iterations/neb0_image01_iter72_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 0.423237287882E+04 0.42324E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430657140123E+03 -0.46630E+04 -0.45601E+04 3366 0.329E+02
DAV: 3 -0.943520974166E+03 -0.51286E+03 -0.51064E+03 3120 0.117E+02
DAV: 4 -0.955726535827E+03 -0.12206E+02 -0.12161E+02 3192 0.195E+01
DAV: 5 -0.956121528767E+03 -0.39499E+00 -0.39447E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848058749753E+03 0.10806E+03 -0.47091E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847591233410E+03 0.46752E+00 -0.14394E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847253201949E+03 0.33803E+00 -0.95710E-01 3147 0.236E+00 0.593E+00
DAV: 9 -0.847206800682E+03 0.46401E-01 -0.41111E-01 3192 0.150E+00 0.857E-01
DAV: 10 -0.847213223824E+03 -0.64231E-02 -0.70130E-02 3147 0.594E-01 0.588E-01
DAV: 11 -0.847213065499E+03 0.15832E-03 -0.64386E-03 3120 0.207E-01 0.330E-01
DAV: 12 -0.847214586031E+03 -0.15205E-02 -0.70691E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847218003454E+03 -0.34174E-02 -0.43384E-03 3219 0.208E-01 0.135E-01
DAV: 14 -0.847222007729E+03 -0.40043E-02 -0.27825E-03 3111 0.137E-01 0.937E-02
DAV: 15 -0.847226905520E+03 -0.48978E-02 -0.12090E-03 3048 0.865E-02 0.356E-02
DAV: 16 -0.847229136662E+03 -0.22311E-02 -0.41168E-04 3138 0.477E-02 0.367E-02
DAV: 17 -0.847230184320E+03 -0.10477E-02 -0.19027E-04 3084 0.334E-02 0.248E-02
DAV: 18 -0.847230910081E+03 -0.72576E-03 -0.27598E-05 2364 0.184E-02 0.133E-02
DAV: 19 -0.847231466146E+03 -0.55606E-03 -0.40176E-05 2688 0.209E-02 0.723E-03
DAV: 20 -0.847231561487E+03 -0.95341E-04 -0.31872E-05 2670 0.144E-02 0.675E-03
DAV: 21 -0.847231594624E+03 -0.33137E-04 -0.33668E-06 1995 0.429E-03 0.587E-03
DAV: 22 -0.847231614303E+03 -0.19680E-04 -0.20217E-06 1995 0.334E-03 0.275E-03
DAV: 23 -0.847231622759E+03 -0.84561E-05 -0.16172E-06 1977 0.307E-03
1 F= -.84723162E+03 E0= -.84723549E+03 d E =0.115958E-01