Stage_1/0.005_-e6 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 0.394063365399E+04 0.39406E+04 -0.28957E+05 896 0.111E+03
DAV: 2 -0.105543055807E+04 -0.49961E+04 -0.48052E+04 1144 0.298E+02
DAV: 3 -0.152663020468E+04 -0.47120E+03 -0.46620E+03 1032 0.969E+01
DAV: 4 -0.153866220573E+04 -0.12032E+02 -0.11976E+02 1104 0.166E+01
DAV: 5 -0.153903908102E+04 -0.37688E+00 -0.37631E+00 1096 0.276E+00 0.627E+01
DAV: 6 -0.144832344547E+04 0.90716E+02 -0.17359E+02 1000 0.196E+01 0.342E+01
DAV: 7 -0.143031456636E+04 0.18009E+02 -0.48271E+01 1056 0.114E+01 0.159E+01
DAV: 8 -0.142852333343E+04 0.17912E+01 -0.10631E+01 1048 0.498E+00 0.583E+00
DAV: 9 -0.142846983292E+04 0.53501E-01 -0.12920E+00 1056 0.237E+00 0.198E+00
DAV: 10 -0.142846751182E+04 0.23211E-02 -0.34838E-01 1000 0.114E+00 0.707E-01
DAV: 11 -0.142847399632E+04 -0.64845E-02 -0.79856E-02 1008 0.496E-01 0.403E-01
DAV: 12 -0.142847493380E+04 -0.93748E-03 -0.11205E-02 1008 0.241E-01 0.234E-01
DAV: 13 -0.142847404933E+04 0.88447E-03 -0.63053E-03 976 0.211E-01 0.112E-01
DAV: 14 -0.142847239306E+04 0.16563E-02 -0.32950E-03 1056 0.153E-01 0.679E-02
DAV: 15 -0.142847184553E+04 0.54753E-03 -0.14479E-03 1048 0.876E-02 0.419E-02
DAV: 16 -0.142847166418E+04 0.18135E-03 -0.24105E-04 1072 0.399E-02 0.249E-02
DAV: 17 -0.142847158580E+04 0.78382E-04 -0.44569E-05 1024 0.278E-02 0.130E-02
DAV: 18 -0.142847154633E+04 0.39471E-04 -0.26579E-05 968 0.264E-02 0.765E-03
DAV: 19 -0.142847152902E+04 0.17314E-04 -0.44049E-05 1064 0.226E-02 0.619E-03
DAV: 20 -0.142847152233E+04 0.66824E-05 -0.25157E-05 848 0.142E-02
1 F= -.14284715E+04 E0= -.14284877E+04 d E =-.142847E+04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142835769230E+04 0.11384E+00 -0.11851E+01 920 0.583E+00 0.959E-01
DAV: 2 -0.142838922549E+04 -0.31533E-01 -0.43729E-01 1080 0.979E-01 0.615E-01
DAV: 3 -0.142838377204E+04 0.54535E-02 -0.16262E-02 1056 0.253E-01 0.368E-01
DAV: 4 -0.142838238393E+04 0.13881E-02 -0.74951E-03 1048 0.171E-01 0.144E-01
DAV: 5 -0.142838237699E+04 0.69334E-05 -0.15439E-03 1048 0.800E-02 0.663E-02
DAV: 6 -0.142838237076E+04 0.62309E-05 -0.30320E-04 1032 0.342E-02 0.327E-02
DAV: 7 -0.142838235078E+04 0.19985E-04 -0.60155E-05 1016 0.178E-02 0.167E-02
DAV: 8 -0.142838234541E+04 0.53654E-05 -0.21427E-05 704 0.106E-02
2 F= -.14283823E+04 E0= -.14283994E+04 d E =0.891769E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846291686E+04 -0.80566E-01 -0.74486E+00 920 0.461E+00 0.765E-01
DAV: 2 -0.142848232637E+04 -0.19410E-01 -0.27129E-01 1056 0.776E-01 0.486E-01
DAV: 3 -0.142847897665E+04 0.33497E-02 -0.10500E-02 1064 0.205E-01 0.289E-01
DAV: 4 -0.142847818211E+04 0.79454E-03 -0.45276E-03 1048 0.135E-01 0.129E-01
DAV: 5 -0.142847812229E+04 0.59820E-04 -0.96147E-04 1056 0.662E-02 0.569E-02
DAV: 6 -0.142847812842E+04 -0.61284E-05 -0.25900E-04 1016 0.298E-02 0.275E-02
DAV: 7 -0.142847811501E+04 0.13408E-04 -0.45914E-05 976 0.151E-02 0.139E-02
DAV: 8 -0.142847811242E+04 0.25856E-05 -0.15359E-05 616 0.891E-03
3 F= -.14284781E+04 E0= -.14284944E+04 d E =-.659009E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848033744E+04 -0.22224E-02 -0.17594E+00 912 0.231E+00 0.374E-01
DAV: 2 -0.142848431379E+04 -0.39764E-02 -0.53466E-02 1024 0.363E-01 0.256E-01
DAV: 3 -0.142848365393E+04 0.65987E-03 -0.19338E-03 1032 0.969E-02 0.162E-01
DAV: 4 -0.142848356323E+04 0.90701E-04 -0.17634E-03 1024 0.757E-02 0.575E-02
DAV: 5 -0.142848355868E+04 0.45505E-05 -0.25630E-04 1096 0.337E-02 0.285E-02
DAV: 6 -0.142848355727E+04 0.14048E-05 -0.48955E-05 952 0.130E-02
4 F= -.14284836E+04 E0= -.14285003E+04 d E =-.544485E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848400192E+04 -0.44324E-03 -0.10642E-01 912 0.567E-01 0.892E-02
DAV: 2 -0.142848423093E+04 -0.22902E-03 -0.31239E-03 1032 0.877E-02 0.626E-02
DAV: 3 -0.142848419109E+04 0.39841E-04 -0.11474E-04 1040 0.234E-02 0.399E-02
DAV: 4 -0.142848418475E+04 0.63477E-05 -0.99590E-05 1008 0.181E-02
5 F= -.14284842E+04 E0= -.14285009E+04 d E =-.607232E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848527542E+04 -0.10843E-02 -0.94579E-01 912 0.165E+00 0.255E-01
DAV: 2 -0.142848715338E+04 -0.18780E-02 -0.26921E-02 1072 0.250E-01 0.152E-01
DAV: 3 -0.142848686622E+04 0.28716E-03 -0.95110E-04 1048 0.684E-02 0.934E-02
DAV: 4 -0.142848685145E+04 0.14766E-04 -0.70528E-04 1048 0.531E-02 0.435E-02
DAV: 5 -0.142848685323E+04 -0.17772E-05 -0.15854E-04 1016 0.267E-02 0.247E-02
DAV: 6 -0.142848685171E+04 0.15237E-05 -0.35347E-05 848 0.120E-02
6 F= -.14284869E+04 E0= -.14285033E+04 d E =-.266696E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848711110E+04 -0.25787E-03 -0.64346E-02 912 0.431E-01 0.653E-02
DAV: 2 -0.142848723970E+04 -0.12860E-03 -0.18203E-03 1072 0.650E-02 0.389E-02
DAV: 3 -0.142848722034E+04 0.19368E-04 -0.63584E-05 1040 0.174E-02 0.238E-02
DAV: 4 -0.142848721890E+04 0.14362E-05 -0.45549E-05 912 0.128E-02
7 F= -.14284872E+04 E0= -.14285036E+04 d E =-.303415E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848798063E+04 -0.76030E-03 -0.87147E-02 912 0.509E-01 0.706E-02
DAV: 2 -0.142848816072E+04 -0.18009E-03 -0.23682E-03 1072 0.755E-02 0.437E-02
DAV: 3 -0.142848814433E+04 0.16393E-04 -0.91830E-05 1048 0.173E-02 0.261E-02
DAV: 4 -0.142848814033E+04 0.40029E-05 -0.29793E-05 816 0.113E-02
8 F= -.14284881E+04 E0= -.14285045E+04 d E =-.921428E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848818617E+04 -0.41840E-04 -0.80302E-03 912 0.154E-01 0.242E-02
DAV: 2 -0.142848820217E+04 -0.15998E-04 -0.21701E-04 1072 0.231E-02 0.142E-02
DAV: 3 -0.142848820063E+04 0.15372E-05 -0.77038E-06 568 0.563E-03
9 F= -.14284882E+04 E0= -.14285046E+04 d E =-.981732E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848884240E+04 -0.64023E-03 -0.81218E-02 912 0.487E-01 0.681E-02
DAV: 2 -0.142848899639E+04 -0.15399E-03 -0.19916E-03 1040 0.684E-02 0.447E-02
DAV: 3 -0.142848898254E+04 0.13853E-04 -0.63752E-05 1040 0.166E-02 0.281E-02
DAV: 4 -0.142848897995E+04 0.25864E-05 -0.39207E-05 832 0.121E-02
10 F= -.14284890E+04 E0= -.14285055E+04 d E =-.779321E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848907530E+04 -0.92760E-04 -0.36315E-02 912 0.325E-01 0.472E-02
DAV: 2 -0.142848914578E+04 -0.70484E-04 -0.91391E-04 1032 0.465E-02 0.309E-02
DAV: 3 -0.142848913897E+04 0.68083E-05 -0.27549E-05 744 0.116E-02
11 F= -.14284891E+04 E0= -.14285057E+04 d E =-.938343E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848961084E+04 -0.46505E-03 -0.65572E-02 912 0.435E-01 0.615E-02
DAV: 2 -0.142848973879E+04 -0.12796E-03 -0.16084E-03 1048 0.603E-02 0.364E-02
DAV: 3 -0.142848973090E+04 0.78949E-05 -0.49632E-05 968 0.139E-02
12 F= -.14284897E+04 E0= -.14285063E+04 d E =-.591926E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848981134E+04 -0.72550E-04 -0.66342E-02 912 0.437E-01 0.635E-02
DAV: 2 -0.142848993401E+04 -0.12266E-03 -0.15727E-03 1048 0.597E-02 0.376E-02
DAV: 3 -0.142848992605E+04 0.79504E-05 -0.50263E-05 960 0.140E-02
13 F= -.14284899E+04 E0= -.14285065E+04 d E =-.787081E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849021813E+04 -0.28412E-03 -0.41226E-02 912 0.343E-01 0.495E-02
DAV: 2 -0.142849028699E+04 -0.68861E-04 -0.93115E-04 1032 0.468E-02 0.300E-02
DAV: 3 -0.142849028158E+04 0.54071E-05 -0.29586E-05 760 0.116E-02
14 F= -.14284903E+04 E0= -.14285069E+04 d E =-.355527E-03