Program PWSCF v.5.1.1 starts on 15Oct2015 at 5:44:11 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 18 5 2356 1344 203 Max 27 19 6 2379 1377 218 Sum 1285 889 253 113759 65173 9959 bravais-lattice index = 14 lattice parameter (alat) = 8.2203 a.u. unit-cell volume = 1453.2290 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.220308 celldm(2)= 1.000000 celldm(3)= 3.020920 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 3.020920 ) 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 0.331025 ) PseudoPot. # 1 for K read from file: /home/autes/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. # 2 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Sb read from file: /home/autes/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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Sn 14.00 118.71000 Sn( 1.00) Sb 5.00 121.76000 Sb( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v 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 3s_v -3s_v 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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 0.1103417), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1103417), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1103417), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1103417), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1103417), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1103417), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1103417), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1103417), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.1103417), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1103417), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1103417), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.1103417), 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 -0.2857143 0.3333333), wk = 0.0816327 Dense grid: 113759 G-vectors FFT dimensions: ( 45, 45, 135) Smooth grid: 65173 G-vectors FFT dimensions: ( 40, 40, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 362, 68) NL pseudopotentials 0.56 Mb ( 181, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2373) G-vector shells 0.01 Mb ( 1200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 362, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.42 Mb ( 204, 2, 68) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.95898, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 46.1 secs per-process dynamical memory: 51.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 4.8 total cpu time spent up to now is 73.8 secs total energy = -483.35218291 Ry Harris-Foulkes estimate = -483.37120336 Ry estimated scf accuracy < 0.08029684 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.2 secs total energy = -483.35429433 Ry Harris-Foulkes estimate = -483.35769604 Ry estimated scf accuracy < 0.02391920 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-05, avg # of iterations = 3.9 total cpu time spent up to now is 95.7 secs total energy = -483.35517946 Ry Harris-Foulkes estimate = -483.35544739 Ry estimated scf accuracy < 0.00621642 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 6.2 total cpu time spent up to now is 110.7 secs total energy = -483.35564030 Ry Harris-Foulkes estimate = -483.35569455 Ry estimated scf accuracy < 0.00070222 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 3.9 total cpu time spent up to now is 122.7 secs total energy = -483.35574751 Ry Harris-Foulkes estimate = -483.35574693 Ry estimated scf accuracy < 0.00004626 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 134.0 secs total energy = -483.35575568 Ry Harris-Foulkes estimate = -483.35575899 Ry estimated scf accuracy < 0.00002977 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-08, avg # of iterations = 1.9 total cpu time spent up to now is 143.6 secs total energy = -483.35576060 Ry Harris-Foulkes estimate = -483.35575984 Ry estimated scf accuracy < 0.00000591 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.5 total cpu time spent up to now is 154.1 secs total energy = -483.35576187 Ry Harris-Foulkes estimate = -483.35576133 Ry estimated scf accuracy < 0.00000073 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 165.2 secs total energy = -483.35576206 Ry Harris-Foulkes estimate = -483.35576202 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 2.5 total cpu time spent up to now is 175.7 secs total energy = -483.35576210 Ry Harris-Foulkes estimate = -483.35576209 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 2.4 total cpu time spent up to now is 186.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8137 PWs) bands (ev): -25.3112 -25.3112 -25.3111 -25.3111 -16.0692 -16.0692 -16.0692 -16.0692 -16.0261 -16.0261 -16.0261 -16.0261 -15.0453 -15.0453 -15.0452 -15.0452 -15.0083 -15.0083 -15.0082 -15.0082 -14.9859 -14.9859 -14.9859 -14.9859 -8.9845 -8.9845 -8.9774 -8.9774 -8.7366 -8.7366 -8.7271 -8.7271 -8.6862 -8.6862 -8.6862 -8.6862 -4.9403 -4.9403 -4.8441 -4.8441 0.0621 0.0621 0.5054 0.5054 4.1290 4.1290 4.9365 4.9365 5.0215 5.0215 5.4584 5.4584 5.5327 5.5327 5.9022 5.9022 6.2517 6.2517 6.8081 6.8081 7.9485 7.9485 8.2328 8.2328 8.3102 8.3102 8.3216 8.3216 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 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 0.1103 ( 8107 PWs) bands (ev): -25.3111 -25.3111 -25.3111 -25.3111 -16.0692 -16.0692 -16.0692 -16.0692 -16.0261 -16.0261 -16.0261 -16.0261 -15.0453 -15.0453 -15.0452 -15.0452 -15.0083 -15.0083 -15.0082 -15.0082 -14.9859 -14.9859 -14.9859 -14.9859 -8.9826 -8.9826 -8.9791 -8.9791 -8.7343 -8.7343 -8.7295 -8.7295 -8.6862 -8.6862 -8.6862 -8.6862 -4.9168 -4.9168 -4.8687 -4.8687 0.1627 0.1627 0.3827 0.3827 4.3925 4.3925 4.8383 4.8383 5.0641 5.0641 5.3511 5.3511 5.4762 5.4762 5.5133 5.5133 6.5887 6.5887 6.7626 6.7626 8.0415 8.0415 8.1725 8.1725 8.3875 8.3875 8.5180 8.5180 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 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 ( 8133 PWs) bands (ev): -25.3097 -25.3097 -25.3096 -25.3096 -16.0688 -16.0687 -16.0687 -16.0687 -16.0269 -16.0269 -16.0256 -16.0256 -15.0447 -15.0447 -15.0440 -15.0440 -15.0092 -15.0092 -15.0091 -15.0091 -14.9859 -14.9859 -14.9847 -14.9847 -8.9902 -8.9869 -8.9844 -8.9821 -8.7421 -8.7376 -8.7331 -8.7298 -8.7005 -8.7004 -8.6998 -8.6997 -4.7501 -4.7495 -4.6659 -4.6656 0.0894 0.1083 0.4123 0.4366 3.6635 3.7658 3.7824 3.9993 4.3122 4.5073 4.8575 4.8927 4.9204 4.9240 5.7355 5.8031 6.9955 7.0281 7.3302 7.3835 8.0148 8.0194 8.3478 8.4304 8.4759 8.4877 8.7891 8.7949 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 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 0.1103 ( 8140 PWs) bands (ev): -25.3097 -25.3097 -25.3096 -25.3096 -16.0688 -16.0687 -16.0687 -16.0687 -16.0269 -16.0269 -16.0256 -16.0256 -15.0447 -15.0447 -15.0440 -15.0440 -15.0092 -15.0092 -15.0091 -15.0091 -14.9859 -14.9859 -14.9847 -14.9847 -8.9888 -8.9858 -8.9857 -8.9833 -8.7399 -8.7357 -8.7354 -8.7318 -8.7005 -8.7004 -8.6998 -8.6998 -4.7294 -4.7289 -4.6874 -4.6870 0.1658 0.1859 0.3268 0.3496 3.6772 3.7284 3.7869 3.8719 4.6063 4.7405 4.8234 4.8811 4.9763 4.9956 5.4078 5.4464 7.0812 7.1370 7.2294 7.2973 8.1546 8.2014 8.2895 8.3577 8.5748 8.5893 8.7414 8.7568 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 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 ( 8164 PWs) bands (ev): -25.3063 -25.3063 -25.3063 -25.3063 -16.0678 -16.0678 -16.0677 -16.0677 -16.0273 -16.0273 -16.0257 -16.0257 -15.0431 -15.0431 -15.0420 -15.0420 -15.0110 -15.0110 -15.0108 -15.0107 -14.9846 -14.9846 -14.9833 -14.9832 -9.0053 -9.0021 -9.0011 -8.9995 -8.7583 -8.7535 -8.7519 -8.7498 -8.7185 -8.7169 -8.7155 -8.7148 -4.2153 -4.2131 -4.1602 -4.1586 -0.1812 -0.1489 -0.1021 -0.0690 2.5501 2.6425 2.9126 3.0232 4.2083 4.2594 4.2677 4.3000 4.7461 4.7842 5.1446 5.1903 6.3550 6.3765 7.0615 7.0618 8.0348 8.0601 8.5229 8.6138 8.8005 8.8411 8.8981 8.9043 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 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 0.1103 ( 8152 PWs) bands (ev): -25.3063 -25.3063 -25.3063 -25.3063 -16.0678 -16.0678 -16.0677 -16.0677 -16.0273 -16.0273 -16.0257 -16.0257 -15.0431 -15.0431 -15.0420 -15.0420 -15.0110 -15.0110 -15.0108 -15.0107 -14.9846 -14.9846 -14.9832 -14.9832 -9.0045 -9.0029 -9.0006 -8.9999 -8.7570 -8.7547 -8.7514 -8.7503 -8.7178 -8.7164 -8.7163 -8.7153 -4.2017 -4.1996 -4.1741 -4.1724 -0.1610 -0.1284 -0.1215 -0.0885 2.6258 2.7209 2.8039 2.9073 4.2278 4.2559 4.2708 4.2910 4.8667 4.9086 5.0630 5.1087 6.5027 6.5175 6.8549 6.8611 8.1075 8.1127 8.2699 8.3030 8.9043 8.9094 9.0503 9.0572 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 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 ( 8156 PWs) bands (ev): -25.3037 -25.3037 -25.3037 -25.3037 -16.0670 -16.0670 -16.0670 -16.0670 -16.0271 -16.0271 -16.0264 -16.0264 -15.0417 -15.0417 -15.0411 -15.0411 -15.0121 -15.0121 -15.0119 -15.0119 -14.9831 -14.9831 -14.9826 -14.9825 -9.0212 -9.0197 -9.0194 -9.0186 -8.7748 -8.7728 -8.7725 -8.7716 -8.7195 -8.7193 -8.7173 -8.7173 -3.5452 -3.5424 -3.5137 -3.5115 -1.0112 -0.9972 -0.9756 -0.9632 2.6826 2.7413 2.8855 2.9301 3.8474 3.8727 3.8958 3.9296 4.4327 4.4500 4.4747 4.4924 6.4565 6.4657 6.9039 6.9070 7.4593 7.4623 8.0258 8.0582 8.8287 8.8296 9.1201 9.1645 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 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 0.1103 ( 8170 PWs) bands (ev): -25.3037 -25.3037 -25.3037 -25.3037 -16.0670 -16.0670 -16.0670 -16.0670 -16.0271 -16.0271 -16.0264 -16.0264 -15.0417 -15.0417 -15.0411 -15.0411 -15.0121 -15.0121 -15.0119 -15.0119 -14.9831 -14.9831 -14.9825 -14.9825 -9.0208 -9.0201 -9.0192 -9.0188 -8.7743 -8.7733 -8.7723 -8.7718 -8.7190 -8.7188 -8.7179 -8.7178 -3.5375 -3.5348 -3.5217 -3.5193 -1.0022 -0.9885 -0.9844 -0.9715 2.7302 2.7865 2.8316 2.8809 3.8585 3.8826 3.8871 3.9155 4.4365 4.4543 4.4574 4.4761 6.6061 6.6114 6.8330 6.8366 7.5765 7.5770 7.8499 7.8686 8.9026 8.9038 8.9979 9.0167 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 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 ( 8143 PWs) bands (ev): -25.3073 -25.3073 -25.3072 -25.3072 -16.0688 -16.0688 -16.0672 -16.0672 -16.0273 -16.0273 -16.0256 -16.0256 -15.0442 -15.0442 -15.0418 -15.0417 -15.0110 -15.0110 -15.0099 -15.0099 -14.9851 -14.9850 -14.9836 -14.9836 -9.0002 -8.9963 -8.9958 -8.9935 -8.7511 -8.7451 -8.7443 -8.7407 -8.7182 -8.7164 -8.7157 -8.7147 -4.3852 -4.3836 -4.3218 -4.3206 -0.0196 0.0127 0.1096 0.1439 2.8232 2.9288 3.1660 3.3045 3.9816 3.9863 4.0575 4.0742 4.6724 4.7367 5.3930 5.4612 7.2403 7.3271 7.6887 7.7223 8.0450 8.0700 8.2097 8.2353 8.6258 8.6693 8.7712 8.8128 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 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 0.1103 ( 8159 PWs) bands (ev): -25.3073 -25.3073 -25.3073 -25.3073 -16.0688 -16.0688 -16.0672 -16.0672 -16.0273 -16.0273 -16.0256 -16.0256 -15.0442 -15.0442 -15.0418 -15.0417 -15.0110 -15.0110 -15.0099 -15.0099 -14.9851 -14.9850 -14.9836 -14.9836 -8.9992 -8.9973 -8.9953 -8.9941 -8.7496 -8.7466 -8.7434 -8.7416 -8.7177 -8.7166 -8.7159 -8.7152 -4.3696 -4.3681 -4.3379 -4.3366 0.0130 0.0456 0.0781 0.1117 2.8878 2.9952 3.0566 3.1780 3.9867 3.9895 4.0606 4.0681 4.8866 4.9471 5.2445 5.3083 7.2576 7.3170 7.4893 7.5244 8.0992 8.1118 8.2290 8.2360 8.7354 8.7813 8.8266 8.8759 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 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 ( 8166 PWs) bands (ev): -25.3043 -25.3043 -25.3043 -25.3043 -16.0689 -16.0688 -16.0654 -16.0653 -16.0276 -16.0276 -16.0259 -16.0259 -15.0439 -15.0439 -15.0388 -15.0388 -15.0134 -15.0134 -15.0107 -15.0107 -14.9837 -14.9837 -14.9826 -14.9826 -9.0157 -9.0137 -9.0121 -9.0117 -8.7677 -8.7655 -8.7634 -8.7630 -8.7263 -8.7255 -8.7232 -8.7228 -3.7467 -3.7432 -3.7120 -3.7094 -0.6698 -0.6537 -0.6315 -0.6158 2.6209 2.7187 2.8784 2.9761 3.3021 3.3245 3.3954 3.4783 4.6653 4.7386 4.7711 4.8271 6.8939 6.9170 7.5583 7.6718 7.9301 8.0296 8.2231 8.3722 8.4308 8.4891 8.7890 8.8646 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 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 0.1103 ( 8167 PWs) bands (ev): -25.3043 -25.3043 -25.3043 -25.3043 -16.0689 -16.0688 -16.0654 -16.0653 -16.0276 -16.0276 -16.0259 -16.0259 -15.0439 -15.0439 -15.0388 -15.0388 -15.0134 -15.0134 -15.0107 -15.0107 -14.9837 -14.9837 -14.9826 -14.9826 -9.0152 -9.0142 -9.0120 -9.0118 -8.7671 -8.7660 -8.7633 -8.7631 -8.7255 -8.7249 -8.7240 -8.7235 -3.7382 -3.7350 -3.7206 -3.7179 -0.6640 -0.6549 -0.6303 -0.6214 2.6834 2.7781 2.8156 2.9093 3.3143 3.3323 3.3891 3.4352 4.6959 4.7355 4.7835 4.8154 7.0670 7.0893 7.4062 7.4823 8.0211 8.0690 8.1823 8.2650 8.4237 8.4907 8.6027 8.6678 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 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 ( 8173 PWs) bands (ev): -25.3029 -25.3029 -25.3029 -25.3029 -16.0689 -16.0689 -16.0645 -16.0645 -16.0276 -16.0276 -16.0261 -16.0261 -15.0437 -15.0437 -15.0376 -15.0376 -15.0144 -15.0144 -15.0110 -15.0109 -14.9829 -14.9828 -14.9824 -14.9824 -9.0234 -9.0221 -9.0215 -9.0207 -8.7767 -8.7755 -8.7745 -8.7738 -8.7267 -8.7253 -8.7245 -8.7241 -3.2917 -3.2906 -3.2663 -3.2654 -1.2306 -1.2274 -1.1969 -1.1942 2.6464 2.6907 2.7546 2.8140 3.3505 3.4423 3.5304 3.5896 4.2291 4.2575 4.3226 4.3694 7.1869 7.2635 7.2974 7.3082 7.7687 7.8652 7.9752 8.1355 8.4205 8.4761 8.6883 8.7246 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 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 0.1103 ( 8177 PWs) bands (ev): -25.3029 -25.3029 -25.3029 -25.3029 -16.0689 -16.0689 -16.0645 -16.0645 -16.0276 -16.0276 -16.0261 -16.0261 -15.0437 -15.0437 -15.0376 -15.0376 -15.0144 -15.0144 -15.0109 -15.0109 -14.9829 -14.9828 -14.9824 -14.9824 -9.0231 -9.0224 -9.0213 -9.0209 -8.7764 -8.7758 -8.7743 -8.7740 -8.7261 -8.7251 -8.7249 -8.7244 -3.2864 -3.2855 -3.2715 -3.2708 -1.2288 -1.2271 -1.1970 -1.1956 2.6607 2.6862 2.7572 2.7898 3.3814 3.4274 3.5501 3.5802 4.2282 4.2425 4.3263 4.3498 7.2432 7.2995 7.3521 7.3620 7.8215 7.8345 7.8981 8.0160 8.4550 8.4765 8.6279 8.6587 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 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 ( 8201 PWs) bands (ev): -25.3026 -25.3026 -25.3026 -25.3026 -16.0697 -16.0696 -16.0634 -16.0634 -16.0280 -16.0280 -16.0258 -16.0258 -15.0445 -15.0445 -15.0355 -15.0355 -15.0159 -15.0159 -15.0107 -15.0106 -14.9829 -14.9829 -14.9822 -14.9822 -9.0225 -9.0213 -9.0195 -9.0193 -8.7762 -8.7755 -8.7725 -8.7723 -8.7342 -8.7330 -8.7320 -8.7316 -3.1877 -3.1856 -3.1680 -3.1671 -1.2514 -1.2512 -1.2006 -1.2001 2.3074 2.3251 2.4077 2.4115 3.3215 3.3836 3.4845 3.5757 4.2346 4.2643 4.3519 4.3944 7.1303 7.1629 7.1662 7.1854 7.7681 7.7787 8.5402 8.5541 8.8806 8.8867 8.9165 8.9410 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 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 0.1103 ( 8172 PWs) bands (ev): -25.3026 -25.3026 -25.3026 -25.3026 -16.0697 -16.0696 -16.0634 -16.0634 -16.0280 -16.0280 -16.0258 -16.0258 -15.0445 -15.0445 -15.0355 -15.0355 -15.0159 -15.0159 -15.0106 -15.0106 -14.9829 -14.9829 -14.9822 -14.9822 -9.0222 -9.0216 -9.0194 -9.0193 -8.7760 -8.7757 -8.7725 -8.7724 -8.7336 -8.7328 -8.7323 -8.7319 -3.1859 -3.1847 -3.1693 -3.1687 -1.2513 -1.2512 -1.2005 -1.2002 2.3114 2.3202 2.4074 2.4092 3.3606 3.4181 3.4591 3.5311 4.2480 4.2655 4.3520 4.3760 7.0869 7.0997 7.1014 7.1118 8.0286 8.0352 8.5522 8.5652 8.7545 8.7570 8.9659 8.9716 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 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 0.1103 ( 8140 PWs) bands (ev): -25.3097 -25.3097 -25.3096 -25.3096 -16.0688 -16.0687 -16.0687 -16.0687 -16.0269 -16.0269 -16.0256 -16.0256 -15.0447 -15.0447 -15.0440 -15.0440 -15.0092 -15.0092 -15.0091 -15.0091 -14.9859 -14.9859 -14.9847 -14.9847 -8.9888 -8.9858 -8.9857 -8.9833 -8.7399 -8.7357 -8.7354 -8.7318 -8.7005 -8.7004 -8.6998 -8.6998 -4.7294 -4.7289 -4.6874 -4.6870 0.1658 0.1859 0.3268 0.3496 3.6772 3.7284 3.7869 3.8719 4.6063 4.7405 4.8234 4.8811 4.9763 4.9956 5.4078 5.4464 7.0812 7.1370 7.2294 7.2973 8.1546 8.2014 8.2895 8.3577 8.5748 8.5893 8.7414 8.7568 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 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 0.1103 ( 8152 PWs) bands (ev): -25.3063 -25.3063 -25.3063 -25.3063 -16.0678 -16.0678 -16.0677 -16.0677 -16.0273 -16.0273 -16.0257 -16.0257 -15.0431 -15.0431 -15.0420 -15.0420 -15.0110 -15.0110 -15.0108 -15.0107 -14.9846 -14.9846 -14.9832 -14.9832 -9.0045 -9.0029 -9.0006 -8.9999 -8.7570 -8.7547 -8.7514 -8.7503 -8.7178 -8.7164 -8.7163 -8.7153 -4.2017 -4.1996 -4.1741 -4.1724 -0.1610 -0.1284 -0.1215 -0.0885 2.6258 2.7209 2.8039 2.9073 4.2278 4.2559 4.2708 4.2910 4.8667 4.9086 5.0630 5.1087 6.5027 6.5175 6.8549 6.8611 8.1075 8.1127 8.2699 8.3030 8.9044 8.9093 9.0504 9.0572 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 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 0.1103 ( 8170 PWs) bands (ev): -25.3037 -25.3037 -25.3037 -25.3037 -16.0670 -16.0670 -16.0670 -16.0670 -16.0271 -16.0271 -16.0264 -16.0264 -15.0417 -15.0417 -15.0411 -15.0411 -15.0121 -15.0121 -15.0119 -15.0119 -14.9831 -14.9831 -14.9825 -14.9825 -9.0208 -9.0201 -9.0192 -9.0188 -8.7743 -8.7733 -8.7723 -8.7718 -8.7190 -8.7188 -8.7179 -8.7178 -3.5375 -3.5348 -3.5217 -3.5193 -1.0022 -0.9885 -0.9844 -0.9715 2.7302 2.7865 2.8316 2.8809 3.8585 3.8826 3.8871 3.9155 4.4365 4.4543 4.4574 4.4761 6.6061 6.6114 6.8330 6.8366 7.5765 7.5770 7.8499 7.8686 8.9026 8.9038 8.9978 9.0167 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 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 0.1103 ( 8167 PWs) bands (ev): -25.3043 -25.3043 -25.3043 -25.3043 -16.0689 -16.0688 -16.0654 -16.0653 -16.0276 -16.0276 -16.0259 -16.0259 -15.0439 -15.0439 -15.0388 -15.0388 -15.0134 -15.0134 -15.0107 -15.0107 -14.9837 -14.9837 -14.9826 -14.9826 -9.0152 -9.0142 -9.0120 -9.0118 -8.7671 -8.7660 -8.7633 -8.7631 -8.7255 -8.7249 -8.7240 -8.7235 -3.7382 -3.7350 -3.7206 -3.7179 -0.6640 -0.6549 -0.6303 -0.6214 2.6834 2.7781 2.8156 2.9093 3.3143 3.3323 3.3891 3.4352 4.6959 4.7355 4.7835 4.8154 7.0670 7.0893 7.4062 7.4823 8.0211 8.0690 8.1823 8.2650 8.4237 8.4907 8.6027 8.6678 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 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 6.0769 ev ! total energy = -483.35576211 Ry Harris-Foulkes estimate = -483.35576210 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -221.58417987 Ry hartree contribution = 135.46072457 Ry xc contribution = -143.20638616 Ry ewald contribution = -254.02592065 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KSnSb.save init_run : 6.98s CPU 19.05s WALL ( 1 calls) electrons : 136.45s CPU 140.68s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 4.96s WALL ( 1 calls) potinit : 0.70s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 111.04s CPU 113.28s WALL ( 12 calls) sum_band : 18.67s CPU 19.16s WALL ( 12 calls) v_of_rho : 0.38s CPU 1.04s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.37s CPU 0.74s WALL ( 12 calls) newd : 6.74s CPU 6.81s WALL ( 12 calls) mix_rho : 0.47s CPU 1.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.40s WALL ( 500 calls) cegterg : 104.98s CPU 107.05s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.89s CPU 1.96s WALL ( 240 calls) addusdens : 2.66s CPU 2.69s WALL ( 12 calls) Called by *egterg: h_psi : 60.17s CPU 61.66s WALL ( 1049 calls) s_psi : 7.63s CPU 7.68s WALL ( 1049 calls) g_psi : 0.09s CPU 0.11s WALL ( 789 calls) cdiaghg : 22.52s CPU 22.39s WALL ( 1009 calls) cegterg:over : 7.33s CPU 7.14s WALL ( 789 calls) cegterg:upda : 1.98s CPU 2.22s WALL ( 789 calls) cegterg:last : 1.07s CPU 1.15s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 45.59s CPU 46.39s WALL ( 1049 calls) h_psi:vnl : 14.48s CPU 15.11s WALL ( 1049 calls) add_vuspsi : 5.80s CPU 6.10s WALL ( 1049 calls) General routines calbec : 12.09s CPU 12.38s WALL ( 1289 calls) fft : 0.95s CPU 1.96s WALL ( 366 calls) ffts : 0.05s CPU 0.22s WALL ( 96 calls) fftw : 52.63s CPU 53.02s WALL ( 190776 calls) interpolate : 0.22s CPU 0.39s WALL ( 96 calls) Parallel routines fft_scatter : 31.84s CPU 32.23s WALL ( 191238 calls) PWSCF : 2m34.87s CPU 3m29.61s WALL This run was terminated on: 5:47:40 15Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=