iterations/neb0_image03_iter1_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 0.369618125343E+03 0.36962E+03 -0.14277E+04 624 0.799E+02
DAV: 2 0.788120947993E+01 -0.36174E+03 -0.34893E+03 834 0.195E+02
DAV: 3 -0.927092743049E+02 -0.10059E+03 -0.10014E+03 709 0.117E+02
DAV: 4 -0.970553483862E+02 -0.43461E+01 -0.43304E+01 685 0.267E+01
DAV: 5 -0.971444206435E+02 -0.89072E-01 -0.89036E-01 728 0.335E+00 0.231E+01
DAV: 6 -0.880037094323E+02 0.91407E+01 -0.31253E+01 690 0.301E+01 0.121E+01
DAV: 7 -0.870716074729E+02 0.93210E+00 -0.17700E+00 712 0.714E+00 0.502E+00
DAV: 8 -0.866796677472E+02 0.39194E+00 -0.81489E-01 704 0.511E+00 0.162E+00
DAV: 9 -0.866060078810E+02 0.73660E-01 -0.14964E-01 720 0.198E+00 0.569E-01
DAV: 10 -0.865998151362E+02 0.61927E-02 -0.22155E-02 693 0.800E-01 0.554E-01
DAV: 11 -0.865973977047E+02 0.24174E-02 -0.82772E-03 669 0.564E-01 0.235E-01
DAV: 12 -0.865992184770E+02 -0.18208E-02 -0.44100E-03 605 0.386E-01 0.169E-01
DAV: 13 -0.866031018287E+02 -0.38834E-02 -0.41148E-03 594 0.360E-01 0.936E-02
DAV: 14 -0.866064517491E+02 -0.33499E-02 -0.10631E-03 630 0.183E-01 0.105E-01
DAV: 15 -0.866089020262E+02 -0.24503E-02 -0.10500E-03 644 0.171E-01 0.490E-02
DAV: 16 -0.866105537266E+02 -0.16517E-02 -0.30494E-04 658 0.106E-01 0.281E-02
DAV: 17 -0.866119247727E+02 -0.13710E-02 -0.25299E-04 698 0.822E-02 0.223E-02
DAV: 18 -0.866124768976E+02 -0.55212E-03 -0.53321E-05 688 0.462E-02 0.113E-02
DAV: 19 -0.866127435356E+02 -0.26664E-03 -0.46231E-05 641 0.341E-02 0.798E-03
DAV: 20 -0.866129115079E+02 -0.16797E-03 -0.20172E-05 479 0.311E-02 0.425E-03
DAV: 21 -0.866129844471E+02 -0.72939E-04 -0.89068E-06 466 0.132E-02 0.419E-03
DAV: 22 -0.866130157081E+02 -0.31261E-04 -0.51847E-06 434 0.159E-02 0.124E-03
DAV: 23 -0.866130323699E+02 -0.16662E-04 -0.38492E-06 433 0.932E-03 0.250E-03
DAV: 24 -0.866130334517E+02 -0.10817E-05 -0.48635E-07 536 0.468E-03
1 F= -.86613033E+02 E0= -.86620814E+02 d E =0.233408E-01