E+04 0.14993E-04 -0.10475E-04 1068 0.193E-02 0.285E-02
DAV: 4 -0.142850423128E+04 0.20083E-05 -0.34555E-05 804 0.122E-02
8 F= -.14285042E+04 E0= -.14285208E+04 d E =-.104997E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850432051E+04 -0.87220E-04 -0.26205E-02 900 0.278E-01 0.415E-02
DAV: 2 -0.142850436911E+04 -0.48600E-04 -0.65807E-04 1052 0.403E-02 0.239E-02
DAV: 3 -0.142850436572E+04 0.33836E-05 -0.23250E-05 684 0.988E-03
9 F= -.14285044E+04 E0= -.14285209E+04 d E =-.118442E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850499883E+04 -0.62973E-03 -0.12627E-01 900 0.608E-01 0.832E-02
DAV: 2 -0.142850523889E+04 -0.24006E-03 -0.31462E-03 1028 0.856E-02 0.548E-02
DAV: 3 -0.142850522043E+04 0.18457E-04 -0.99493E-05 1092 0.206E-02 0.348E-02
DAV: 4 -0.142850521746E+04 0.29716E-05 -0.63040E-05 932 0.156E-02
10 F= -.14285052E+04 E0= -.14285218E+04 d E =-.851736E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850525964E+04 -0.39212E-04 -0.14996E-02 900 0.210E-01 0.310E-02
DAV: 2 -0.142850528933E+04 -0.29689E-04 -0.39047E-04 1028 0.305E-02 0.204E-02
DAV: 3 -0.142850528685E+04 0.24851E-05 -0.11008E-05 548 0.765E-03
11 F= -.14285053E+04 E0= -.14285219E+04 d E =-.921123E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850576526E+04 -0.47593E-03 -0.11125E-01 900 0.565E-01 0.780E-02
DAV: 2 -0.142850598518E+04 -0.21992E-03 -0.27615E-03 1028 0.779E-02 0.446E-02
DAV: 3 -0.142850597418E+04 0.11001E-04 -0.84521E-05 1020 0.174E-02 0.266E-02
DAV: 4 -0.142850597478E+04 -0.59520E-06 -0.31040E-05 804 0.122E-02
12 F= -.14285060E+04 E0= -.14285226E+04 d E =-.687933E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850602880E+04 -0.54614E-04 -0.35274E-02 900 0.318E-01 0.455E-02
DAV: 2 -0.142850609873E+04 -0.69928E-04 -0.88269E-04 1028 0.441E-02 0.253E-02
DAV: 3 -0.142850609513E+04 0.35969E-05 -0.24280E-05 708 0.993E-03
13 F= -.14285061E+04 E0= -.14285227E+04 d E =-.808283E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850641068E+04 -0.31196E-03 -0.53841E-02 900 0.395E-01 0.554E-02
DAV: 2 -0.142850650551E+04 -0.94824E-04 -0.12986E-03 1028 0.562E-02 0.351E-02
DAV: 3 -0.142850649654E+04 0.89692E-05 -0.42346E-05 876 0.144E-02
14 F= -.14285065E+04 E0= -.14285231E+04 d E =-.401411E-03