iterations/neb0_image08_iter94_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 0.375126731421E+03 0.37513E+03 -0.14277E+04 624 0.799E+02
DAV: 2 0.353831196156E+01 -0.37159E+03 -0.35840E+03 869 0.196E+02
DAV: 3 -0.967029595962E+02 -0.10024E+03 -0.99899E+02 688 0.117E+02
DAV: 4 -0.101094379554E+03 -0.43914E+01 -0.43811E+01 696 0.275E+01
DAV: 5 -0.101181789070E+03 -0.87410E-01 -0.87372E-01 736 0.347E+00 0.226E+01
DAV: 6 -0.925886550604E+02 0.85931E+01 -0.30761E+01 693 0.301E+01 0.118E+01
DAV: 7 -0.917275579571E+02 0.86110E+00 -0.16780E+00 728 0.614E+00 0.480E+00
DAV: 8 -0.913482365101E+02 0.37932E+00 -0.56169E-01 704 0.404E+00 0.162E+00
DAV: 9 -0.912660683991E+02 0.82168E-01 -0.12893E-01 712 0.156E+00 0.425E-01
DAV: 10 -0.912567672436E+02 0.93012E-02 -0.46423E-02 728 0.112E+00 0.306E-01
DAV: 11 -0.912614078206E+02 -0.46406E-02 -0.13485E-02 624 0.598E-01 0.154E-01
DAV: 12 -0.912643156631E+02 -0.29078E-02 -0.30300E-03 615 0.251E-01 0.120E-01
DAV: 13 -0.912679386030E+02 -0.36229E-02 -0.15464E-03 712 0.224E-01 0.463E-02
DAV: 14 -0.912710697943E+02 -0.31312E-02 -0.63502E-04 645 0.137E-01 0.368E-02
DAV: 15 -0.912729285139E+02 -0.18587E-02 -0.18245E-04 661 0.753E-02 0.408E-02
DAV: 16 -0.912741812115E+02 -0.12527E-02 -0.37983E-04 653 0.997E-02 0.193E-02
DAV: 17 -0.912745416409E+02 -0.36043E-03 -0.58684E-05 680 0.559E-02 0.150E-02
DAV: 18 -0.912747730756E+02 -0.23143E-03 -0.44148E-05 634 0.322E-02 0.123E-02
DAV: 19 -0.912748875817E+02 -0.11451E-03 -0.11728E-05 464 0.196E-02 0.616E-03
DAV: 20 -0.912749220159E+02 -0.34434E-04 -0.12600E-05 472 0.218E-02 0.230E-03
DAV: 21 -0.912749499962E+02 -0.27980E-04 -0.44278E-06 401 0.961E-03 0.249E-03
DAV: 22 -0.912749531455E+02 -0.31493E-05 -0.76108E-07 520 0.458E-03
1 F= -.91274953E+02 E0= -.91279889E+02 d E =0.148088E-01