Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:25:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 23 6 1722 1047 160 Max 33 24 7 1727 1061 165 Sum 1159 835 241 62067 37983 5845 bravais-lattice index = 14 lattice parameter (alat) = 7.9180 a.u. unit-cell volume = 844.6184 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.917952 celldm(2)= 1.000000 celldm(3)= 1.964678 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.964678 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.508989 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1696631), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1696631), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1696631), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1696631), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1696631), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1696631), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1696631), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1696631), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1696631), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1696631), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1696631), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1696631), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 62067 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 37983 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 262, 88) NL pseudopotentials 0.54 Mb ( 131, 272) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1726) G-vector shells 0.01 Mb ( 702) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 262, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.73 Mb ( 272, 2, 88) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 73.99420, renormalised to 74.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 9.1 secs total energy = -690.49799656 Ry Harris-Foulkes estimate = -693.16233735 Ry estimated scf accuracy < 3.09950716 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 5.5 total cpu time spent up to now is 16.6 secs total energy = -682.23397148 Ry Harris-Foulkes estimate = -704.24357583 Ry estimated scf accuracy < 131.34607459 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 4.4 total cpu time spent up to now is 23.9 secs total energy = -692.73556141 Ry Harris-Foulkes estimate = -692.80843231 Ry estimated scf accuracy < 0.53139932 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-04, avg # of iterations = 1.1 total cpu time spent up to now is 27.3 secs total energy = -692.67377396 Ry Harris-Foulkes estimate = -692.74884395 Ry estimated scf accuracy < 0.30633783 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 2.7 total cpu time spent up to now is 31.2 secs total energy = -692.70151670 Ry Harris-Foulkes estimate = -692.71810180 Ry estimated scf accuracy < 0.18645677 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 1.1 total cpu time spent up to now is 34.5 secs total energy = -692.71229159 Ry Harris-Foulkes estimate = -692.71300454 Ry estimated scf accuracy < 0.00708543 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 5.8 total cpu time spent up to now is 42.5 secs total energy = -692.71259673 Ry Harris-Foulkes estimate = -692.71654927 Ry estimated scf accuracy < 0.01322479 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 3.0 total cpu time spent up to now is 47.1 secs total energy = -692.71446381 Ry Harris-Foulkes estimate = -692.71453199 Ry estimated scf accuracy < 0.00073397 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-07, avg # of iterations = 4.2 total cpu time spent up to now is 53.2 secs total energy = -692.71416854 Ry Harris-Foulkes estimate = -692.71478497 Ry estimated scf accuracy < 0.00216351 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 57.9 secs total energy = -692.71443885 Ry Harris-Foulkes estimate = -692.71444255 Ry estimated scf accuracy < 0.00001314 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 4.0 total cpu time spent up to now is 64.1 secs total energy = -692.71444010 Ry Harris-Foulkes estimate = -692.71444657 Ry estimated scf accuracy < 0.00002451 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.2 total cpu time spent up to now is 68.0 secs total energy = -692.71444229 Ry Harris-Foulkes estimate = -692.71444241 Ry estimated scf accuracy < 0.00000045 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-10, avg # of iterations = 4.9 total cpu time spent up to now is 75.2 secs total energy = -692.71444260 Ry Harris-Foulkes estimate = -692.71444263 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 1.4 total cpu time spent up to now is 78.6 secs total energy = -692.71444260 Ry Harris-Foulkes estimate = -692.71444261 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-11, avg # of iterations = 3.1 total cpu time spent up to now is 83.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4769 PWs) bands (ev): -48.2350 -48.2350 -48.2349 -48.2349 -22.5494 -22.5494 -22.5475 -22.5475 -14.8633 -14.8633 -14.8474 -14.8474 -14.7980 -14.7980 -14.7970 -14.7970 1.6557 1.6557 2.7136 2.7136 6.9187 6.9187 9.4441 9.4441 9.4979 9.4979 9.5902 9.5902 9.7438 9.7438 10.3579 10.3579 10.5160 10.5160 10.8708 10.8708 10.8783 10.8783 10.9092 10.9092 10.9233 10.9233 10.9921 10.9921 11.2903 11.2903 11.3300 11.3300 11.8836 11.8836 11.9395 11.9395 12.1980 12.1980 12.3503 12.3503 12.3620 12.3620 12.7476 12.7476 12.7974 12.7974 12.8842 12.8842 13.9023 13.9023 14.0120 14.0120 14.0954 14.0954 14.1010 14.1010 14.4105 14.4105 14.7447 14.7447 15.1111 15.1111 15.1835 15.1835 15.5672 15.5672 15.7936 15.7936 15.9031 15.9031 16.4604 16.4604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3586 0.3586 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1697 ( 4732 PWs) bands (ev): -48.2350 -48.2350 -48.2349 -48.2349 -22.5487 -22.5487 -22.5478 -22.5478 -14.8590 -14.8590 -14.8512 -14.8512 -14.7977 -14.7977 -14.7973 -14.7973 1.8660 1.8660 2.3785 2.3785 7.6337 7.6337 9.1286 9.1286 9.4711 9.4711 9.5775 9.5775 9.6245 9.6245 9.7013 9.7013 10.6874 10.6874 10.8577 10.8577 10.8700 10.8700 10.8716 10.8716 10.8898 10.8898 10.9871 10.9871 11.5350 11.5350 11.5395 11.5395 11.8035 11.8035 11.8429 11.8429 12.1918 12.1918 12.3894 12.3894 12.3942 12.3942 12.5141 12.5141 12.5965 12.5965 12.6396 12.6396 13.9764 13.9764 14.0605 14.0605 14.0796 14.0796 14.1352 14.1352 14.7700 14.7700 15.2679 15.2679 15.2986 15.2986 15.4191 15.4191 15.6712 15.6712 15.7773 15.7773 16.0443 16.0443 16.2619 16.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4755 PWs) bands (ev): -48.2349 -48.2349 -48.2347 -48.2347 -22.5502 -22.5502 -22.5485 -22.5485 -14.8631 -14.8631 -14.8486 -14.8486 -14.8037 -14.8037 -14.8029 -14.8029 1.8767 1.8767 2.8399 2.8399 7.1830 7.1830 8.9252 8.9252 9.2652 9.2652 9.5656 9.5656 9.6866 9.6866 10.2556 10.2556 10.4746 10.4746 10.9175 10.9175 10.9671 10.9671 10.9995 10.9995 11.0475 11.0475 11.1309 11.1309 11.2925 11.2925 11.3761 11.3761 11.8626 11.8626 11.9364 11.9364 12.2627 12.2627 12.2932 12.2932 12.4861 12.4861 12.6450 12.6450 12.7494 12.7494 12.8195 12.8195 12.8842 12.8842 13.3200 13.3200 13.9245 13.9245 14.0633 14.0633 14.1724 14.1724 14.3143 14.3143 14.7923 14.7923 15.5845 15.5845 15.7529 15.7529 15.8657 15.8657 16.2029 16.2029 16.3042 16.3042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0986 0.0986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1697 ( 4748 PWs) bands (ev): -48.2348 -48.2348 -48.2348 -48.2348 -22.5498 -22.5498 -22.5489 -22.5489 -14.8595 -14.8595 -14.8522 -14.8522 -14.8034 -14.8034 -14.8031 -14.8031 2.0724 2.0724 2.5416 2.5416 7.8023 7.8023 8.8176 8.8176 9.2460 9.2460 9.4773 9.4773 9.6054 9.6054 9.7175 9.7175 10.6576 10.6576 10.9153 10.9153 10.9409 10.9409 10.9573 10.9573 10.9782 10.9782 11.0968 11.0968 11.4405 11.4405 11.5762 11.5762 11.7718 11.7718 11.8487 11.8487 12.2290 12.2290 12.3068 12.3068 12.3656 12.3656 12.4110 12.4110 12.5126 12.5126 12.6267 12.6267 13.2170 13.2170 13.5330 13.5330 13.6324 13.6324 13.9165 13.9165 14.3627 14.3627 14.7799 14.7799 15.1592 15.1592 15.2064 15.2064 15.7598 15.7598 15.8921 15.8921 16.5876 16.5876 17.0248 17.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1636 0.1636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4737 PWs) bands (ev): -48.2346 -48.2346 -48.2345 -48.2345 -22.5523 -22.5523 -22.5509 -22.5509 -14.8634 -14.8634 -14.8528 -14.8528 -14.8156 -14.8156 -14.8149 -14.8149 2.4748 2.4748 3.1790 3.1790 7.6837 7.6837 7.8950 7.8950 8.4829 8.4829 9.6160 9.6160 9.8131 9.8131 10.2633 10.2633 10.3895 10.3895 10.8269 10.8269 11.1230 11.1230 11.1627 11.1627 11.1886 11.1886 11.3528 11.3528 11.4826 11.4826 11.5122 11.5122 11.7764 11.7764 11.8600 11.8600 11.9983 11.9983 12.0952 12.0952 12.1496 12.1496 12.4096 12.4096 12.6433 12.6433 12.6957 12.6957 12.7095 12.7095 12.7890 12.7890 13.0553 13.0553 13.3427 13.3427 13.8777 13.8777 14.0481 14.0481 15.0675 15.0675 15.4430 15.4430 15.5775 15.5775 15.8654 15.8654 16.5328 16.5328 16.8583 16.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7727 0.7727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1697 ( 4753 PWs) bands (ev): -48.2346 -48.2346 -48.2345 -48.2345 -22.5520 -22.5520 -22.5513 -22.5513 -14.8609 -14.8609 -14.8557 -14.8557 -14.8154 -14.8154 -14.8150 -14.8150 2.6263 2.6263 2.9736 2.9736 7.8109 7.8109 8.0159 8.0159 8.6664 8.6664 9.5600 9.5600 9.6744 9.6744 9.8140 9.8140 10.4910 10.4910 10.9772 10.9772 11.1399 11.1399 11.1633 11.1633 11.2484 11.2484 11.3348 11.3348 11.4629 11.4629 11.6261 11.6261 11.6769 11.6769 11.8889 11.8889 11.9413 11.9413 12.0851 12.0851 12.1599 12.1599 12.3543 12.3543 12.4439 12.4439 12.4910 12.4910 12.6563 12.6563 12.8718 12.8718 13.0449 13.0449 13.2612 13.2612 13.8580 13.8580 14.1175 14.1175 15.2173 15.2173 15.6154 15.6154 15.8047 15.8047 15.9621 15.9621 16.4041 16.4041 16.9462 16.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9351 0.9351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4757 PWs) bands (ev): -48.2343 -48.2343 -48.2343 -48.2343 -22.5541 -22.5541 -22.5530 -22.5530 -14.8641 -14.8641 -14.8586 -14.8586 -14.8246 -14.8246 -14.8226 -14.8226 3.1545 3.1545 3.5417 3.5417 6.6310 6.6310 7.6725 7.6725 8.7348 8.7348 9.6799 9.6799 9.9375 9.9375 9.9492 9.9492 10.4203 10.4203 10.8600 10.8600 11.2990 11.2990 11.3843 11.3843 11.4146 11.4146 11.4629 11.4629 11.4989 11.4989 11.5211 11.5211 11.6434 11.6434 11.7466 11.7466 11.8188 11.8188 11.9872 11.9872 12.0221 12.0221 12.0997 12.0997 12.3759 12.3759 12.5399 12.5399 12.5584 12.5584 12.6599 12.6599 12.6707 12.6707 12.9214 12.9214 13.8621 13.8621 13.9465 13.9465 14.8952 14.8952 15.3864 15.3864 15.6258 15.6258 16.3375 16.3375 16.4877 16.4877 16.5812 16.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9143 0.9143 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1697 ( 4749 PWs) bands (ev): -48.2343 -48.2343 -48.2343 -48.2343 -22.5537 -22.5537 -22.5533 -22.5533 -14.8629 -14.8629 -14.8601 -14.8601 -14.8238 -14.8238 -14.8229 -14.8229 3.2412 3.2412 3.4334 3.4334 6.8555 6.8555 7.3612 7.3612 9.0494 9.0494 9.7026 9.7026 9.7539 9.7539 9.9082 9.9082 10.2453 10.2453 10.8402 10.8402 11.2996 11.2996 11.3518 11.3518 11.4372 11.4372 11.5066 11.5066 11.5498 11.5498 11.6336 11.6336 11.7099 11.7099 11.7809 11.7809 11.8217 11.8217 11.9308 11.9308 12.0725 12.0725 12.1453 12.1453 12.2534 12.2534 12.4105 12.4105 12.5700 12.5700 12.6256 12.6256 12.7576 12.7576 12.8672 12.8672 13.6597 13.6597 13.7776 13.7776 15.3785 15.3785 15.9500 15.9500 16.0245 16.0245 16.3107 16.3107 16.4067 16.4067 16.5896 16.5896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4729 PWs) bands (ev): -48.2347 -48.2347 -48.2345 -48.2345 -22.5517 -22.5517 -22.5501 -22.5501 -14.8631 -14.8631 -14.8512 -14.8512 -14.8125 -14.8125 -14.8120 -14.8120 2.2878 2.2878 3.0753 3.0753 7.6722 7.6722 8.1017 8.1017 8.8806 8.8806 9.3514 9.3514 9.6300 9.6300 10.3532 10.3532 10.4475 10.4475 10.9814 10.9814 11.0148 11.0148 11.0476 11.0476 11.1255 11.1255 11.2980 11.2980 11.4628 11.4628 11.4935 11.4935 11.8209 11.8209 11.8893 11.8893 12.0692 12.0692 12.1295 12.1295 12.2133 12.2133 12.4890 12.4890 12.4900 12.4900 12.6681 12.6681 12.7312 12.7312 12.9779 12.9779 13.3468 13.3468 13.4318 13.4318 14.0862 14.0862 14.2332 14.2332 14.9037 14.9037 15.5189 15.5189 15.7419 15.7419 16.2071 16.2071 16.3161 16.3161 16.5985 16.5985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1697 ( 4745 PWs) bands (ev): -48.2346 -48.2346 -48.2346 -48.2346 -22.5514 -22.5514 -22.5506 -22.5506 -14.8603 -14.8603 -14.8543 -14.8543 -14.8125 -14.8125 -14.8119 -14.8119 2.4541 2.4541 2.8412 2.8412 8.0641 8.0641 8.1968 8.1968 8.8161 8.8161 9.2258 9.2258 9.6458 9.6458 9.8717 9.8717 10.6227 10.6227 10.9642 10.9642 10.9866 10.9866 11.0544 11.0544 11.2285 11.2285 11.3091 11.3091 11.4254 11.4254 11.6322 11.6322 11.6965 11.6965 11.8387 11.8387 12.0558 12.0558 12.1557 12.1557 12.1776 12.1776 12.2934 12.2934 12.5050 12.5050 12.5502 12.5502 12.7331 12.7331 12.9804 12.9804 13.2005 13.2005 13.2403 13.2403 14.3441 14.3441 14.3848 14.3848 15.1633 15.1633 15.2335 15.2335 15.8763 15.8763 15.9380 15.9380 16.7439 16.7439 16.8471 16.8471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4742 PWs) bands (ev): -48.2344 -48.2344 -48.2343 -48.2343 -22.5535 -22.5535 -22.5526 -22.5526 -14.8630 -14.8630 -14.8558 -14.8558 -14.8235 -14.8235 -14.8223 -14.8223 2.9499 2.9499 3.4488 3.4488 7.1474 7.1474 8.1005 8.1005 8.4706 8.4706 9.1581 9.1581 9.2194 9.2194 10.5183 10.5183 10.7177 10.7177 10.7636 10.7636 11.1349 11.1349 11.1914 11.1914 11.3200 11.3200 11.4533 11.4533 11.5225 11.5225 11.5910 11.5910 11.6578 11.6578 11.7562 11.7562 11.8946 11.8946 11.9287 11.9287 12.0550 12.0550 12.2067 12.2067 12.2941 12.2941 12.4862 12.4862 12.6394 12.6394 12.8489 12.8489 12.9764 12.9764 13.0451 13.0451 13.7994 13.7994 13.8659 13.8659 15.1985 15.1985 15.6256 15.6256 15.8058 15.8058 16.0149 16.0149 16.5107 16.5107 16.7692 16.7692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.8901 0.8901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1697 ( 4741 PWs) bands (ev): -48.2344 -48.2344 -48.2343 -48.2343 -22.5533 -22.5533 -22.5527 -22.5527 -14.8614 -14.8614 -14.8577 -14.8577 -14.8234 -14.8234 -14.8220 -14.8220 3.0612 3.0612 3.3090 3.3090 7.3331 7.3331 7.7746 7.7746 8.8224 8.8224 9.1196 9.1196 9.3780 9.3780 9.9956 9.9956 10.6212 10.6212 10.9619 10.9619 11.0931 11.0931 11.1640 11.1640 11.3773 11.3773 11.5078 11.5078 11.6109 11.6109 11.6590 11.6590 11.7211 11.7211 11.7697 11.7697 11.8615 11.8615 11.9509 11.9509 11.9932 11.9932 12.1228 12.1228 12.3038 12.3038 12.4065 12.4065 12.5974 12.5974 12.6894 12.6894 12.9628 12.9628 13.0492 13.0492 13.7540 13.7540 13.8850 13.8850 15.5496 15.5496 15.7531 15.7531 15.8746 15.8746 16.1116 16.1116 16.5155 16.5155 16.6105 16.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6647 0.6647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4758 PWs) bands (ev): -48.2343 -48.2343 -48.2342 -48.2342 -22.5545 -22.5545 -22.5536 -22.5536 -14.8626 -14.8626 -14.8589 -14.8589 -14.8283 -14.8283 -14.8264 -14.8264 3.3519 3.3519 3.6629 3.6629 6.6480 6.6480 7.6636 7.6636 8.8987 8.8987 8.9917 8.9917 9.1842 9.1842 10.4094 10.4094 10.6438 10.6438 11.0497 11.0497 11.1858 11.1858 11.3239 11.3239 11.3702 11.3702 11.5131 11.5131 11.5607 11.5607 11.5992 11.5992 11.6372 11.6372 11.6990 11.6990 11.8693 11.8693 11.9196 11.9196 12.0060 12.0060 12.0544 12.0544 12.1634 12.1634 12.4846 12.4846 12.5396 12.5396 12.5876 12.5876 12.7329 12.7329 12.8873 12.8873 13.7523 13.7523 13.8063 13.8063 15.3722 15.3722 15.6751 15.6751 15.8469 15.8469 16.1333 16.1333 16.3431 16.3431 16.5961 16.5961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1697 ( 4749 PWs) bands (ev): -48.2342 -48.2342 -48.2342 -48.2342 -22.5542 -22.5542 -22.5538 -22.5538 -14.8619 -14.8619 -14.8600 -14.8600 -14.8280 -14.8280 -14.8262 -14.8262 3.4212 3.4212 3.5767 3.5767 6.8677 6.8677 7.3660 7.3660 9.0091 9.0091 9.0881 9.0881 9.3438 9.3438 9.9528 9.9528 10.6010 10.6010 10.9258 10.9258 11.2029 11.2029 11.3091 11.3091 11.4547 11.4547 11.5377 11.5377 11.5974 11.5974 11.6327 11.6327 11.6702 11.6702 11.7770 11.7770 11.8599 11.8599 11.9152 11.9152 12.0368 12.0368 12.0973 12.0973 12.1389 12.1389 12.3453 12.3453 12.5805 12.5805 12.6235 12.6235 12.8560 12.8560 12.9648 12.9648 13.6238 13.6238 13.6817 13.6817 15.5278 15.5278 15.8311 15.8311 16.0299 16.0299 16.2277 16.2277 16.4980 16.4980 16.5674 16.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4727 PWs) bands (ev): -48.2342 -48.2342 -48.2342 -48.2342 -22.5544 -22.5544 -22.5538 -22.5538 -14.8603 -14.8603 -14.8574 -14.8574 -14.8313 -14.8313 -14.8295 -14.8295 3.4045 3.4045 3.7181 3.7181 7.1032 7.1032 7.9674 7.9674 8.0742 8.0742 8.4864 8.4864 9.0919 9.0919 10.6607 10.6607 10.8615 10.8615 10.9606 10.9606 11.1046 11.1046 11.2224 11.2224 11.4322 11.4322 11.5102 11.5102 11.5431 11.5431 11.6209 11.6209 11.6879 11.6879 11.7178 11.7178 11.8205 11.8205 11.9391 11.9391 11.9841 11.9841 12.0246 12.0246 12.2415 12.2415 12.3885 12.3885 12.5060 12.5060 12.7404 12.7404 12.8414 12.8414 12.8972 12.8972 13.4551 13.4551 13.6917 13.6917 15.5621 15.5621 15.8078 15.8078 15.9901 15.9901 16.1578 16.1578 16.4122 16.4122 16.6068 16.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1697 ( 4737 PWs) bands (ev): -48.2342 -48.2342 -48.2342 -48.2342 -22.5543 -22.5543 -22.5540 -22.5540 -14.8602 -14.8602 -14.8584 -14.8584 -14.8313 -14.8313 -14.8288 -14.8288 3.4751 3.4751 3.6334 3.6334 7.2676 7.2676 7.6665 7.6665 8.2674 8.2674 8.4285 8.4285 9.4116 9.4116 10.1869 10.1869 10.6526 10.6526 10.8101 10.8101 11.1746 11.1746 11.2648 11.2648 11.4596 11.4596 11.5275 11.5275 11.6252 11.6252 11.6527 11.6527 11.6948 11.6948 11.8005 11.8005 11.8441 11.8441 11.9060 11.9060 12.0236 12.0236 12.0691 12.0691 12.1580 12.1580 12.3176 12.3176 12.5456 12.5456 12.6587 12.6587 12.9912 12.9912 13.2041 13.2041 13.5060 13.5060 13.6013 13.6013 15.4524 15.4524 15.5645 15.5645 16.0032 16.0032 16.0493 16.0493 16.4239 16.4239 16.7682 16.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1697 ( 4748 PWs) bands (ev): -48.2348 -48.2348 -48.2348 -48.2348 -22.5498 -22.5498 -22.5489 -22.5489 -14.8595 -14.8595 -14.8522 -14.8522 -14.8034 -14.8034 -14.8031 -14.8031 2.0724 2.0724 2.5416 2.5416 7.8023 7.8023 8.8176 8.8176 9.2460 9.2460 9.4774 9.4774 9.6054 9.6054 9.7175 9.7175 10.6576 10.6576 10.9153 10.9153 10.9409 10.9409 10.9573 10.9573 10.9782 10.9782 11.0968 11.0968 11.4405 11.4405 11.5762 11.5762 11.7718 11.7718 11.8487 11.8487 12.2290 12.2290 12.3068 12.3068 12.3656 12.3656 12.4110 12.4110 12.5126 12.5126 12.6267 12.6267 13.2170 13.2170 13.5330 13.5330 13.6324 13.6324 13.9165 13.9165 14.3627 14.3627 14.7799 14.7799 15.1592 15.1592 15.2064 15.2064 15.7598 15.7598 15.8921 15.8921 16.5876 16.5876 17.0242 17.0242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1636 0.1636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1697 ( 4753 PWs) bands (ev): -48.2346 -48.2346 -48.2345 -48.2345 -22.5520 -22.5520 -22.5513 -22.5513 -14.8609 -14.8609 -14.8557 -14.8557 -14.8154 -14.8154 -14.8150 -14.8150 2.6263 2.6263 2.9736 2.9736 7.8109 7.8109 8.0159 8.0159 8.6664 8.6664 9.5600 9.5600 9.6744 9.6744 9.8140 9.8140 10.4910 10.4910 10.9772 10.9772 11.1399 11.1399 11.1633 11.1633 11.2484 11.2484 11.3348 11.3348 11.4629 11.4629 11.6261 11.6261 11.6769 11.6769 11.8889 11.8889 11.9413 11.9413 12.0851 12.0851 12.1599 12.1599 12.3543 12.3543 12.4439 12.4439 12.4910 12.4910 12.6563 12.6563 12.8718 12.8718 13.0449 13.0449 13.2612 13.2612 13.8580 13.8580 14.1175 14.1175 15.2173 15.2173 15.6154 15.6154 15.8047 15.8047 15.9621 15.9621 16.4041 16.4041 16.9462 16.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9351 0.9351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1697 ( 4749 PWs) bands (ev): -48.2343 -48.2343 -48.2343 -48.2343 -22.5537 -22.5537 -22.5533 -22.5533 -14.8629 -14.8629 -14.8601 -14.8601 -14.8238 -14.8238 -14.8229 -14.8229 3.2412 3.2412 3.4334 3.4334 6.8555 6.8555 7.3612 7.3612 9.0494 9.0494 9.7026 9.7026 9.7539 9.7539 9.9082 9.9082 10.2453 10.2453 10.8402 10.8402 11.2996 11.2996 11.3518 11.3518 11.4372 11.4372 11.5066 11.5066 11.5498 11.5498 11.6336 11.6336 11.7099 11.7099 11.7809 11.7809 11.8217 11.8217 11.9308 11.9308 12.0725 12.0725 12.1453 12.1453 12.2534 12.2534 12.4105 12.4105 12.5700 12.5700 12.6257 12.6257 12.7576 12.7576 12.8672 12.8672 13.6597 13.6597 13.7776 13.7776 15.3785 15.3785 15.9500 15.9500 16.0245 16.0245 16.3107 16.3107 16.4067 16.4067 16.5896 16.5896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1697 ( 4741 PWs) bands (ev): -48.2344 -48.2344 -48.2343 -48.2343 -22.5533 -22.5533 -22.5527 -22.5527 -14.8614 -14.8614 -14.8577 -14.8577 -14.8234 -14.8234 -14.8220 -14.8220 3.0612 3.0612 3.3090 3.3090 7.3331 7.3331 7.7746 7.7746 8.8224 8.8224 9.1196 9.1196 9.3780 9.3780 9.9956 9.9956 10.6212 10.6212 10.9619 10.9619 11.0931 11.0931 11.1640 11.1640 11.3773 11.3773 11.5078 11.5078 11.6109 11.6109 11.6590 11.6590 11.7211 11.7211 11.7697 11.7697 11.8615 11.8615 11.9509 11.9509 11.9932 11.9932 12.1228 12.1228 12.3038 12.3038 12.4065 12.4065 12.5974 12.5974 12.6894 12.6894 12.9628 12.9628 13.0492 13.0492 13.7540 13.7540 13.8850 13.8850 15.5496 15.5496 15.7531 15.7531 15.8746 15.8746 16.1116 16.1116 16.5155 16.5155 16.6105 16.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6647 0.6647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8943 ev ! total energy = -692.71444262 Ry Harris-Foulkes estimate = -692.71444262 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.89399115 Ry hartree contribution = 141.06060569 Ry xc contribution = -275.30983746 Ry ewald contribution = -428.57072868 Ry smearing contrib. (-TS) = -0.00049103 Ry convergence has been achieved in 15 iterations Writing output data file HfNi2Sb.save init_run : 1.94s CPU 2.03s WALL ( 1 calls) electrons : 77.21s CPU 78.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.63s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 65.43s CPU 66.27s WALL ( 15 calls) sum_band : 9.72s CPU 9.80s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) newd : 2.04s CPU 2.05s WALL ( 16 calls) mix_rho : 0.04s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 620 calls) cegterg : 62.28s CPU 62.99s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.73s CPU 2.75s WALL ( 300 calls) addusdens : 1.06s CPU 1.06s WALL ( 15 calls) Called by *egterg: h_psi : 32.10s CPU 32.58s WALL ( 1302 calls) s_psi : 6.35s CPU 6.33s WALL ( 1302 calls) g_psi : 0.09s CPU 0.08s WALL ( 982 calls) cdiaghg : 18.02s CPU 18.31s WALL ( 1282 calls) cegterg:over : 2.62s CPU 2.65s WALL ( 982 calls) cegterg:upda : 1.94s CPU 1.98s WALL ( 982 calls) cegterg:last : 0.86s CPU 0.84s WALL ( 325 calls) cdiaghg:chol : 1.06s CPU 1.10s WALL ( 1282 calls) cdiaghg:inve : 0.73s CPU 0.75s WALL ( 1282 calls) cdiaghg:para : 1.48s CPU 1.43s WALL ( 2564 calls) Called by h_psi: h_psi:vloc : 22.92s CPU 23.23s WALL ( 1302 calls) h_psi:vnl : 9.07s CPU 9.21s WALL ( 1302 calls) add_vuspsi : 5.12s CPU 5.13s WALL ( 1302 calls) General routines calbec : 5.37s CPU 5.49s WALL ( 1602 calls) fft : 0.22s CPU 0.21s WALL ( 480 calls) ffts : 0.01s CPU 0.02s WALL ( 124 calls) fftw : 24.89s CPU 25.30s WALL ( 361092 calls) interpolate : 0.06s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 10.01s CPU 10.42s WALL ( 361696 calls) PWSCF : 1m23.36s CPU 1m25.54s WALL This run was terminated on: 19:27: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=