./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 0.396246837073E+04 0.39625E+04 -0.28982E+05 890 0.112E+03
DAV: 2 -0.105171978976E+04 -0.50142E+04 -0.48329E+04 1132 0.299E+02
DAV: 3 -0.152636520470E+04 -0.47465E+03 -0.46955E+03 1020 0.976E+01
DAV: 4 -0.153868070529E+04 -0.12316E+02 -0.12260E+02 1100 0.168E+01
DAV: 5 -0.153904882132E+04 -0.36812E+00 -0.36769E+00 1116 0.274E+00 0.627E+01
DAV: 6 -0.144832834475E+04 0.90720E+02 -0.17464E+02 988 0.198E+01 0.341E+01
DAV: 7 -0.143033573793E+04 0.17993E+02 -0.48671E+01 1060 0.115E+01 0.159E+01
DAV: 8 -0.142853940880E+04 0.17963E+01 -0.10621E+01 1036 0.500E+00 0.583E+00
DAV: 9 -0.142848899534E+04 0.50413E-01 -0.13148E+00 1052 0.238E+00 0.198E+00
DAV: 10 -0.142848590726E+04 0.30881E-02 -0.34350E-01 980 0.115E+00 0.695E-01
DAV: 11 -0.142849269536E+04 -0.67881E-02 -0.79675E-02 1012 0.494E-01 0.397E-01
DAV: 12 -0.142849361828E+04 -0.92292E-03 -0.10928E-02 988 0.241E-01 0.230E-01
DAV: 13 -0.142849266747E+04 0.95081E-03 -0.61788E-03 956 0.213E-01 0.111E-01
DAV: 14 -0.142849101904E+04 0.16484E-02 -0.32764E-03 1084 0.154E-01 0.681E-02
DAV: 15 -0.142849050368E+04 0.51537E-03 -0.14138E-03 1028 0.860E-02 0.419E-02
DAV: 16 -0.142849032988E+04 0.17380E-03 -0.21231E-04 1068 0.377E-02 0.247E-02
DAV: 17 -0.142849025430E+04 0.75579E-04 -0.35754E-05 1004 0.272E-02 0.121E-02
DAV: 18 -0.142849022435E+04 0.29951E-04 -0.25427E-05 964 0.235E-02 0.713E-03
DAV: 19 -0.142849021361E+04 0.10738E-04 -0.33400E-05 996 0.183E-02 0.565E-03
DAV: 20 -0.142849020920E+04 0.44105E-05 -0.12190E-05 716 0.103E-02
1 F= -.14284902E+04 E0= -.14285071E+04 d E =-.142849E+04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142837904499E+04 0.11117E+00 -0.11586E+01 908 0.578E+00 0.957E-01
DAV: 2 -0.142840943571E+04 -0.30391E-01 -0.42500E-01 1052 0.971E-01 0.606E-01
DAV: 3 -0.142840415244E+04 0.52833E-02 -0.17051E-02 1052 0.258E-01 0.355E-01
DAV: 4 -0.142840287633E+04 0.12761E-02 -0.72126E-03 1028 0.166E-01 0.143E-01
DAV: 5 -0.142840284233E+04 0.34002E-04 -0.13574E-03 1044 0.762E-02 0.649E-02
DAV: 6 -0.142840283028E+04 0.12049E-04 -0.31163E-04 1028 0.353E-02 0.320E-02
DAV: 7 -0.142840280793E+04 0.22356E-04 -0.65390E-05 1020 0.195E-02 0.163E-02
DAV: 8 -0.142840279742E+04 0.10507E-04 -0.21906E-05 756 0.137E-02 0.622E-03
DAV: 9 -0.142840279231E+04 0.51110E-05 -0.93952E-06 652 0.941E-03
2 F= -.14284028E+04 E0= -.14284181E+04 d E =0.874169E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848113891E+04 -0.78341E-01 -0.72797E+00 900 0.458E+00 0.749E-01
DAV: 2 -0.142850073395E+04 -0.19595E-01 -0.27073E-01 1052 0.770E-01 0.482E-01
DAV: 3 -0.142849739714E+04 0.33368E-02 -0.10634E-02 1060 0.200E-01 0.285E-01
DAV: 4 -0.142849656700E+04 0.83014E-03 -0.44234E-03 1036 0.130E-01 0.107E-01
DAV: 5 -0.142849657245E+04 -0.54496E-05 -0.85916E-04 1060 0.588E-02 0.421E-02
DAV: 6 -0.142849656660E+04 0.58567E-05 -0.13777E-04 1012 0.217E-02 0.222E-02
DAV: 7 -0.142849655766E+04 0.89361E-05 -0.22387E-05 660 0.123E-02
3 F= -.14284966E+04 E0= -.14285127E+04 d E =-.634846E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849898668E+04 -0.24201E-02 -0.16975E+00 900 0.228E+00 0.366E-01
DAV: 2 -0.142850283956E+04 -0.38529E-02 -0.51336E-02 1020 0.358E-01 0.250E-01
DAV: 3 -0.142850220623E+04 0.63333E-03 -0.18004E-03 1036 0.954E-02 0.158E-01
DAV: 4 -0.142850212930E+04 0.76930E-04 -0.17437E-03 1012 0.759E-02 0.569E-02
DAV: 5 -0.142850212582E+04 0.34725E-05 -0.25247E-04 1076 0.339E-02 0.300E-02
DAV: 6 -0.142850212533E+04 0.49417E-06 -0.51810E-05 932 0.135E-02
4 F= -.14285021E+04 E0= -.14285181E+04 d E =-.556767E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850243108E+04 -0.30526E-03 -0.80251E-02 900 0.495E-01 0.767E-02
DAV: 2 -0.142850259970E+04 -0.16862E-03 -0.23286E-03 1020 0.763E-02 0.539E-02
DAV: 3 -0.142850256953E+04 0.30173E-04 -0.84191E-05 1044 0.203E-02 0.343E-02
DAV: 4 -0.142850256545E+04 0.40807E-05 -0.77250E-05 964 0.159E-02
5 F= -.14285026E+04 E0= -.14285186E+04 d E =-.600779E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850273268E+04 -0.16315E-03 -0.10221E+00 900 0.173E+00 0.263E-01
DAV: 2 -0.142850480080E+04 -0.20681E-02 -0.29210E-02 1060 0.261E-01 0.156E-01
DAV: 3 -0.142850450145E+04 0.29935E-03 -0.10502E-03 1044 0.709E-02 0.954E-02
DAV: 4 -0.142850448314E+04 0.18313E-04 -0.75075E-04 1044 0.548E-02 0.437E-02
DAV: 5 -0.142850448488E+04 -0.17485E-05 -0.16816E-04 1020 0.270E-02 0.251E-02
DAV: 6 -0.142850448350E+04 0.13826E-05 -0.35844E-05 836 0.119E-02
6 F= -.14285045E+04 E0= -.14285208E+04 d E =-.191805E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850501313E+04 -0.52824E-03 -0.12386E-01 900 0.602E-01 0.905E-02
DAV: 2 -0.142850526166E+04 -0.24853E-03 -0.35347E-03 1060 0.907E-02 0.537E-02
DAV: 3 -0.142850522498E+04 0.36681E-04 -0.12310E-04 1052 0.241E-02 0.329E-02
DAV: 4 -0.142850522323E+04 0.17430E-05 -0.88388E-05 1012 0.180E-02
7 F= -.14285052E+04 E0= -.14285215E+04 d E =-.265778E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850597956E+04 -0.75458E-03 -0.93170E-02 908 0.529E-01 0.709E-02
DAV: 2 -0.142850616463E+04 -0.18508E-03 -0.24173E-03 1044 0.766E-02 0.444E-02
DAV: 3 -0.142850614748E+04 0.17150E-04 -0.95377E-05 1060 0.179E-02 0.263E-02
DAV: 4 -0.142850614303E+04 0.44569E-05 -0.29894E-05 764 0.116E-02
8 F= -.14285061E+04 E0= -.14285223E+04 d E =-.919793E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850618842E+04 -0.40936E-04 -0.82850E-03 908 0.157E-01 0.235E-02
DAV: 2 -0.142850620456E+04 -0.16140E-04 -0.21349E-04 1052 0.229E-02 0.139E-02
DAV: 3 -0.142850620296E+04 0.16023E-05 -0.71337E-06 540 0.558E-03
9 F= -.14285062E+04 E0= -.14285224E+04 d E =-.979724E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850682129E+04 -0.61673E-03 -0.76093E-02 900 0.475E-01 0.637E-02
DAV: 2 -0.142850696624E+04 -0.14495E-03 -0.18482E-03 1028 0.661E-02 0.430E-02
DAV: 3 -0.142850695338E+04 0.12854E-04 -0.55549E-05 972 0.154E-02 0.273E-02
DAV: 4 -0.142850695079E+04 0.25883E-05 -0.38211E-05 836 0.119E-02
10 F= -.14285070E+04 E0= -.14285230E+04 d E =-.747837E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850704783E+04 -0.94445E-04 -0.36296E-02 900 0.328E-01 0.455E-02
DAV: 2 -0.142850711902E+04 -0.71194E-04 -0.90507E-04 1028 0.465E-02 0.306E-02
DAV: 3 -0.142850711241E+04 0.66106E-05 -0.25466E-05 724 0.112E-02
11 F= -.14285071E+04 E0= -.14285232E+04 d E =-.909453E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850755225E+04 -0.43323E-03 -0.79780E-02 900 0.483E-01 0.665E-02
DAV: 2 -0.142850771014E+04 -0.15790E-03 -0.19810E-03 1028 0.674E-02 0.395E-02
DAV: 3 -0.142850770095E+04 0.91969E-05 -0.63675E-05 996 0.150E-02
12 F= -.14285077E+04 E0= -.14285237E+04 d E =-.588536E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850775543E+04 -0.45289E-04 -0.39161E-02 900 0.338E-01 0.500E-02
DAV: 2 -0.142850782520E+04 -0.69764E-04 -0.92107E-04 1028 0.461E-02 0.298E-02
DAV: 3 -0.142850782091E+04 0.42840E-05 -0.32584E-05 820 0.108E-02
13 F= -.14285078E+04 E0= -.14285239E+04 d E =-.708503E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850811879E+04 -0.29360E-03 -0.52676E-02 900 0.390E-01 0.524E-02
DAV: 2 -0.142850821114E+04 -0.92349E-04 -0.11969E-03 1020 0.530E-02 0.331E-02
DAV: 3 -0.142850820377E+04 0.73728E-05 -0.35696E-05 820 0.122E-02
14 F= -.14285082E+04 E0= -.14285242E+04 d E =-.382858E-03