./Stage_1/0.005_-e5 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 0.393494002564E+04 0.39349E+04 -0.28977E+05 896 0.111E+03
DAV: 2 -0.105045337216E+04 -0.49854E+04 -0.47901E+04 1136 0.297E+02
DAV: 3 -0.152647049777E+04 -0.47602E+03 -0.47084E+03 1024 0.971E+01
DAV: 4 -0.153874623003E+04 -0.12276E+02 -0.12216E+02 1096 0.167E+01
DAV: 5 -0.153914655071E+04 -0.40032E+00 -0.39983E+00 1136 0.281E+00 0.627E+01
DAV: 6 -0.144833402713E+04 0.90813E+02 -0.17358E+02 1000 0.196E+01 0.342E+01
DAV: 7 -0.143031135619E+04 0.18023E+02 -0.48557E+01 1064 0.114E+01 0.160E+01
DAV: 8 -0.142851105054E+04 0.18003E+01 -0.10572E+01 1048 0.496E+00 0.584E+00
DAV: 9 -0.142846040356E+04 0.50647E-01 -0.13212E+00 1056 0.237E+00 0.198E+00
DAV: 10 -0.142845707563E+04 0.33279E-02 -0.34796E-01 992 0.115E+00 0.718E-01
DAV: 11 -0.142846365013E+04 -0.65745E-02 -0.87642E-02 1016 0.502E-01 0.405E-01
DAV: 12 -0.142846464543E+04 -0.99530E-03 -0.11718E-02 1000 0.244E-01 0.233E-01
DAV: 13 -0.142846385295E+04 0.79249E-03 -0.63766E-03 968 0.212E-01 0.112E-01
DAV: 14 -0.142846222480E+04 0.16282E-02 -0.32771E-03 1072 0.152E-01 0.675E-02
DAV: 15 -0.142846168834E+04 0.53646E-03 -0.13973E-03 1032 0.858E-02 0.410E-02
DAV: 16 -0.142846152011E+04 0.16823E-03 -0.23084E-04 1080 0.377E-02 0.250E-02
DAV: 17 -0.142846144331E+04 0.76801E-04 -0.35398E-05 992 0.264E-02 0.127E-02
DAV: 18 -0.142846140570E+04 0.37611E-04 -0.24002E-05 936 0.256E-02 0.770E-03
DAV: 19 -0.142846138810E+04 0.17596E-04 -0.38676E-05 1040 0.226E-02 0.597E-03
DAV: 20 -0.142846138060E+04 0.75006E-05 -0.24305E-05 872 0.152E-02
1 F= -.14284614E+04 E0= -.14284777E+04 d E =-.142846E+04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142835502711E+04 0.10636E+00 -0.10557E+01 920 0.551E+00 0.892E-01
DAV: 2 -0.142838088574E+04 -0.25859E-01 -0.37175E-01 1088 0.915E-01 0.588E-01
DAV: 3 -0.142837609226E+04 0.47935E-02 -0.14433E-02 1032 0.231E-01 0.354E-01
DAV: 4 -0.142837465585E+04 0.14364E-02 -0.64441E-03 1032 0.161E-01 0.142E-01
DAV: 5 -0.142837457297E+04 0.82887E-04 -0.16451E-03 1056 0.798E-02 0.642E-02
DAV: 6 -0.142837456772E+04 0.52481E-05 -0.33838E-04 1032 0.344E-02 0.310E-02
DAV: 7 -0.142837455043E+04 0.17289E-04 -0.64413E-05 1016 0.176E-02 0.163E-02
DAV: 8 -0.142837454543E+04 0.49976E-05 -0.18755E-05 712 0.100E-02
2 F= -.14283745E+04 E0= -.14283912E+04 d E =0.868352E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845592705E+04 -0.81377E-01 -0.65774E+00 912 0.434E+00 0.706E-01
DAV: 2 -0.142847192840E+04 -0.16001E-01 -0.23047E-01 1096 0.720E-01 0.463E-01
DAV: 3 -0.142846896158E+04 0.29668E-02 -0.89062E-03 1040 0.182E-01 0.277E-01
DAV: 4 -0.142846810849E+04 0.85308E-03 -0.37946E-03 1040 0.126E-01 0.114E-01
DAV: 5 -0.142846804723E+04 0.61265E-04 -0.98789E-04 1040 0.631E-02 0.501E-02
DAV: 6 -0.142846804727E+04 -0.39647E-07 -0.21231E-04 1032 0.271E-02 0.242E-02
DAV: 7 -0.142846803653E+04 0.10742E-04 -0.39504E-05 952 0.138E-02 0.128E-02
DAV: 8 -0.142846803357E+04 0.29563E-05 -0.11892E-05 608 0.802E-03
3 F= -.14284680E+04 E0= -.14284843E+04 d E =-.665297E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847192858E+04 -0.38921E-02 -0.13938E+00 912 0.205E+00 0.309E-01
DAV: 2 -0.142847479694E+04 -0.28684E-02 -0.37336E-02 1040 0.301E-01 0.214E-01
DAV: 3 -0.142847439636E+04 0.40058E-03 -0.12980E-03 1072 0.781E-02 0.136E-01
DAV: 4 -0.142847431570E+04 0.80658E-04 -0.10776E-03 1008 0.620E-02 0.454E-02
DAV: 5 -0.142847431708E+04 -0.13775E-05 -0.18423E-04 1080 0.283E-02 0.233E-02
DAV: 6 -0.142847431571E+04 0.13627E-05 -0.32917E-05 792 0.110E-02
4 F= -.14284743E+04 E0= -.14284908E+04 d E =-.628214E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847439254E+04 -0.75463E-04 -0.19539E-02 912 0.243E-01 0.348E-02
DAV: 2 -0.142847442812E+04 -0.35582E-04 -0.49003E-04 1048 0.344E-02 0.251E-02
DAV: 3 -0.142847442200E+04 0.61225E-05 -0.15753E-05 648 0.894E-03
5 F= -.14284744E+04 E0= -.14284909E+04 d E =-.638843E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847682797E+04 -0.23999E-02 -0.53830E-01 912 0.124E+00 0.181E-01
DAV: 2 -0.142847792469E+04 -0.10967E-02 -0.14627E-02 1072 0.176E-01 0.106E-01
DAV: 3 -0.142847779655E+04 0.12814E-03 -0.44592E-04 1048 0.439E-02 0.641E-02
DAV: 4 -0.142847778809E+04 0.84536E-05 -0.29225E-04 1040 0.333E-02 0.244E-02
DAV: 5 -0.142847779113E+04 -0.30404E-05 -0.57653E-05 928 0.148E-02
6 F= -.14284778E+04 E0= -.14284942E+04 d E =-.336913E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847779729E+04 -0.92004E-05 -0.20167E-03 944 0.765E-02 0.139E-02
DAV: 2 -0.142847780188E+04 -0.45909E-05 -0.58926E-05 856 0.113E-02
7 F= -.14284778E+04 E0= -.14284942E+04 d E =-.337988E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847868649E+04 -0.88920E-03 -0.62414E-02 912 0.430E-01 0.607E-02
DAV: 2 -0.142847881458E+04 -0.12808E-03 -0.16748E-03 1072 0.627E-02 0.367E-02
DAV: 3 -0.142847880436E+04 0.10211E-04 -0.60203E-05 1048 0.146E-02 0.216E-02
DAV: 4 -0.142847880210E+04 0.22612E-05 -0.17667E-05 616 0.946E-03
8 F= -.14284788E+04 E0= -.14284951E+04 d E =-.100022E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847899834E+04 -0.19398E-03 -0.46511E-02 912 0.371E-01 0.530E-02
DAV: 2 -0.142847909335E+04 -0.95010E-04 -0.12423E-03 1072 0.541E-02 0.312E-02
DAV: 3 -0.142847908584E+04 0.75117E-05 -0.43058E-05 952 0.126E-02
9 F= -.14284791E+04 E0= -.14284954E+04 d E =-.128396E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847975689E+04 -0.66353E-03 -0.78088E-02 912 0.479E-01 0.675E-02
DAV: 2 -0.142847991298E+04 -0.15609E-03 -0.19936E-03 1056 0.672E-02 0.427E-02
DAV: 3 -0.142847990122E+04 0.11754E-04 -0.63497E-05 1016 0.158E-02 0.259E-02
DAV: 4 -0.142847989917E+04 0.20564E-05 -0.27074E-05 696 0.108E-02
10 F= -.14284799E+04 E0= -.14284961E+04 d E =-.813325E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847998582E+04 -0.84598E-04 -0.32446E-02 912 0.309E-01 0.441E-02
DAV: 2 -0.142848005188E+04 -0.66061E-04 -0.83959E-04 1048 0.437E-02 0.276E-02
DAV: 3 -0.142848004668E+04 0.52064E-05 -0.23677E-05 712 0.104E-02
11 F= -.14284800E+04 E0= -.14284963E+04 d E =-.960833E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848052148E+04 -0.46960E-03 -0.10187E-01 912 0.539E-01 0.767E-02
DAV: 2 -0.142848073173E+04 -0.21026E-03 -0.26417E-03 1048 0.764E-02 0.441E-02
DAV: 3 -0.142848072028E+04 0.11455E-04 -0.79276E-05 1024 0.170E-02 0.264E-02
DAV: 4 -0.142848072096E+04 -0.67856E-06 -0.35834E-05 848 0.121E-02
12 F= -.14284807E+04 E0= -.14284970E+04 d E =-.674282E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848076808E+04 -0.47803E-04 -0.21850E-02 912 0.249E-01 0.368E-02
DAV: 2 -0.142848081441E+04 -0.46330E-04 -0.57641E-04 1048 0.357E-02 0.205E-02
DAV: 3 -0.142848081173E+04 0.26865E-05 -0.14900E-05 656 0.805E-03
13 F= -.14284808E+04 E0= -.14284971E+04 d E =-.765049E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848111664E+04 -0.30223E-03 -0.51039E-02 912 0.382E-01 0.517E-02
DAV: 2 -0.142848121463E+04 -0.97989E-04 -0.12589E-03 1056 0.536E-02 0.322E-02
DAV: 3 -0.142848120684E+04 0.77917E-05 -0.35697E-05 832 0.121E-02
14 F= -.14284812E+04 E0= -.14284975E+04 d E =-.395115E-03