Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:13 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 54 31 8 2334 1025 156 Max 55 32 9 2339 1046 165 Sum 1945 1135 313 84101 37207 5823 bravais-lattice index = 14 lattice parameter (alat) = 9.3296 a.u. unit-cell volume = 854.6822 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.329577 celldm(2)= 1.000000 celldm(3)= 1.215313 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 1.215313 ) 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 0.822833 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 PseudoPot. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Ni 10.00 58.69340 Ni( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2057083), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4114167), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2057083), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.4114167), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2057083), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.4114167), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2057083), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4114167), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2057083), wk = 0.0416667 k( 15) = ( 0.1666667 0.2886751 -0.4114167), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2057083), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.4114167), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2057083), wk = 0.0138889 k( 21) = ( 0.3333333 0.5773503 -0.4114167), wk = 0.0138889 k( 22) = ( -0.1666667 -0.2886751 0.2057083), wk = 0.0416667 k( 23) = ( -0.1666667 -0.4811252 0.2057083), wk = 0.0833333 k( 24) = ( -0.3333333 -0.5773503 0.2057083), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0416667 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( -0.1666667 -0.1666667 0.2500000), wk = 0.0416667 k( 23) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0833333 k( 24) = ( -0.3333333 -0.3333333 0.2500000), wk = 0.0138889 Dense grid: 84101 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 37207 G-vectors FFT dimensions: ( 45, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 268, 74) NL pseudopotentials 0.38 Mb ( 134, 186) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2338) G-vector shells 0.01 Mb ( 1081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 268, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.42 Mb ( 186, 2, 74) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 61.98083, renormalised to 62.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 12.4 secs total energy = -383.70975096 Ry Harris-Foulkes estimate = -387.02968770 Ry estimated scf accuracy < 4.17892292 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 3.6 total cpu time spent up to now is 20.3 secs total energy = -384.54202429 Ry Harris-Foulkes estimate = -391.65268176 Ry estimated scf accuracy < 19.75180551 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 3.2 total cpu time spent up to now is 27.3 secs total energy = -386.41134722 Ry Harris-Foulkes estimate = -386.64565540 Ry estimated scf accuracy < 0.49152535 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 3.6 total cpu time spent up to now is 34.2 secs total energy = -386.43194095 Ry Harris-Foulkes estimate = -386.66353281 Ry estimated scf accuracy < 1.28236403 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.4 secs total energy = -386.56155448 Ry Harris-Foulkes estimate = -386.57379606 Ry estimated scf accuracy < 0.11935354 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.1 total cpu time spent up to now is 44.9 secs total energy = -386.56650464 Ry Harris-Foulkes estimate = -386.56801872 Ry estimated scf accuracy < 0.01046012 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 8.1 total cpu time spent up to now is 54.5 secs total energy = -386.56960522 Ry Harris-Foulkes estimate = -386.56993373 Ry estimated scf accuracy < 0.00134872 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 2.7 total cpu time spent up to now is 60.0 secs total energy = -386.56941466 Ry Harris-Foulkes estimate = -386.56971192 Ry estimated scf accuracy < 0.00118492 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 3.0 total cpu time spent up to now is 66.5 secs total energy = -386.56947756 Ry Harris-Foulkes estimate = -386.56961850 Ry estimated scf accuracy < 0.00102611 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 71.4 secs total energy = -386.56954955 Ry Harris-Foulkes estimate = -386.56955013 Ry estimated scf accuracy < 0.00000244 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 4.1 total cpu time spent up to now is 80.6 secs total energy = -386.56955653 Ry Harris-Foulkes estimate = -386.56955707 Ry estimated scf accuracy < 0.00000380 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 1.2 total cpu time spent up to now is 85.5 secs total energy = -386.56955670 Ry Harris-Foulkes estimate = -386.56955681 Ry estimated scf accuracy < 0.00000043 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 2.5 total cpu time spent up to now is 91.6 secs total energy = -386.56955667 Ry Harris-Foulkes estimate = -386.56955678 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-10, avg # of iterations = 1.5 total cpu time spent up to now is 96.6 secs total energy = -386.56955666 Ry Harris-Foulkes estimate = -386.56955669 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.1 total cpu time spent up to now is 104.5 secs total energy = -386.56955670 Ry Harris-Foulkes estimate = -386.56955671 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-11, avg # of iterations = 1.0 total cpu time spent up to now is 109.3 secs total energy = -386.56955669 Ry Harris-Foulkes estimate = -386.56955670 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 3.0 total cpu time spent up to now is 116.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4651 PWs) bands (ev): -22.2881 -22.2881 -17.5938 -17.5938 -14.3015 -14.3015 -13.8642 -13.8642 -13.7726 -13.7726 -12.5719 -12.5719 -12.5697 -12.5697 -6.1761 -6.1761 -6.0572 -6.0572 -5.8081 -5.8081 -5.7864 -5.7864 -2.1911 -2.1911 -1.8500 -1.8500 -1.5874 -1.5874 -0.3713 -0.3713 0.3898 0.3898 0.3904 0.3904 1.0514 1.0514 1.0788 1.0788 1.7154 1.7154 2.1800 2.1800 2.1910 2.1910 2.4791 2.4791 2.5137 2.5137 2.5786 2.5786 2.9708 2.9708 3.1771 3.1771 3.5830 3.5830 3.5968 3.5968 3.6748 3.6748 3.6940 3.6940 5.0974 5.0974 5.1113 5.1113 7.6557 7.6557 11.3146 11.3146 11.7045 11.7045 12.6346 12.6354 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 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 0.2057 ( 4657 PWs) bands (ev): -22.2873 -22.2873 -17.6012 -17.6012 -14.2847 -14.2845 -13.8660 -13.8599 -13.7752 -13.7687 -12.5779 -12.5755 -12.5652 -12.5632 -6.6578 -6.6570 -6.0154 -5.9657 -5.8339 -5.7862 -5.3290 -5.3288 -2.1842 -2.1101 -1.8204 -1.7253 -1.6752 -1.6508 -0.2867 -0.2866 0.3407 0.3407 0.4090 0.4108 1.0436 1.0706 1.0767 1.1057 1.7814 1.7824 2.0328 2.0402 2.1521 2.1527 2.3399 2.3411 2.4670 2.5006 2.5380 2.5679 2.9743 2.9766 3.0996 3.1018 3.5766 3.5776 3.5914 3.5921 3.6681 3.6856 3.7126 3.7304 5.0845 5.0987 5.1013 5.1162 7.9487 7.9487 11.4043 11.4108 11.7409 11.8197 12.4503 12.4720 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 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 0.0000-0.4114 ( 4680 PWs) bands (ev): -22.2865 -22.2865 -17.6086 -17.6086 -14.2677 -14.2677 -13.8617 -13.8617 -13.7713 -13.7713 -12.5711 -12.5711 -12.5690 -12.5690 -6.8821 -6.8821 -6.0112 -6.0112 -5.8336 -5.8336 -5.0091 -5.0091 -2.1274 -2.1274 -1.7207 -1.7207 -1.6933 -1.6933 -0.1927 -0.1927 0.3567 0.3567 0.3578 0.3578 1.0673 1.0673 1.0957 1.0957 1.8598 1.8598 2.0147 2.0147 2.0168 2.0168 2.1036 2.1036 2.5140 2.5140 2.5412 2.5412 2.9818 2.9818 3.0157 3.0157 3.5681 3.5681 3.5836 3.5836 3.7094 3.7094 3.7255 3.7255 5.0893 5.0893 5.1046 5.1046 8.2491 8.2491 11.4504 11.4504 11.9936 11.9936 12.1981 12.1981 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 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 0.1925-0.0000 ( 4627 PWs) bands (ev): -22.2871 -22.2871 -17.5576 -17.5576 -14.2762 -14.2694 -13.9238 -13.9191 -13.8160 -13.8136 -12.5939 -12.5925 -12.5851 -12.5850 -6.2783 -6.2758 -6.0193 -5.9724 -5.8296 -5.7804 -5.6675 -5.6622 -2.1787 -2.0950 -1.7914 -1.7742 -1.6579 -1.5916 -0.3037 -0.2960 0.2948 0.2956 0.4733 0.4767 1.0366 1.0539 1.2313 1.2397 1.9100 1.9174 1.9953 2.0018 2.1012 2.1199 2.3577 2.3622 2.3846 2.4108 2.6728 2.6819 2.9985 3.0576 3.0835 3.0863 3.3395 3.3582 3.5197 3.5274 3.6624 3.7121 3.8577 3.8652 5.0137 5.0169 5.0749 5.0789 7.8891 7.8893 11.2467 11.2598 11.7823 11.9334 12.4898 12.5508 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 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 0.1925 0.2057 ( 4653 PWs) bands (ev): -22.2865 -22.2865 -17.5630 -17.5630 -14.2633 -14.2588 -13.9236 -13.9203 -13.8143 -13.8123 -12.5940 -12.5926 -12.5851 -12.5841 -6.5939 -6.5649 -6.0188 -5.9566 -5.8223 -5.7944 -5.3464 -5.3132 -2.1432 -2.0970 -1.7598 -1.7081 -1.6748 -1.6486 -0.2417 -0.2334 0.2935 0.2946 0.4578 0.4627 1.0525 1.0702 1.2122 1.2194 1.8850 1.8984 1.9252 1.9410 2.1048 2.1150 2.2855 2.3064 2.4180 2.4316 2.5924 2.5999 2.9683 2.9880 3.0502 3.0973 3.3578 3.3765 3.5142 3.5223 3.6835 3.7317 3.8577 3.8662 4.9974 5.0005 5.0696 5.0740 8.0959 8.0973 11.3497 11.4437 11.8221 11.9526 12.4071 12.5741 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 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 0.1925-0.4114 ( 4652 PWs) bands (ev): -22.2859 -22.2859 -17.5683 -17.5683 -14.2499 -14.2483 -13.9230 -13.9226 -13.8120 -13.8116 -12.5924 -12.5921 -12.5856 -12.5848 -6.7672 -6.7435 -6.0320 -5.9793 -5.8299 -5.8295 -5.0879 -5.0482 -2.1539 -2.0877 -1.7743 -1.7068 -1.6403 -1.6250 -0.1727 -0.1633 0.2974 0.2989 0.4324 0.4381 1.0689 1.0871 1.1858 1.1910 1.8157 1.8232 1.9235 1.9319 2.1250 2.1280 2.2370 2.2446 2.3846 2.3936 2.5546 2.5548 2.9077 2.9090 3.0592 3.1122 3.3697 3.3887 3.5083 3.5161 3.7047 3.7521 3.8560 3.8645 4.9838 4.9865 5.0644 5.0677 8.3068 8.3086 11.4907 11.7233 11.8277 12.0247 12.2627 12.3465 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 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 0.3849-0.0000 ( 4640 PWs) bands (ev): -22.2853 -22.2853 -17.4810 -17.4810 -14.2264 -14.2171 -14.0595 -14.0567 -13.8706 -13.8638 -12.6445 -12.6433 -12.6131 -12.6131 -6.3708 -6.3689 -6.0038 -5.9541 -5.8294 -5.7821 -5.4102 -5.4091 -2.1294 -2.0298 -1.7366 -1.6470 -1.5559 -1.5465 -0.2793 -0.2718 0.3530 0.3593 0.6378 0.6421 1.1219 1.1563 1.4464 1.4653 1.5714 1.5724 1.7816 1.7839 2.0071 2.0100 2.2794 2.2934 2.4609 2.4687 2.5369 2.5374 2.8970 2.9181 3.1356 3.1468 3.2560 3.2980 3.4896 3.4933 3.6511 3.6978 3.9297 3.9393 4.9669 4.9706 5.0077 5.0131 8.2485 8.2489 11.3245 11.3484 11.9393 12.0413 12.6900 12.7228 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 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 0.3849 0.2057 ( 4648 PWs) bands (ev): -22.2849 -22.2849 -17.4820 -17.4820 -14.2277 -14.2171 -14.0692 -14.0587 -13.8642 -13.8591 -12.6375 -12.6363 -12.6194 -12.6185 -6.4525 -6.3855 -6.0477 -5.9145 -5.8257 -5.8069 -5.3506 -5.2923 -2.1377 -2.0685 -1.7389 -1.6864 -1.5325 -1.5139 -0.2544 -0.2460 0.3643 0.3712 0.5810 0.5869 1.1538 1.1883 1.4282 1.4496 1.5905 1.6014 1.7055 1.7190 2.0695 2.0746 2.3145 2.3343 2.4092 2.4326 2.5180 2.5330 2.9137 2.9330 3.0932 3.1073 3.2840 3.3242 3.4552 3.4604 3.6816 3.7261 3.9165 3.9271 4.9478 4.9530 5.0046 5.0096 8.3073 8.3088 11.3533 11.5789 11.7764 12.0758 12.6812 12.7950 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 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 0.3849-0.4114 ( 4652 PWs) bands (ev): -22.2845 -22.2845 -17.4829 -17.4829 -14.2232 -14.2213 -14.0706 -14.0706 -13.8565 -13.8555 -12.6353 -12.6351 -12.6199 -12.6189 -6.4958 -6.4433 -6.0342 -5.9388 -5.8179 -5.8103 -5.2699 -5.2094 -2.1625 -2.0939 -1.7842 -1.7159 -1.4830 -1.4703 -0.2282 -0.2197 0.3764 0.3834 0.5275 0.5330 1.1900 1.2248 1.4294 1.4500 1.5926 1.5968 1.6321 1.6462 2.1547 2.1601 2.3266 2.3323 2.3943 2.3985 2.4992 2.5160 2.9331 2.9494 3.0450 3.0629 3.3120 3.3505 3.4302 3.4340 3.7049 3.7491 3.9046 3.9156 4.9315 4.9338 5.0005 5.0049 8.3644 8.3662 11.4225 11.5260 12.0535 12.0979 12.6018 12.7280 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 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 = 0.0000-0.5774 0.0000 ( 4652 PWs) bands (ev): -22.2844 -22.2844 -17.4403 -17.4403 -14.2227 -14.2227 -14.1037 -14.1037 -13.8881 -13.8881 -12.6727 -12.6727 -12.6267 -12.6267 -6.4024 -6.4024 -5.9791 -5.9791 -5.8041 -5.8041 -5.2846 -5.2846 -2.0852 -2.0852 -1.6340 -1.6340 -1.4626 -1.4626 -0.3173 -0.3173 0.5176 0.5176 0.7490 0.7490 1.1751 1.1751 1.3111 1.3111 1.4111 1.4111 1.7862 1.7862 1.9400 1.9400 2.2731 2.2731 2.3316 2.3316 2.4614 2.4614 2.9226 2.9226 3.1778 3.1778 3.3293 3.3293 3.6025 3.6025 3.6867 3.6867 3.8249 3.8249 4.9674 4.9674 5.0107 5.0107 8.3789 8.3789 11.4631 11.4631 12.0599 12.0599 12.6654 12.6654 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 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 = 0.0000-0.5774 0.2057 ( 4660 PWs) bands (ev): -22.2841 -22.2841 -17.4389 -17.4389 -14.2386 -14.2222 -14.1210 -14.1034 -13.8824 -13.8783 -12.6628 -12.6620 -12.6351 -12.6342 -6.3814 -6.2826 -6.0744 -5.8898 -5.8409 -5.8125 -5.3473 -5.2755 -2.1528 -2.0712 -1.7048 -1.6581 -1.4539 -1.4180 -0.3006 -0.2990 0.5214 0.5217 0.6574 0.6635 1.2219 1.2310 1.3030 1.3114 1.4437 1.4498 1.8918 1.8995 1.9110 1.9199 2.2503 2.2582 2.2873 2.2954 2.4933 2.4949 2.9266 2.9305 3.1759 3.1773 3.3569 3.3595 3.5748 3.5782 3.7097 3.7177 3.7737 3.7768 4.9605 4.9683 5.0026 5.0069 8.3761 8.3774 11.3565 11.6272 11.7810 12.1617 12.8261 12.8790 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 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 = 0.0000-0.5774-0.4114 ( 4640 PWs) bands (ev): -22.2839 -22.2839 -17.4374 -17.4374 -14.2382 -14.2382 -14.1204 -14.1204 -13.8728 -13.8728 -12.6562 -12.6562 -12.6384 -12.6384 -6.3103 -6.3103 -5.9555 -5.9555 -5.7885 -5.7885 -5.3833 -5.3833 -2.1380 -2.1380 -1.7391 -1.7391 -1.3870 -1.3870 -0.2834 -0.2834 0.5238 0.5238 0.5844 0.5844 1.2611 1.2611 1.3091 1.3091 1.4912 1.4912 1.8445 1.8445 2.0143 2.0143 2.2025 2.2025 2.3125 2.3125 2.5247 2.5247 2.9338 2.9338 3.1761 3.1761 3.3812 3.3812 3.5607 3.5607 3.7219 3.7219 3.7348 3.7348 4.9661 4.9661 4.9963 4.9963 8.3695 8.3695 11.3477 11.3477 12.1069 12.1069 12.9563 12.9563 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 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 = 0.1667 0.2887-0.0000 ( 4650 PWs) bands (ev): -22.2858 -22.2858 -17.5009 -17.5006 -14.2372 -14.2261 -14.0201 -14.0055 -13.8788 -13.8609 -12.6308 -12.6292 -12.6059 -12.6050 -6.3739 -6.3206 -6.0386 -5.9222 -5.8416 -5.7785 -5.4936 -5.4466 -2.1431 -2.0177 -1.7780 -1.6405 -1.6243 -1.5747 -0.2482 -0.2357 0.2703 0.2725 0.5753 0.5913 1.1577 1.1782 1.3474 1.3959 1.6636 1.6710 1.7941 1.8179 2.1035 2.1163 2.3644 2.3794 2.4287 2.4362 2.5097 2.5206 2.9990 3.0220 3.0957 3.1057 3.1985 3.2696 3.4172 3.4223 3.7007 3.7546 3.9481 3.9573 4.9209 4.9226 5.0645 5.0745 8.1672 8.1681 11.2713 11.3090 11.9032 12.0289 12.6545 12.7099 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 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 = 0.1667 0.2887 0.2057 ( 4644 PWs) bands (ev): -22.2853 -22.2853 -17.5032 -17.5029 -14.2326 -14.2231 -14.0242 -14.0153 -13.8744 -13.8629 -12.6152 -12.6143 -12.6107 -12.6095 -6.5386 -6.4720 -6.0535 -5.9172 -5.8371 -5.8054 -5.3096 -5.2464 -2.1338 -2.0367 -1.7833 -1.6762 -1.5422 -1.5030 -0.2164 -0.2053 0.2731 0.2749 0.5749 0.5884 1.1665 1.1895 1.3281 1.3703 1.6485 1.6631 1.7208 1.7428 2.0640 2.0886 2.3875 2.4059 2.4413 2.4449 2.4568 2.4753 2.9909 2.9991 3.0306 3.0642 3.2190 3.2794 3.4429 3.4524 3.7022 3.7581 3.9388 3.9490 4.8995 4.9008 5.0554 5.0651 8.2840 8.2862 11.4817 11.6133 11.8179 12.0460 12.5198 12.7657 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 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 = 0.1667 0.2887-0.4114 ( 4648 PWs) bands (ev): -22.2849 -22.2849 -17.5052 -17.5049 -14.2265 -14.2233 -14.0236 -14.0162 -13.8693 -13.8602 -12.6223 -12.6220 -12.6117 -12.6105 -6.5659 -6.5173 -6.0429 -5.9450 -5.8231 -5.8216 -5.2171 -5.1579 -2.1556 -2.0748 -1.7948 -1.7227 -1.5557 -1.4984 -0.1782 -0.1654 0.2702 0.2728 0.5465 0.5605 1.1370 1.1575 1.3540 1.3959 1.6124 1.6345 1.7677 1.7814 2.1250 2.1504 2.3631 2.3664 2.4298 2.4365 2.4715 2.4771 2.9638 2.9672 3.0706 3.0961 3.2074 3.2629 3.4005 3.4144 3.7318 3.7861 3.9434 3.9509 4.8892 4.8917 5.0510 5.0603 8.3537 8.3557 11.4139 11.7018 11.8771 12.2076 12.4372 12.5775 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 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 = 0.1667 0.4811-0.0000 ( 4669 PWs) bands (ev): -22.2844 -22.2844 -17.4410 -17.4403 -14.2206 -14.1991 -14.0878 -14.0800 -13.9379 -13.9128 -12.6708 -12.6699 -12.6256 -12.6244 -6.4315 -6.3567 -6.0494 -5.9106 -5.8321 -5.7947 -5.3005 -5.2456 -2.1025 -2.0401 -1.6833 -1.6130 -1.4973 -1.4681 -0.2518 -0.2434 0.4184 0.4277 0.6437 0.6663 1.1134 1.1536 1.3443 1.3606 1.5076 1.5257 1.7500 1.7653 1.9413 1.9536 2.2578 2.2728 2.3727 2.3787 2.5299 2.5523 2.9821 2.9981 3.0946 3.1112 3.2221 3.2876 3.4211 3.4408 3.7727 3.8094 3.9183 3.9390 4.9351 4.9446 5.0382 5.0500 8.3637 8.3655 11.3839 11.5219 11.9312 12.1429 12.7518 12.7938 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 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 = 0.1667 0.4811 0.2057 ( 4656 PWs) bands (ev): -22.2841 -22.2841 -17.4400 -17.4393 -14.2248 -14.2064 -14.0985 -14.0846 -13.9377 -13.9224 -12.6430 -12.6421 -12.6313 -12.6308 -6.4718 -6.3747 -6.0819 -5.9197 -5.8516 -5.8197 -5.2436 -5.1702 -2.1309 -2.0386 -1.7156 -1.6174 -1.4410 -1.3281 -0.2318 -0.2246 0.4265 0.4370 0.6344 0.6519 1.1298 1.1701 1.3764 1.3865 1.4690 1.4900 1.7377 1.7530 1.8732 1.8871 2.2246 2.2453 2.3604 2.3662 2.5380 2.5576 2.9812 3.0013 3.0663 3.0871 3.2348 3.3073 3.4461 3.4625 3.7453 3.7881 3.8970 3.9167 4.9422 4.9510 5.0236 5.0348 8.4051 8.4075 11.6001 11.6646 12.0845 12.1104 12.8288 12.8770 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 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 = 0.1667 0.4811-0.4114 ( 4648 PWs) bands (ev): -22.2839 -22.2839 -17.4382 -17.4375 -14.2264 -14.2141 -14.0978 -14.0946 -13.9288 -13.9150 -12.6503 -12.6499 -12.6386 -12.6379 -6.3157 -6.2406 -6.0312 -5.8991 -5.8152 -5.7953 -5.4123 -5.3581 -2.1372 -2.0797 -1.7623 -1.7159 -1.4850 -1.4117 -0.2181 -0.2105 0.4028 0.4173 0.6248 0.6387 1.1847 1.2269 1.3465 1.3519 1.4743 1.4973 1.8130 1.8281 1.9617 1.9815 2.2317 2.2502 2.4431 2.4509 2.5373 2.5570 2.9921 3.0078 3.0807 3.1043 3.2185 3.2878 3.4003 3.4164 3.7335 3.7830 3.9198 3.9330 4.9435 4.9534 5.0303 5.0405 8.3593 8.3603 11.2470 11.5378 11.8827 12.2772 12.8793 12.9663 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 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 = 0.3333 0.5774-0.0000 ( 4680 PWs) bands (ev): -22.2840 -22.2840 -17.4205 -17.4195 -14.2212 -14.1793 -14.0734 -14.0635 -14.0150 -13.9630 -12.6828 -12.6820 -12.6312 -12.6297 -6.4533 -6.3470 -6.0782 -5.8732 -5.8495 -5.8056 -5.2315 -5.1614 -2.0688 -2.0529 -1.6540 -1.5983 -1.5045 -1.4228 -0.2035 -0.1982 0.5040 0.5379 0.5414 0.5448 1.0229 1.0397 1.2365 1.2387 1.4962 1.5119 1.8092 1.8108 2.1247 2.1312 2.1706 2.1768 2.3638 2.3732 2.5110 2.5336 3.0507 3.0590 3.0867 3.1285 3.1340 3.1438 3.3318 3.3630 3.8853 3.9400 3.9494 3.9567 4.9459 4.9549 5.0455 5.0541 8.3986 8.4013 11.3920 11.7010 11.8022 12.2775 12.8446 12.9137 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 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 = 0.3333 0.5774 0.2057 ( 4665 PWs) bands (ev): -22.2837 -22.2837 -17.4186 -17.4175 -14.2203 -14.1911 -14.0742 -14.0575 -14.0360 -13.9910 -12.6417 -12.6402 -12.6399 -12.6390 -6.4704 -6.3647 -6.0887 -5.9505 -5.8495 -5.8294 -5.1854 -5.1103 -2.1039 -2.0421 -1.6901 -1.5390 -1.4646 -1.2591 -0.1690 -0.1629 0.4986 0.5378 0.5866 0.5953 1.0497 1.0679 1.2403 1.2413 1.4857 1.4983 1.6078 1.6079 2.1195 2.1299 2.1835 2.1920 2.3538 2.3547 2.5005 2.5136 2.9868 2.9889 3.1040 3.1543 3.1600 3.1688 3.3472 3.3762 3.8573 3.9119 3.9313 3.9386 4.9675 4.9763 5.0346 5.0405 8.4341 8.4370 11.6111 11.8086 12.1275 12.4202 12.8200 12.9346 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 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 = 0.3333 0.5774-0.4114 ( 4638 PWs) bands (ev): -22.2835 -22.2835 -17.4154 -17.4143 -14.2224 -14.1984 -14.0772 -14.0502 -14.0384 -13.9886 -12.6543 -12.6532 -12.6484 -12.6473 -6.1956 -6.0591 -6.0499 -5.8814 -5.8019 -5.7907 -5.5309 -5.4774 -2.1170 -2.0422 -1.7346 -1.6257 -1.6131 -1.4474 -0.1710 -0.1650 0.4737 0.5153 0.6100 0.6165 1.1178 1.1434 1.2182 1.2250 1.5309 1.5523 1.7216 1.7361 2.1268 2.1276 2.2466 2.2564 2.4734 2.4872 2.5023 2.5120 3.0239 3.0250 3.0886 3.1425 3.1462 3.1490 3.2948 3.3314 3.8194 3.8764 3.9720 3.9791 4.9821 4.9909 5.0493 5.0539 8.3447 8.3458 11.1580 11.6095 11.7313 12.3503 12.9584 12.9585 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 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 =-0.1667-0.2887 0.2057 ( 4644 PWs) bands (ev): -22.2853 -22.2853 -17.5029 -17.5026 -14.2317 -14.2267 -14.0188 -14.0054 -13.8743 -13.8579 -12.6326 -12.6310 -12.6126 -12.6115 -6.4199 -6.3967 -5.9928 -5.9638 -5.8107 -5.7979 -5.3840 -5.3693 -2.1152 -2.0980 -1.7351 -1.7236 -1.6214 -1.5997 -0.2134 -0.1994 0.2731 0.2757 0.5459 0.5623 1.1281 1.1472 1.3541 1.3963 1.6672 1.6868 1.8197 1.8318 2.1544 2.1633 2.3595 2.3629 2.4104 2.4200 2.5207 2.5310 3.0151 3.0225 3.0928 3.1140 3.1802 3.2473 3.3720 3.3798 3.7303 3.7830 3.9521 3.9589 4.9122 4.9152 5.0604 5.0698 8.2365 8.2374 11.2212 11.4273 11.8250 12.0740 12.6302 12.6918 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 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 =-0.1667-0.4811 0.2057 ( 4656 PWs) bands (ev): -22.2842 -22.2842 -17.4392 -17.4385 -14.2245 -14.2052 -14.0921 -14.0839 -13.9293 -13.9052 -12.6749 -12.6738 -12.6364 -12.6353 -6.2454 -6.1903 -6.0038 -5.9061 -5.8121 -5.7900 -5.4743 -5.4286 -2.1234 -2.0805 -1.7289 -1.6988 -1.5521 -1.5406 -0.2391 -0.2306 0.4054 0.4168 0.6239 0.6432 1.1644 1.2053 1.3138 1.3256 1.5241 1.5453 1.8159 1.8324 2.0268 2.0512 2.2916 2.3021 2.4356 2.4453 2.5228 2.5472 2.9917 3.0067 3.1074 3.1307 3.2089 3.2693 3.3755 3.3928 3.7628 3.8075 3.9367 3.9501 4.9354 4.9463 5.0467 5.0569 8.3190 8.3197 11.1228 11.4984 11.6551 12.1702 12.8631 12.8942 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 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 =-0.3333-0.5774 0.2057 ( 4665 PWs) bands (ev): -22.2838 -22.2838 -17.4174 -17.4163 -14.2226 -14.1874 -14.0772 -14.0564 -14.0165 -13.9605 -12.6915 -12.6905 -12.6438 -12.6427 -6.1471 -6.0417 -5.9999 -5.8113 -5.8032 -5.7536 -5.6046 -5.5682 -2.0856 -2.0815 -1.7080 -1.7016 -1.6012 -1.5920 -0.2060 -0.2009 0.4876 0.5276 0.5595 0.5656 1.0816 1.1028 1.2221 1.2283 1.5405 1.5653 1.8962 1.9061 2.1307 2.1337 2.2625 2.2681 2.4400 2.4447 2.5650 2.5751 3.0436 3.0926 3.1029 3.1101 3.1224 3.1370 3.2768 3.3148 3.8482 3.9054 3.9893 3.9967 4.9602 4.9693 5.0608 5.0681 8.3081 8.3090 11.0118 11.4174 11.6182 12.2008 12.9999 13.1704 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 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 4.3194 ev ! total energy = -386.56955670 Ry Harris-Foulkes estimate = -386.56955670 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.49064267 Ry hartree contribution = 126.97635567 Ry xc contribution = -113.49963976 Ry ewald contribution = -227.55562993 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file KNiIO6.save init_run : 5.52s CPU 2.97s WALL ( 1 calls) electrons : 208.12s CPU 110.45s WALL ( 1 calls) Called by init_run: wfcinit : 3.98s CPU 2.09s WALL ( 1 calls) potinit : 0.26s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 172.39s CPU 91.47s WALL ( 17 calls) sum_band : 29.93s CPU 15.93s WALL ( 17 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.23s CPU 0.12s WALL ( 18 calls) newd : 5.52s CPU 2.91s WALL ( 18 calls) mix_rho : 0.21s CPU 0.11s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.29s WALL ( 840 calls) cegterg : 167.31s CPU 88.85s WALL ( 408 calls) Called by sum_band: sum_band:bec : 5.36s CPU 2.72s WALL ( 408 calls) addusdens : 3.10s CPU 1.90s WALL ( 17 calls) Called by *egterg: h_psi : 102.54s CPU 54.35s WALL ( 1634 calls) s_psi : 7.67s CPU 3.89s WALL ( 1634 calls) g_psi : 0.14s CPU 0.08s WALL ( 1202 calls) cdiaghg : 43.25s CPU 23.25s WALL ( 1610 calls) cegterg:over : 6.46s CPU 3.37s WALL ( 1202 calls) cegterg:upda : 4.30s CPU 2.32s WALL ( 1202 calls) cegterg:last : 1.57s CPU 0.87s WALL ( 411 calls) cdiaghg:chol : 2.59s CPU 1.31s WALL ( 1610 calls) cdiaghg:inve : 1.45s CPU 0.82s WALL ( 1610 calls) cdiaghg:para : 2.93s CPU 1.55s WALL ( 3220 calls) Called by h_psi: h_psi:vloc : 85.53s CPU 45.60s WALL ( 1634 calls) h_psi:vnl : 16.74s CPU 8.62s WALL ( 1634 calls) add_vuspsi : 9.82s CPU 4.97s WALL ( 1634 calls) General routines calbec : 9.43s CPU 4.99s WALL ( 2042 calls) fft : 0.48s CPU 0.25s WALL ( 542 calls) ffts : 0.08s CPU 0.05s WALL ( 140 calls) fftw : 96.90s CPU 51.70s WALL ( 378160 calls) interpolate : 0.18s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 46.54s CPU 24.75s WALL ( 378842 calls) PWSCF : 3m38.58s CPU 1m59.52s WALL This run was terminated on: 4: 2:12 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=