iterations/neb0_image03_iter53_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.423567207426E+04 0.42357E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430110749694E+03 -0.46658E+04 -0.45662E+04 3363 0.329E+02
DAV: 3 -0.943043428224E+03 -0.51293E+03 -0.51072E+03 3120 0.117E+02
DAV: 4 -0.955279238580E+03 -0.12236E+02 -0.12190E+02 3183 0.195E+01
DAV: 5 -0.955681965361E+03 -0.40273E+00 -0.40220E+00 3201 0.321E+00 0.812E+01
DAV: 6 -0.847646287429E+03 0.10804E+03 -0.47041E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847186023693E+03 0.46026E+00 -0.14458E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846852795901E+03 0.33323E+00 -0.96526E-01 3174 0.237E+00 0.593E+00
DAV: 9 -0.846808136104E+03 0.44660E-01 -0.40744E-01 3192 0.152E+00 0.855E-01
DAV: 10 -0.846815026724E+03 -0.68906E-02 -0.74536E-02 3120 0.610E-01 0.603E-01
DAV: 11 -0.846814981024E+03 0.45700E-04 -0.66835E-03 3129 0.207E-01 0.348E-01
DAV: 12 -0.846816386899E+03 -0.14059E-02 -0.70799E-03 3066 0.243E-01 0.120E-01
DAV: 13 -0.846820011086E+03 -0.36242E-02 -0.45330E-03 3255 0.213E-01 0.137E-01
DAV: 14 -0.846824321726E+03 -0.43106E-02 -0.29788E-03 3075 0.143E-01 0.964E-02
DAV: 15 -0.846828978661E+03 -0.46569E-02 -0.10929E-03 3174 0.807E-02 0.339E-02
DAV: 16 -0.846831599580E+03 -0.26209E-02 -0.47631E-04 3084 0.508E-02 0.382E-02
DAV: 17 -0.846832668980E+03 -0.10694E-02 -0.22978E-04 3138 0.383E-02 0.261E-02
DAV: 18 -0.846833317437E+03 -0.64846E-03 -0.32168E-05 2499 0.192E-02 0.144E-02
DAV: 19 -0.846833927139E+03 -0.60970E-03 -0.41643E-05 2670 0.223E-02 0.716E-03
DAV: 20 -0.846834042377E+03 -0.11524E-03 -0.33174E-05 2706 0.147E-02 0.656E-03
DAV: 21 -0.846834086215E+03 -0.43838E-04 -0.33899E-06 2004 0.468E-03 0.576E-03
DAV: 22 -0.846834108738E+03 -0.22523E-04 -0.21851E-06 1986 0.340E-03 0.267E-03
DAV: 23 -0.846834118517E+03 -0.97792E-05 -0.16250E-06 1986 0.308E-03
1 F= -.84683412E+03 E0= -.84683798E+03 d E =0.115959E-01