./Stage_1/0.005_-e4 OSZICAR.out output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
Status:
finished
N E dE d eps ncg rms rms(c)
DAV: 1 0.393771917039E+04 0.39377E+04 -0.28976E+05 896 0.111E+03
DAV: 2 -0.105554927057E+04 -0.49933E+04 -0.47990E+04 1160 0.297E+02
DAV: 3 -0.152696626083E+04 -0.47142E+03 -0.46644E+03 1032 0.968E+01
DAV: 4 -0.153882832664E+04 -0.11862E+02 -0.11815E+02 1112 0.165E+01
DAV: 5 -0.153920069819E+04 -0.37237E+00 -0.37194E+00 1112 0.270E+00 0.627E+01
DAV: 6 -0.144836907094E+04 0.90832E+02 -0.17350E+02 1000 0.196E+01 0.342E+01
DAV: 7 -0.143033793560E+04 0.18031E+02 -0.48444E+01 1056 0.114E+01 0.160E+01
DAV: 8 -0.142854112762E+04 0.17968E+01 -0.10597E+01 1048 0.496E+00 0.583E+00
DAV: 9 -0.142848815247E+04 0.52975E-01 -0.12703E+00 1056 0.235E+00 0.195E+00
DAV: 10 -0.142848628035E+04 0.18721E-02 -0.33684E-01 992 0.113E+00 0.629E-01
DAV: 11 -0.142849320665E+04 -0.69263E-02 -0.62149E-02 1008 0.458E-01 0.346E-01
DAV: 12 -0.142849468379E+04 -0.14771E-02 -0.93676E-03 1032 0.232E-01 0.207E-01
DAV: 13 -0.142849350815E+04 0.11756E-02 -0.41545E-03 1008 0.182E-01 0.118E-01
DAV: 14 -0.142849190129E+04 0.16069E-02 -0.23857E-03 1016 0.134E-01 0.630E-02
DAV: 15 -0.142849134880E+04 0.55249E-03 -0.11927E-03 1080 0.813E-02 0.387E-02
DAV: 16 -0.142849119594E+04 0.15287E-03 -0.22850E-04 1080 0.390E-02 0.237E-02
DAV: 17 -0.142849114257E+04 0.53367E-04 -0.36873E-05 1000 0.227E-02 0.117E-02
DAV: 18 -0.142849111859E+04 0.23981E-04 -0.10251E-05 776 0.201E-02 0.632E-03
DAV: 19 -0.142849111287E+04 0.57165E-05 -0.31763E-05 976 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 -0.142841720387E+04 0.73915E-01 -0.78732E+00 912 0.476E+00 0.776E-01
DAV: 2 -0.142843590469E+04 -0.18701E-01 -0.28809E-01 1096 0.813E-01 0.525E-01
DAV: 3 -0.142843236184E+04 0.35428E-02 -0.11719E-02 1056 0.220E-01 0.332E-01
DAV: 4 -0.142843091000E+04 0.14518E-02 -0.58913E-03 1008 0.150E-01 0.131E-01
DAV: 5 -0.142843085924E+04 0.50757E-04 -0.15885E-03 1056 0.731E-02 0.571E-02
DAV: 6 -0.142843083982E+04 0.19425E-04 -0.21116E-04 1056 0.286E-02 0.244E-02
DAV: 7 -0.142843082363E+04 0.16191E-04 -0.46089E-05 1032 0.171E-02 0.122E-02
DAV: 8 -0.142843081262E+04 0.11012E-04 -0.71640E-06 632 0.120E-02 0.601E-03
DAV: 9 -0.142843080397E+04 0.86444E-05 -0.78817E-06 696 0.120E-02
2 F= -.14284308E+04 E0= -.14284466E+04 d E =0.603089E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848747045E+04 -0.56658E-01 -0.48170E+00 912 0.373E+00 0.603E-01
DAV: 2 -0.142849916042E+04 -0.11690E-01 -0.17035E-01 1088 0.635E-01 0.411E-01
DAV: 3 -0.142849703704E+04 0.21234E-02 -0.69261E-03 1072 0.168E-01 0.261E-01
DAV: 4 -0.142849615180E+04 0.88524E-03 -0.35209E-03 1008 0.117E-01 0.106E-01
DAV: 5 -0.142849612101E+04 0.30795E-04 -0.99319E-04 1048 0.578E-02 0.448E-02
DAV: 6 -0.142849611607E+04 0.49373E-05 -0.13258E-04 1040 0.208E-02 0.190E-02
DAV: 7 -0.142849611015E+04 0.59144E-05 -0.24726E-05 768 0.112E-02
3 F= -.14284961E+04 E0= -.14285127E+04 d E =-.499728E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849860063E+04 -0.24846E-02 -0.12925E+00 912 0.197E+00 0.302E-01
DAV: 2 -0.142850119753E+04 -0.25969E-02 -0.34797E-02 1032 0.295E-01 0.203E-01
DAV: 3 -0.142850081304E+04 0.38449E-03 -0.13325E-03 1048 0.810E-02 0.129E-01
DAV: 4 -0.142850076490E+04 0.48133E-04 -0.11794E-03 1008 0.642E-02 0.499E-02
DAV: 5 -0.142850075885E+04 0.60558E-05 -0.19730E-04 1064 0.296E-02 0.275E-02
DAV: 6 -0.142850075790E+04 0.95140E-06 -0.40687E-05 920 0.126E-02
4 F= -.14285008E+04 E0= -.14285173E+04 d E =-.464774E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850090160E+04 -0.14275E-03 -0.38230E-02 912 0.339E-01 0.498E-02
DAV: 2 -0.142850097318E+04 -0.71582E-04 -0.98794E-04 1032 0.497E-02 0.345E-02
DAV: 3 -0.142850096152E+04 0.11661E-04 -0.37895E-05 872 0.138E-02 0.221E-02
DAV: 4 -0.142850096012E+04 0.14020E-05 -0.36075E-05 864 0.112E-02
5 F= -.14285010E+04 E0= -.14285175E+04 d E =-.484996E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850156650E+04 -0.60498E-03 -0.72959E-01 912 0.145E+00 0.214E-01
DAV: 2 -0.142850310118E+04 -0.15347E-02 -0.20551E-02 1072 0.212E-01 0.124E-01
DAV: 3 -0.142850293220E+04 0.16897E-03 -0.66476E-04 1032 0.532E-02 0.753E-02
DAV: 4 -0.142850291509E+04 0.17117E-04 -0.37641E-04 1056 0.390E-02 0.337E-02
DAV: 5 -0.142850291586E+04 -0.77301E-06 -0.76534E-05 1024 0.183E-02
6 F= -.14285029E+04 E0= -.14285195E+04 d E =-.195574E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850310544E+04 -0.19036E-03 -0.47511E-02 912 0.369E-01 0.546E-02
DAV: 2 -0.142850319536E+04 -0.89918E-04 -0.13214E-03 1072 0.543E-02 0.322E-02
DAV: 3 -0.142850318283E+04 0.12529E-04 -0.50453E-05 960 0.143E-02 0.190E-02
DAV: 4 -0.142850318149E+04 0.13469E-05 -0.25095E-05 736 0.101E-02
7 F= -.14285032E+04 E0= -.14285198E+04 d E =-.222137E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850402904E+04 -0.84621E-03 -0.11454E-01 912 0.579E-01 0.790E-02
DAV: 2 -0.142850424877E+04 -0.21973E-03 -0.28785E-03 1056 0.829E-02 0.471E-02
DAV: 3 -0.142850423378E+04 0.14996E-04 -0.10413E-04 1072 0.192E-02 0.285E-02
DAV: 4 -0.142850423180E+04 0.19801E-05 -0.34301E-05 816 0.121E-02
8 F= -.14285042E+04 E0= -.14285208E+04 d E =-.105031E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850432079E+04 -0.87014E-04 -0.26133E-02 912 0.276E-01 0.415E-02
DAV: 2 -0.142850436912E+04 -0.48335E-04 -0.65524E-04 1064 0.400E-02 0.239E-02
DAV: 3 -0.142850436576E+04 0.33664E-05 -0.23065E-05 688 0.980E-03
9 F= -.14285044E+04 E0= -.14285209E+04 d E =-.118427E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850499935E+04 -0.63022E-03 -0.12630E-01 912 0.605E-01 0.833E-02
DAV: 2 -0.142850523903E+04 -0.23968E-03 -0.31431E-03 1040 0.851E-02 0.548E-02
DAV: 3 -0.142850522055E+04 0.18475E-04 -0.98747E-05 1104 0.205E-02 0.347E-02
DAV: 4 -0.142850521761E+04 0.29444E-05 -0.62455E-05 944 0.154E-02
10 F= -.14285052E+04 E0= -.14285218E+04 d E =-.851849E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850525978E+04 -0.39224E-04 -0.15050E-02 912 0.209E-01 0.310E-02
DAV: 2 -0.142850528950E+04 -0.29723E-04 -0.39106E-04 1040 0.303E-02 0.204E-02
DAV: 3 -0.142850528701E+04 0.24857E-05 -0.10967E-05 544 0.760E-03
11 F= -.14285053E+04 E0= -.14285219E+04 d E =-.921256E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850576589E+04 -0.47639E-03 -0.11124E-01 912 0.561E-01 0.780E-02
DAV: 2 -0.142850598528E+04 -0.21940E-03 -0.27568E-03 1040 0.774E-02 0.445E-02
DAV: 3 -0.142850597429E+04 0.10992E-04 -0.83904E-05 1032 0.173E-02 0.266E-02
DAV: 4 -0.142850597492E+04 -0.62496E-06 -0.30776E-05 816 0.121E-02
12 F= -.14285060E+04 E0= -.14285226E+04 d E =-.687903E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850602900E+04 -0.54704E-04 -0.35323E-02 912 0.316E-01 0.455E-02
DAV: 2 -0.142850609886E+04 -0.69860E-04 -0.88223E-04 1032 0.439E-02 0.253E-02
DAV: 3 -0.142850609527E+04 0.35818E-05 -0.24211E-05 712 0.986E-03
13 F= -.14285061E+04 E0= -.14285227E+04 d E =-.808260E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850641118E+04 -0.31233E-03 -0.53704E-02 912 0.392E-01 0.554E-02
DAV: 2 -0.142850650552E+04 -0.94340E-04 -0.12932E-03 1040 0.558E-02 0.350E-02
DAV: 3 -0.142850649659E+04 0.89315E-05 -0.41927E-05 888 0.143E-02
14 F= -.14285065E+04 E0= -.14285231E+04 d E =-.401317E-03