./Stage_1/O PROCAR output for 45: Energy of formation TMOS (re-do job_930)
Status:
finished
PROCAR new format
# of k-points: 1 # of bands: 12 # of ions: 2
k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 1.00000000
band 1 # energy -32.46278267 # occ. 1.00000000
ion s p d tot
1 0.310 0.068 0.005 0.383
2 0.310 0.068 0.005 0.383
tot 0.621 0.136 0.010 0.766
band 2 # energy -20.59426867 # occ. 1.00000000
ion s p d tot
1 0.316 0.029 0.001 0.347
2 0.316 0.029 0.001 0.347
tot 0.633 0.057 0.003 0.693
band 3 # energy -13.35748773 # occ. 1.00000000
ion s p d tot
1 0.036 0.311 0.003 0.351
2 0.036 0.311 0.003 0.351
tot 0.072 0.623 0.006 0.701
band 4 # energy -13.20713812 # occ. 1.00000000
ion s p d tot
1 0.000 0.306 0.003 0.309
2 0.000 0.306 0.003 0.309
tot 0.000 0.612 0.006 0.618
band 5 # energy -13.20713812 # occ. 1.00000000
ion s p d tot
1 0.000 0.306 0.003 0.309
2 0.000 0.306 0.003 0.309
tot 0.000 0.612 0.006 0.618
band 6 # energy -6.88790493 # occ. 1.00000000
ion s p d tot
1 0.000 0.339 0.002 0.340
2 0.000 0.339 0.002 0.340
tot 0.000 0.677 0.003 0.681
band 7 # energy -6.88790493 # occ. 1.00000000
ion s p d tot
1 0.000 0.339 0.002 0.340
2 0.000 0.339 0.002 0.340
tot 0.000 0.677 0.003 0.681
band 8 # energy -0.33191605 # occ. 0.00000000
ion s p d tot
1 0.004 0.002 0.000 0.006
2 0.004 0.002 0.000 0.006
tot 0.008 0.004 0.000 0.012
band 9 # energy 0.80245189 # occ. 0.00000000
ion s p d tot
1 0.018 0.022 0.002 0.042
2 0.018 0.022 0.002 0.042
tot 0.036 0.044 0.005 0.084
band 10 # energy 1.10587083 # occ. 0.00000000
ion s p d tot
1 0.000 0.005 0.000 0.005
2 0.000 0.005 0.000 0.005
tot 0.000 0.010 0.000 0.011
band 11 # energy 1.10587083 # occ. 0.00000000
ion s p d tot
1 0.000 0.005 0.000 0.005
2 0.000 0.005 0.000 0.005
tot 0.000 0.010 0.000 0.011
band 12 # energy 1.13425408 # occ. 0.00000000
ion s p d tot
1 0.005 0.002 0.000 0.007
2 0.005 0.002 0.000 0.007
tot 0.011 0.003 0.000 0.014
# of k-points: 1 # of bands: 12 # of ions: 2
k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 1.00000000
band 1 # energy -31.23702495 # occ. 1.00000000
ion s p d tot
1 0.301 0.075 0.006 0.382
2 0.301 0.075 0.006 0.382
tot 0.602 0.150 0.012 0.764
band 2 # energy -18.79794484 # occ. 1.00000000
ion s p d tot
1 0.307 0.032 0.001 0.341
2 0.307 0.032 0.001 0.341
tot 0.615 0.064 0.002 0.681
band 3 # energy -12.42996445 # occ. 1.00000000
ion s p d tot
1 0.040 0.301 0.003 0.344
2 0.040 0.301 0.003 0.344
tot 0.080 0.602 0.005 0.687
band 4 # energy -11.36426061 # occ. 1.00000000
ion s p d tot
1 0.000 0.291 0.003 0.295
2 0.000 0.291 0.003 0.295
tot 0.000 0.583 0.007 0.589
band 5 # energy -11.36426061 # occ. 1.00000000
ion s p d tot
1 0.000 0.291 0.003 0.295
2 0.000 0.291 0.003 0.295
tot 0.000 0.583 0.007 0.589
band 6 # energy -4.61550840 # occ. 0.00000000
ion s p d tot
1 0.000 0.323 0.002 0.325
2 0.000 0.323 0.002 0.325
tot 0.000 0.646 0.004 0.650
band 7 # energy -4.61550840 # occ. 0.00000000
ion s p d tot
1 0.000 0.323 0.002 0.325
2 0.000 0.323 0.002 0.325
tot 0.000 0.646 0.004 0.650
band 8 # energy -0.21390249 # occ. 0.00000000
ion s p d tot
1 0.003 0.002 0.000 0.005
2 0.003 0.002 0.000 0.005
tot 0.007 0.004 0.000 0.011
band 9 # energy 1.07583031 # occ. 0.00000000
ion s p d tot
1 0.012 0.007 0.001 0.020
2 0.012 0.007 0.001 0.020
tot 0.024 0.015 0.002 0.041
band 10 # energy 1.23338106 # occ. 0.00000000
ion s p d tot
1 0.005 0.001 0.000 0.007
2 0.005 0.001 0.000 0.007
tot 0.010 0.003 0.000 0.013
band 11 # energy 1.23516104 # occ. 0.00000000
ion s p d tot
1 0.000 0.005 0.000 0.005
2 0.000 0.005 0.000 0.005
tot 0.000 0.010 0.000 0.011
band 12 # energy 1.23516104 # occ. 0.00000000
ion s p d tot
1 0.000 0.005 0.000 0.005
2 0.000 0.005 0.000 0.005
tot 0.000 0.010 0.000 0.011