iterations/neb0_image04_iter47_OSZICAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
N E dE d eps ncg rms rms(c)
DAV: 1 0.371145811739E+03 0.37115E+03 -0.14314E+04 632 0.799E+02
DAV: 2 0.487839252869E+01 -0.36627E+03 -0.35356E+03 861 0.195E+02
DAV: 3 -0.950599802860E+02 -0.99938E+02 -0.99593E+02 677 0.116E+02
DAV: 4 -0.995873473575E+02 -0.45274E+01 -0.45108E+01 712 0.282E+01
DAV: 5 -0.996772566455E+02 -0.89909E-01 -0.89863E-01 728 0.356E+00 0.223E+01
DAV: 6 -0.911563103463E+02 0.85209E+01 -0.30059E+01 703 0.296E+01 0.116E+01
DAV: 7 -0.902976668110E+02 0.85864E+00 -0.17450E+00 712 0.633E+00 0.484E+00
DAV: 8 -0.898927607296E+02 0.40491E+00 -0.58538E-01 704 0.439E+00 0.167E+00
DAV: 9 -0.897992911328E+02 0.93470E-01 -0.12486E-01 712 0.198E+00 0.489E-01
DAV: 10 -0.897893192041E+02 0.99719E-02 -0.36261E-02 728 0.102E+00 0.340E-01
DAV: 11 -0.897887016538E+02 0.61755E-03 -0.65642E-03 680 0.456E-01 0.157E-01
DAV: 12 -0.897908085006E+02 -0.21068E-02 -0.40558E-03 629 0.387E-01 0.124E-01
DAV: 13 -0.897944866103E+02 -0.36781E-02 -0.27238E-03 717 0.415E-01 0.738E-02
DAV: 14 -0.897993821089E+02 -0.48955E-02 -0.17267E-03 636 0.254E-01 0.720E-02
DAV: 15 -0.898008462061E+02 -0.14641E-02 -0.32776E-04 840 0.136E-01 0.358E-02
DAV: 16 -0.898032979103E+02 -0.24517E-02 -0.67670E-04 638 0.154E-01 0.387E-02
DAV: 17 -0.898041396286E+02 -0.84172E-03 -0.15628E-04 930 0.962E-02 0.207E-02
DAV: 18 -0.898044576622E+02 -0.31803E-03 -0.78041E-05 696 0.558E-02 0.110E-02
DAV: 19 -0.898049506888E+02 -0.49303E-03 -0.62809E-05 580 0.455E-02 0.700E-03
DAV: 20 -0.898050909861E+02 -0.14030E-03 -0.14594E-05 485 0.214E-02 0.723E-03
DAV: 21 -0.898051961785E+02 -0.10519E-03 -0.18187E-05 473 0.260E-02 0.241E-03
DAV: 22 -0.898052115453E+02 -0.15367E-04 -0.75522E-06 520 0.153E-02 0.471E-03
DAV: 23 -0.898052228884E+02 -0.11343E-04 -0.21153E-06 406 0.131E-02 0.127E-03
DAV: 24 -0.898052313874E+02 -0.84991E-05 -0.39286E-06 458 0.108E-02
1 F= -.89805231E+02 E0= -.89813566E+02 d E =0.250030E-01