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|
Program PWSCF v.4.0 starts ...
Today is 28Apr2008 at 15:42:11
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
bravais-lattice index = 2
lattice parameter (a_0) = 6.4800 a.u.
unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file NiUS.RRKJ3.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.700
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 144 (tetrahedron method)
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787
k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0046296
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0046296
k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0046296
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0046296
k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0046296
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0023148
k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0034722
k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0138889
k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0138889
k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0138889
k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0138889
k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0138889
k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0138889
k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0138889
k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0138889
k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0138889
k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0069444
k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0034722
k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0138889
k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0138889
k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0138889
k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0138889
k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0138889
k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0138889
k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0138889
k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0069444
k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034722
k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0138889
k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0138889
k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0138889
k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0138889
k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0138889
k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0069444
k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0034722
k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0138889
k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0138889
k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0138889
k( 39) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0069444
k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0034722
k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0138889
k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0069444
k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0017361
k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0138889
k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0277778
k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0277778
k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0277778
k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0138889
k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0138889
k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0277778
k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0277778
k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0277778
k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0277778
k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0277778
k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0138889
k( 56) = ( -0.1666667 0.6666667 0.0000000), wk = 0.0138889
k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0277778
k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0277778
k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0277778
k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0138889
k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0138889
k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0277778
k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0138889
k( 64) = ( -0.1666667 -1.0000000 0.0000000), wk = 0.0069444
k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0138889
k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0277778
k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0138889
k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0138889
k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0277778
k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0138889
k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0069444
k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0034722
k( 73) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787
k( 74) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0046296
k( 75) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0046296
k( 76) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0046296
k( 77) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0046296
k( 78) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0046296
k( 79) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0023148
k( 80) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0034722
k( 81) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0138889
k( 82) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0138889
k( 83) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0138889
k( 84) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0138889
k( 85) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0138889
k( 86) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0138889
k( 87) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0138889
k( 88) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0138889
k( 89) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0138889
k( 90) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0069444
k( 91) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0034722
k( 92) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0138889
k( 93) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0138889
k( 94) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0138889
k( 95) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0138889
k( 96) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0138889
k( 97) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0138889
k( 98) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0138889
k( 99) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0069444
k( 100) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034722
k( 101) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0138889
k( 102) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0138889
k( 103) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0138889
k( 104) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0138889
k( 105) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0138889
k( 106) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0069444
k( 107) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0034722
k( 108) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0138889
k( 109) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0138889
k( 110) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0138889
k( 111) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0069444
k( 112) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0034722
k( 113) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0138889
k( 114) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0069444
k( 115) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0017361
k( 116) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0138889
k( 117) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0277778
k( 118) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0277778
k( 119) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0277778
k( 120) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0138889
k( 121) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0138889
k( 122) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0277778
k( 123) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0277778
k( 124) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0277778
k( 125) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0277778
k( 126) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0277778
k( 127) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0138889
k( 128) = ( -0.1666667 0.6666667 0.0000000), wk = 0.0138889
k( 129) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0277778
k( 130) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0277778
k( 131) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0277778
k( 132) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0138889
k( 133) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0138889
k( 134) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0277778
k( 135) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0138889
k( 136) = ( -0.1666667 -1.0000000 0.0000000), wk = 0.0069444
k( 137) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0138889
k( 138) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0277778
k( 139) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0138889
k( 140) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0138889
k( 141) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0277778
k( 142) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0138889
k( 143) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0069444
k( 144) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0034722
G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 144, 8)
NL pseudopotentials 0.04 Mb ( 144, 18)
Each V/rho on FFT grid 0.48 Mb ( 15625, 2)
Each G-vector array 0.04 Mb ( 5601)
G-vector shells 0.00 Mb ( 104)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.07 Mb ( 144, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 8)
Arrays for rho mixing 1.91 Mb ( 15625, 8)
Check: negative/imaginary core charge= -0.000015 0.000000
The potential is recalculated from file :
ni.save/charge-density.dat
Starting wfc are 6 atomic + 2 random wfc
total cpu time spent up to now is 1.07 secs
per-process dynamical memory: 7.4 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-12, avg # of iterations = 18.3
total cpu time spent up to now is 4.02 secs
End of band structure calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
5.7491 12.6853 12.6853 12.6853 13.9842 13.9842 39.8745 44.2744
k =-0.0833 0.0833-0.0833 band energies (ev):
6.0376 12.6074 12.7517 12.7517 13.9566 13.9566 38.9813 41.7511
k =-0.1667 0.1667-0.1667 band energies (ev):
6.8689 12.4284 12.8892 12.8892 13.9333 13.9333 35.0732 40.7659
k =-0.2500 0.2500-0.2500 band energies (ev):
8.1021 12.3268 12.9332 12.9332 14.0672 14.0672 30.6333 40.0740
k =-0.3333 0.3333-0.3333 band energies (ev):
9.3176 12.7139 12.8389 12.8389 14.3649 14.3649 26.5370 39.2225
k =-0.4167 0.4167-0.4167 band energies (ev):
9.9099 12.7279 12.7279 13.9861 14.6430 14.6430 23.1444 38.5665
k = 0.5000-0.5000 0.5000 band energies (ev):
10.0270 12.6829 12.6829 14.7534 14.7534 14.9657 21.5359 38.3257
k = 0.0000 0.1667 0.0000 band energies (ev):
6.1331 12.5396 12.7994 12.7994 13.8501 14.0365 39.3161 42.0874
k =-0.0833 0.2500-0.0833 band energies (ev):
6.7828 12.3629 12.9363 12.9442 13.7358 14.0830 36.7373 40.0522
k =-0.1667 0.3333-0.1667 band energies (ev):
7.8918 12.1902 12.9698 13.0417 13.8398 14.2058 32.2747 39.3322
k =-0.2500 0.4167-0.2500 band energies (ev):
9.1643 12.2728 12.8137 12.9963 14.3029 14.4537 28.0202 38.5688
k =-0.3333 0.5000-0.3333 band energies (ev):
9.9699 12.6321 12.8848 12.9785 14.6889 15.0791 24.3008 37.8072
k = 0.5833-0.4167 0.5833 band energies (ev):
10.1841 12.5573 12.8050 13.6602 14.7606 16.1183 21.8004 37.1459
k = 0.5000-0.3333 0.5000 band energies (ev):
10.1548 12.5912 12.8072 13.5660 14.6094 15.8808 22.4065 36.6986
k = 0.4167-0.2500 0.4167 band energies (ev):
9.7927 12.7095 12.7445 12.8959 14.2802 15.0459 25.4663 36.5869
k = 0.3333-0.1667 0.3333 band energies (ev):
8.7616 12.2308 12.8745 13.0198 13.9083 14.5272 29.4008 36.8641
k = 0.2500-0.0833 0.2500 band energies (ev):
7.4835 12.2751 12.9468 13.0163 13.7304 14.1861 33.7615 37.5035
k = 0.1667 0.0000 0.1667 band energies (ev):
6.5076 12.4705 12.8501 12.8673 13.8221 14.0311 37.7037 39.0395
k = 0.0000 0.3333 0.0000 band energies (ev):
7.2302 12.1512 13.1305 13.1305 13.5220 14.1806 38.2947 38.7729
k =-0.0833 0.4167-0.0833 band energies (ev):
8.1432 11.9223 13.0971 13.3130 13.6810 14.3008 34.2733 37.4010
k =-0.1667 0.5000-0.1667 band energies (ev):
9.3155 11.8011 12.8050 13.3439 14.3777 14.5200 29.9049 36.5923
k =-0.2500 0.5833-0.2500 band energies (ev):
10.2449 11.9808 12.6088 13.2544 14.7329 15.5274 25.9264 35.4480
k = 0.6667-0.3333 0.6667 band energies (ev):
10.5750 12.1599 12.8093 13.1517 14.7808 17.1645 22.6980 34.0421
k = 0.5833-0.2500 0.5833 band energies (ev):
10.6343 12.2216 12.9188 13.1052 14.5999 17.7087 22.0219 33.0193
k = 0.5000-0.1667 0.5000 band energies (ev):
10.4896 12.3945 12.4814 13.1459 14.2314 16.3514 24.7823 32.4934
k = 0.4167-0.0833 0.4167 band energies (ev):
9.7553 12.0412 12.6478 13.2700 13.7836 15.3106 28.5706 32.4909
k = 0.3333 0.0000 0.3333 band energies (ev):
8.5395 12.0720 12.8704 13.2917 13.5346 14.6308 32.5237 33.2895
k = 0.0000 0.5000 0.0000 band energies (ev):
8.7855 11.6433 13.3074 13.6369 13.6369 14.3803 35.6924 35.6924
k =-0.0833 0.5833-0.0833 band energies (ev):
9.6383 11.4315 13.1394 13.8065 14.3517 14.5504 32.0294 34.5155
k =-0.1667 0.6667-0.1667 band energies (ev):
10.3992 11.3851 12.9024 13.7689 14.7611 15.7497 27.9961 32.4869
k = 0.7500-0.2500 0.7500 band energies (ev):
10.8314 11.5333 12.7447 13.6597 14.8092 17.7934 24.3637 30.7822
k = 0.6667-0.1667 0.6667 band energies (ev):
11.0672 11.7070 12.6116 13.5630 14.6222 19.6754 22.0599 29.5128
k = 0.5833-0.0833 0.5833 band energies (ev):
11.1587 11.9413 12.2840 13.5150 14.2569 18.1434 24.3619 28.7828
k = 0.5000 0.0000 0.5000 band energies (ev):
10.7578 11.9680 12.2939 13.4870 13.8706 16.4668 27.5860 29.0253
k = 0.0000 0.6667 0.0000 band energies (ev):
9.9752 11.1575 14.0778 14.2229 14.2229 14.5835 31.8919 33.1773
k =-0.0833 0.7500-0.0833 band energies (ev):
10.2845 11.0216 13.8707 14.3109 14.7626 15.7952 29.6130 30.4519
k = 0.8333-0.1667 0.8333 band energies (ev):
10.5945 11.0692 13.4769 14.2159 14.8403 18.0239 26.6246 28.0533
k = 0.7500-0.0833 0.7500 band energies (ev):
10.9333 11.2700 13.0084 14.0725 14.6815 20.6342 23.3632 26.7971
k = 0.6667 0.0000 0.6667 band energies (ev):
11.2756 11.5388 12.5063 13.8596 14.4155 20.4238 23.3049 26.5824
k = 0.0000 0.8333 0.0000 band energies (ev):
10.2009 10.8153 14.7197 14.7197 14.7345 16.2769 27.5185 31.4940
k = 0.9167-0.0833 0.9167 band energies (ev):
10.2878 10.7916 14.4375 14.6522 14.8750 17.9747 25.9765 29.3477
k = 0.8333 0.0000 0.8333 band energies (ev):
10.5528 10.9587 13.7558 14.4694 14.7891 19.7902 25.2801 26.4295
k = 0.0000-1.0000 0.0000 band energies (ev):
10.1728 10.6930 14.7902 14.9199 14.9199 17.8715 25.2663 30.8931
k =-0.1667 0.3333 0.0000 band energies (ev):
7.5744 12.1534 13.0046 13.1442 13.6329 14.2337 35.3264 36.0936
k =-0.2500 0.4167-0.0833 band energies (ev):
8.7445 11.9911 12.8495 13.2686 13.7998 14.5925 31.1783 34.9723
k =-0.3333 0.5000-0.1667 band energies (ev):
9.8875 12.1249 12.6116 13.1821 14.2410 15.2350 27.0518 34.6078
k = 0.5833-0.4167 0.7500 band energies (ev):
10.4100 12.3641 12.7680 13.0786 14.5891 16.3823 23.5274 34.6892
k = 0.5000-0.3333 0.6667 band energies (ev):
10.5013 12.3040 13.0161 13.1045 14.7005 17.4173 21.6830 34.9333
k =-0.1667 0.5000 0.0000 band energies (ev):
9.0800 11.6997 12.9104 13.6382 13.8657 14.5867 33.0424 33.5565
k =-0.2500 0.5833-0.0833 band energies (ev):
10.1086 11.6115 12.6262 13.6730 14.3020 15.3468 29.0396 32.7918
k = 0.6667-0.3333 0.8333 band energies (ev):
10.7490 11.7685 12.4672 13.5469 14.6331 16.8198 25.2207 32.6237
k = 0.5833-0.2500 0.7500 band energies (ev):
10.9579 11.8551 12.5858 13.4264 14.6871 18.7355 22.2795 31.8017
k = 0.5000-0.1667 0.6667 band energies (ev):
10.9968 11.9470 12.4674 13.4110 14.5091 18.2313 23.0961 30.9147
k = 0.4167-0.0833 0.5833 band energies (ev):
10.7496 11.9606 12.2573 13.5113 14.1410 16.5122 26.4644 30.5329
k = 0.3333 0.0000 0.5000 band energies (ev):
9.8575 11.8385 12.5678 13.6481 13.6816 15.3450 30.1160 31.0245
k =-0.1667 0.6667 0.0000 band energies (ev):
10.2277 11.2587 13.1352 14.2202 14.3876 15.3816 31.0633 31.3434
k = 0.7500-0.2500 0.9167 band energies (ev):
10.6920 11.2604 12.9273 14.1320 14.6671 17.0863 27.4118 30.1810
k = 0.6667-0.1667 0.8333 band energies (ev):
11.0223 11.4059 12.6898 13.9329 14.7339 19.4447 23.9568 28.6933
k = 0.5833-0.0833 0.7500 band energies (ev):
11.3487 11.5335 12.3871 13.7880 14.5577 20.5073 22.8065 27.6655
k = 0.5000 0.0000 0.6667 band energies (ev):
11.3824 11.8235 12.0086 13.7241 14.2623 18.2883 25.5256 27.6463
k = 0.8333-0.1667 1.0000 band energies (ev):
10.4169 10.9454 13.8207 14.6084 14.7183 17.3435 27.6923 29.6666
k = 0.7500-0.0833 0.9167 band energies (ev):
10.6570 11.0598 13.4145 14.3700 14.8369 19.5290 26.0429 26.7918
k = 0.6667 0.0000 0.8333 band energies (ev):
10.9996 11.3098 12.8558 14.1024 14.7222 21.6896 23.2790 26.0370
k =-0.1667-1.0000 0.0000 band energies (ev):
10.3734 10.8327 14.1504 14.6154 14.9203 18.9510 25.3464 29.1538
k = 0.6667-0.3333 1.0000 band energies (ev):
10.8606 11.5549 12.3336 14.0281 14.2217 16.7026 28.1600 29.3229
k = 0.5833-0.2500 0.9167 band energies (ev):
11.2564 11.6536 12.1644 13.8504 14.5493 18.6708 24.8870 29.1467
k = 0.5000-0.1667 0.8333 band energies (ev):
11.4646 11.5002 12.2552 13.7419 14.6726 20.6136 22.3925 29.6308
k = 0.6667-0.1667 1.0000 band energies (ev):
10.9428 11.3370 12.6993 14.1970 14.7147 19.0757 26.8139 27.9013
k = 0.5833-0.0833 0.9167 band energies (ev):
11.1458 11.5689 12.3822 13.9706 14.8227 21.5529 23.9444 27.0390
k = 0.5000 0.0000 0.8333 band energies (ev):
11.3230 11.8238 11.9875 13.8880 14.7122 21.0258 24.0951 26.8084
k =-0.3333-1.0000 0.0000 band energies (ev):
10.8515 11.2567 12.9661 14.1853 14.9209 21.0571 25.6197 26.3223
k =-0.5000-1.0000 0.0000 band energies (ev):
11.1545 11.9708 11.9708 13.9041 14.9212 23.5612 23.5612 25.9310
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
5.7795 13.3412 13.3412 13.3412 14.5867 14.5867 39.8447 44.2979
k =-0.0833 0.0833-0.0833 band energies (ev):
6.0679 13.2553 13.4096 13.4096 14.5576 14.5576 39.0169 41.7687
k =-0.1667 0.1667-0.1667 band energies (ev):
6.9018 13.0511 13.5451 13.5451 14.5385 14.5385 35.1993 40.7501
k =-0.2500 0.2500-0.2500 band energies (ev):
8.1574 12.8916 13.5659 13.5659 14.7007 14.7007 30.8080 40.0563
k =-0.3333 0.3333-0.3333 band energies (ev):
9.4800 13.1191 13.4457 13.4457 15.0320 15.0320 26.7678 39.1958
k =-0.4167 0.4167-0.4167 band energies (ev):
10.2474 13.3203 13.3203 14.1316 15.3323 15.3323 23.4606 38.5313
k = 0.5000-0.5000 0.5000 band energies (ev):
10.4255 13.2707 13.2707 14.9680 15.4504 15.4504 21.9342 38.2873
k = 0.0000 0.1667 0.0000 band energies (ev):
6.1634 13.1861 13.4583 13.4583 14.4452 14.6406 39.3321 42.1725
k =-0.0833 0.2500-0.0833 band energies (ev):
6.8144 12.9935 13.5948 13.6043 14.3266 14.6913 36.8454 40.0773
k =-0.1667 0.3333-0.1667 band energies (ev):
7.9360 12.7863 13.5961 13.6872 14.4566 14.8353 32.4312 39.3595
k =-0.2500 0.4167-0.2500 band energies (ev):
9.2780 12.7780 13.4110 13.6164 14.9332 15.1162 28.2249 38.5882
k =-0.3333 0.5000-0.3333 band energies (ev):
10.2632 13.1468 13.4026 13.4861 15.3763 15.6358 24.5741 37.8219
k = 0.5833-0.4167 0.5833 band energies (ev):
10.5845 13.1116 13.3965 14.0447 15.4584 16.4769 22.1738 37.1761
k = 0.5000-0.3333 0.5000 band energies (ev):
10.5350 13.1527 13.3976 13.9156 15.3019 16.3238 22.7475 36.7562
k = 0.4167-0.2500 0.4167 band energies (ev):
10.0215 13.1197 13.3099 13.4951 14.9535 15.6668 25.7139 36.6674
k = 0.3333-0.1667 0.3333 band energies (ev):
8.8394 12.7781 13.4803 13.6430 14.5479 15.1731 29.5891 36.9561
k = 0.2500-0.0833 0.2500 band energies (ev):
7.5208 12.8859 13.5822 13.6770 14.3268 14.8113 33.9045 37.5922
k = 0.1667 0.0000 0.1667 band energies (ev):
6.5385 13.1073 13.5130 13.5219 14.4156 14.6379 37.7937 39.1108
k = 0.0000 0.3333 0.0000 band energies (ev):
7.2634 12.7733 13.7993 13.7993 14.0922 14.7894 38.3862 38.8830
k =-0.0833 0.4167-0.0833 band energies (ev):
8.1874 12.5258 13.6961 13.9785 14.3038 14.9228 34.4087 37.5122
k =-0.1667 0.5000-0.1667 band energies (ev):
9.4082 12.3660 13.3771 13.9850 14.9877 15.1760 30.0782 36.7003
k =-0.2500 0.5833-0.2500 band energies (ev):
10.4943 12.4434 13.1739 13.8720 15.4185 16.0508 26.1491 35.5420
k = 0.6667-0.3333 0.6667 band energies (ev):
10.9814 12.6011 13.3261 13.7537 15.4806 17.5311 23.0023 34.1522
k = 0.5833-0.2500 0.5833 band energies (ev):
11.0589 12.6927 13.3986 13.6993 15.2985 18.0373 22.3642 33.1408
k = 0.5000-0.1667 0.5000 band energies (ev):
10.7988 12.8348 13.0203 13.7394 14.9169 16.8628 25.0351 32.6239
k = 0.4167-0.0833 0.4167 band energies (ev):
9.8766 12.5912 13.2115 13.8736 14.4464 15.9312 28.7677 32.6260
k = 0.3333 0.0000 0.3333 band energies (ev):
8.5925 12.6673 13.4691 13.9734 14.1115 15.2724 32.7030 33.3985
k = 0.0000 0.5000 0.0000 band energies (ev):
8.8496 12.2358 13.8123 14.3237 14.3237 14.9957 35.7973 35.7973
k =-0.0833 0.5833-0.0833 band energies (ev):
9.7626 12.0070 13.6488 14.4792 14.9663 15.1935 32.1646 34.6353
k =-0.1667 0.6667-0.1667 band energies (ev):
10.6451 11.9235 13.4184 14.4102 15.4439 16.2462 28.1682 32.6274
k = 0.7500-0.2500 0.7500 band energies (ev):
11.2317 11.9914 13.2757 14.2781 15.5133 18.1619 24.5864 30.9356
k = 0.6667-0.1667 0.6667 band energies (ev):
11.5444 12.1115 13.1517 14.1639 15.3317 19.9438 22.3661 29.6742
k = 0.5833-0.0833 0.5833 band energies (ev):
11.5565 12.3813 12.8200 14.1000 14.9650 18.5357 24.6090 28.9474
k = 0.5000 0.0000 0.5000 band energies (ev):
10.9731 12.5253 12.8079 14.0570 14.5775 17.0016 27.8059 29.1743
k = 0.0000 0.6667 0.0000 band energies (ev):
10.1843 11.7237 14.3922 14.9357 14.9357 15.2057 32.0416 33.2606
k =-0.0833 0.7500-0.0833 band energies (ev):
10.5822 11.5755 14.3911 14.9802 15.4415 16.2011 29.7870 30.5726
k = 0.8333-0.1667 0.8333 band energies (ev):
10.9633 11.6001 14.0170 14.8513 15.5532 18.3342 26.7884 28.2447
k = 0.7500-0.0833 0.7500 band energies (ev):
11.3683 11.7507 13.5519 14.6785 15.4098 20.8874 23.5747 27.0059
k = 0.6667 0.0000 0.6667 band energies (ev):
11.7836 11.9268 13.0471 14.4418 15.1464 20.7091 23.5389 26.7850
k = 0.0000 0.8333 0.0000 band energies (ev):
10.5424 11.3640 15.3619 15.4599 15.4599 16.3942 27.7371 31.5511
k = 0.9167-0.0833 0.9167 band energies (ev):
10.6563 11.3343 15.0770 15.2874 15.6117 18.1366 26.2318 29.4415
k = 0.8333 0.0000 0.8333 band energies (ev):
10.9438 11.4890 14.3327 15.0804 15.5363 19.9871 25.5334 26.5829
k = 0.0000-1.0000 0.0000 band energies (ev):
10.5436 11.2356 15.4195 15.6728 15.6728 17.8924 25.5513 30.9377
k =-0.1667 0.3333 0.0000 band energies (ev):
7.6110 12.7682 13.6362 13.8163 14.2205 14.8563 35.4706 36.1851
k =-0.2500 0.4167-0.0833 band energies (ev):
8.8063 12.5754 13.4430 13.9128 14.4182 15.2348 31.3454 35.0884
k =-0.3333 0.5000-0.1667 band energies (ev):
10.0597 12.6165 13.1899 13.7926 14.8948 15.8430 27.2652 34.7212
k = 0.5833-0.4167 0.7500 band energies (ev):
10.7695 12.8322 13.2631 13.6702 15.2756 16.8379 23.8123 34.7914
k = 0.5000-0.3333 0.6667 band energies (ev):
10.9244 12.7967 13.5657 13.6094 15.4002 17.7260 22.0510 35.0223
k =-0.1667 0.5000 0.0000 band energies (ev):
9.1522 12.2873 13.4771 14.3270 14.4548 15.2265 33.2043 33.6616
k =-0.2500 0.5833-0.0833 band energies (ev):
10.2641 12.1674 13.1759 14.3048 14.9429 15.9383 29.2159 32.9165
k = 0.6667-0.3333 0.8333 band energies (ev):
11.0819 12.2322 13.0144 14.1561 15.3215 17.2688 25.4439 32.7492
k = 0.5833-0.2500 0.7500 band energies (ev):
11.4077 12.2770 13.1204 14.0246 15.3935 19.0389 22.5854 31.9390
k = 0.5000-0.1667 0.6667 band energies (ev):
11.4203 12.3839 12.9939 14.0038 15.2116 18.5880 23.3765 31.0577
k = 0.4167-0.0833 0.5833 band energies (ev):
11.0021 12.4636 12.8074 14.1005 14.8268 17.0278 26.6810 30.6794
k = 0.3333 0.0000 0.5000 band energies (ev):
9.9672 12.4126 13.1299 14.2155 14.3771 15.9617 30.3140 31.1502
k =-0.1667 0.6667 0.0000 band energies (ev):
10.4460 11.8219 13.6408 14.9338 14.9643 15.9342 31.2134 31.4611
k = 0.7500-0.2500 0.9167 band energies (ev):
11.0167 11.7995 13.4459 14.7557 15.3648 17.4916 27.5811 30.3460
k = 0.6667-0.1667 0.8333 band energies (ev):
11.4434 11.8883 13.2241 14.5368 15.4555 19.7462 24.1737 28.8711
k = 0.5833-0.0833 0.7500 band energies (ev):
11.8479 11.9320 12.9287 14.3754 15.2837 20.7807 23.0636 27.8474
k = 0.5000 0.0000 0.6667 band energies (ev):
11.7283 12.3169 12.5545 14.2972 14.9840 18.6792 25.7503 27.8159
k = 0.8333-0.1667 1.0000 band energies (ev):
10.7670 11.4922 14.3869 15.2201 15.4586 17.6359 27.9027 29.7930
k = 0.7500-0.0833 0.9167 band energies (ev):
11.0430 11.5947 13.9740 14.9781 15.5808 19.7665 26.2597 26.9615
k = 0.6667 0.0000 0.8333 band energies (ev):
11.4197 11.8147 13.4026 14.6936 15.4651 21.9121 23.4910 26.2605
k =-0.1667-1.0000 0.0000 band energies (ev):
10.7512 11.3739 14.7652 15.2341 15.6731 19.1070 25.6216 29.2679
k = 0.6667-0.3333 1.0000 band energies (ev):
11.1109 12.1105 12.8638 14.5990 14.9378 17.1865 28.3568 29.4578
k = 0.5833-0.2500 0.9167 band energies (ev):
11.6315 12.1571 12.6964 14.4382 15.2693 19.0253 25.1060 29.3004
k = 0.5000-0.1667 0.8333 band energies (ev):
11.9093 11.9558 12.7965 14.3295 15.3991 20.8706 22.6720 29.7944
k = 0.6667-0.1667 1.0000 band energies (ev):
11.3161 11.8797 13.2266 14.7881 15.4553 19.3844 26.9962 28.0760
k = 0.5833-0.0833 0.9167 band energies (ev):
11.5499 12.0977 12.9197 14.5538 15.5687 21.7949 24.1551 27.2390
k = 0.5000 0.0000 0.8333 band energies (ev):
11.7241 12.3399 12.5278 14.4673 15.4535 21.2952 24.3087 26.9954
k =-0.3333-1.0000 0.0000 band energies (ev):
11.2464 11.7950 13.5189 14.7781 15.6738 21.2656 25.8670 26.4951
k =-0.5000-1.0000 0.0000 band energies (ev):
11.5605 12.5092 12.5092 14.4807 15.6741 23.7658 23.7658 26.1523
the Fermi energy is 15.3038 ev
Writing output data file ni.save
PWSCF : 5.85s CPU time, 6.06s wall time
init_run : 1.00s CPU
electrons : 2.95s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 2.71s CPU
v_of_rho : 0.00s CPU
newd : 0.02s CPU
Called by c_bands:
init_us_2 : 0.01s CPU ( 144 calls, 0.000 s avg)
cegterg : 2.50s CPU ( 182 calls, 0.014 s avg)
Called by *egterg:
h_psi : 1.48s CPU ( 2967 calls, 0.000 s avg)
s_psi : 0.06s CPU ( 2967 calls, 0.000 s avg)
g_psi : 0.06s CPU ( 2641 calls, 0.000 s avg)
cdiaghg : 0.67s CPU ( 2785 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.06s CPU ( 2967 calls, 0.000 s avg)
General routines
calbec : 0.07s CPU ( 2967 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 9 calls, 0.000 s avg)
cft3s : 1.15s CPU ( 28792 calls, 0.000 s avg)
interpolate : 0.00s CPU ( 2 calls, 0.001 s avg)
davcio : 0.00s CPU ( 144 calls, 0.000 s avg)
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