Program PWSCF v.5.1.1 starts on 17Oct2015 at 20: 6:16 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 19 5 2364 1355 203 Max 27 20 6 2389 1376 218 Sum 1285 913 253 114203 65581 9959 bravais-lattice index = 14 lattice parameter (alat) = 8.2373 a.u. unit-cell volume = 1460.2480 (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)= 8.237316 celldm(2)= 1.000000 celldm(3)= 3.016747 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 3.016747 ) 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 0.331483 ) 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 0.1104943), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1104943), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1104943), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1104943), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1104943), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1104943), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1104943), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1104943), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.1104943), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1104943), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1104943), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.1104943), 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: 114203 G-vectors FFT dimensions: ( 45, 45, 135) Smooth grid: 65581 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 ( 2383) G-vector shells 0.01 Mb ( 1205) 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 296.0 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 4.2 total cpu time spent up to now is 329.5 secs total energy = -483.35103994 Ry Harris-Foulkes estimate = -483.37317634 Ry estimated scf accuracy < 0.08565353 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 340.3 secs total energy = -483.35564198 Ry Harris-Foulkes estimate = -483.35871047 Ry estimated scf accuracy < 0.02338708 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 2.6 total cpu time spent up to now is 350.6 secs total energy = -483.35608358 Ry Harris-Foulkes estimate = -483.35664540 Ry estimated scf accuracy < 0.00769393 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 5.2 total cpu time spent up to now is 364.1 secs total energy = -483.35668015 Ry Harris-Foulkes estimate = -483.35676842 Ry estimated scf accuracy < 0.00072754 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.8 total cpu time spent up to now is 377.2 secs total energy = -483.35681677 Ry Harris-Foulkes estimate = -483.35681702 Ry estimated scf accuracy < 0.00005303 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-08, avg # of iterations = 2.9 total cpu time spent up to now is 388.5 secs total energy = -483.35682754 Ry Harris-Foulkes estimate = -483.35682583 Ry estimated scf accuracy < 0.00001125 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.9 total cpu time spent up to now is 399.6 secs total energy = -483.35682921 Ry Harris-Foulkes estimate = -483.35683040 Ry estimated scf accuracy < 0.00001121 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 1.9 total cpu time spent up to now is 409.3 secs total energy = -483.35683096 Ry Harris-Foulkes estimate = -483.35683039 Ry estimated scf accuracy < 0.00000085 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 3.1 total cpu time spent up to now is 420.8 secs total energy = -483.35683117 Ry Harris-Foulkes estimate = -483.35683113 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.2 total cpu time spent up to now is 431.4 secs total energy = -483.35683121 Ry Harris-Foulkes estimate = -483.35683118 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 2.6 total cpu time spent up to now is 443.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8161 PWs) bands (ev): -25.3754 -25.3754 -25.3753 -25.3753 -16.1193 -16.1193 -16.1193 -16.1193 -16.0803 -16.0803 -16.0802 -16.0802 -15.0934 -15.0934 -15.0934 -15.0934 -15.0604 -15.0604 -15.0604 -15.0604 -15.0400 -15.0400 -15.0400 -15.0400 -9.0512 -9.0512 -9.0448 -9.0448 -8.8033 -8.8033 -8.7947 -8.7947 -8.7538 -8.7538 -8.7537 -8.7537 -4.8165 -4.8165 -4.7158 -4.7158 -0.1180 -0.1180 0.3298 0.3298 3.9818 3.9818 4.9911 4.9911 5.0872 5.0872 5.5296 5.5296 5.6152 5.6152 5.8037 5.8037 6.2011 6.2011 6.9103 6.9103 7.8747 7.8747 8.1850 8.1850 8.2434 8.2434 8.3390 8.3390 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 0.1105 ( 8161 PWs) bands (ev): -25.3754 -25.3754 -25.3753 -25.3753 -16.1193 -16.1193 -16.1193 -16.1193 -16.0803 -16.0803 -16.0803 -16.0803 -15.0934 -15.0934 -15.0934 -15.0934 -15.0604 -15.0604 -15.0604 -15.0604 -15.0400 -15.0400 -15.0400 -15.0400 -9.0496 -9.0496 -9.0464 -9.0464 -8.8012 -8.8012 -8.7969 -8.7969 -8.7538 -8.7538 -8.7537 -8.7537 -4.7920 -4.7920 -4.7416 -4.7416 -0.0161 -0.0161 0.2061 0.2061 4.2573 4.2573 4.8157 4.8157 5.1216 5.1216 5.3092 5.3092 5.5499 5.5499 5.5927 5.5927 6.6104 6.6104 6.8476 6.8476 7.9677 7.9677 8.1159 8.1159 8.3182 8.3182 8.4674 8.4674 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 ( 8160 PWs) bands (ev): -25.3739 -25.3739 -25.3739 -25.3739 -16.1189 -16.1189 -16.1189 -16.1189 -16.0809 -16.0808 -16.0799 -16.0799 -15.0927 -15.0927 -15.0923 -15.0922 -15.0612 -15.0612 -15.0612 -15.0612 -15.0400 -15.0400 -15.0391 -15.0390 -9.0575 -9.0533 -9.0521 -9.0489 -8.8094 -8.8038 -8.8012 -8.7966 -8.7681 -8.7680 -8.7672 -8.7671 -4.6302 -4.6296 -4.5422 -4.5419 -0.0800 -0.0634 0.2522 0.2736 3.7592 3.8288 3.8628 4.1028 4.1681 4.4106 4.9252 4.9708 4.9921 5.0012 5.5914 5.6396 6.9512 6.9882 7.3112 7.3801 7.9238 7.9250 8.2831 8.3534 8.3710 8.3984 8.7329 8.7507 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 0.1105 ( 8179 PWs) bands (ev): -25.3739 -25.3739 -25.3739 -25.3739 -16.1189 -16.1189 -16.1189 -16.1189 -16.0809 -16.0808 -16.0799 -16.0799 -15.0927 -15.0927 -15.0923 -15.0922 -15.0612 -15.0612 -15.0612 -15.0612 -15.0400 -15.0400 -15.0391 -15.0390 -9.0561 -9.0534 -9.0522 -9.0500 -8.8074 -8.8033 -8.8021 -8.7985 -8.7681 -8.7680 -8.7672 -8.7672 -4.6087 -4.6082 -4.5647 -4.5643 -0.0015 0.0161 0.1641 0.1841 3.7645 3.7926 3.8749 3.9381 4.5290 4.6569 4.8646 4.9437 5.0252 5.0361 5.3065 5.3201 7.0365 7.0971 7.1971 7.2761 8.0853 8.1349 8.2312 8.3109 8.4648 8.4772 8.6394 8.6581 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 ( 8198 PWs) bands (ev): -25.3707 -25.3707 -25.3706 -25.3706 -16.1178 -16.1178 -16.1178 -16.1178 -16.0812 -16.0812 -16.0800 -16.0800 -15.0911 -15.0911 -15.0903 -15.0903 -15.0628 -15.0628 -15.0626 -15.0626 -15.0389 -15.0389 -15.0378 -15.0378 -9.0728 -9.0698 -9.0675 -9.0660 -8.8260 -8.8216 -8.8182 -8.8163 -8.7858 -8.7839 -8.7829 -8.7818 -4.1087 -4.1065 -4.0515 -4.0499 -0.2677 -0.2378 -0.1760 -0.1451 2.5966 2.6879 2.9578 3.0696 4.2537 4.3322 4.3495 4.3871 4.6444 4.6610 5.0157 5.0500 6.2749 6.2994 7.0486 7.0506 7.9559 7.9794 8.3706 8.4576 8.6477 8.6641 8.8109 8.8431 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 0.1105 ( 8187 PWs) bands (ev): -25.3707 -25.3707 -25.3706 -25.3706 -16.1178 -16.1178 -16.1178 -16.1178 -16.0812 -16.0812 -16.0800 -16.0800 -15.0911 -15.0911 -15.0903 -15.0903 -15.0628 -15.0628 -15.0626 -15.0626 -15.0389 -15.0389 -15.0378 -15.0378 -9.0720 -9.0705 -9.0671 -9.0664 -8.8248 -8.8227 -8.8177 -8.8167 -8.7851 -8.7837 -8.7834 -8.7824 -4.0946 -4.0925 -4.0660 -4.0642 -0.2444 -0.2142 -0.1985 -0.1678 2.6706 2.7648 2.8475 2.9508 4.2909 4.3338 4.3530 4.3789 4.7517 4.7761 4.9369 4.9698 6.4306 6.4477 6.8122 6.8198 8.0413 8.0451 8.1839 8.2196 8.7215 8.7273 8.8690 8.8745 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 ( 8192 PWs) bands (ev): -25.3680 -25.3680 -25.3680 -25.3680 -16.1170 -16.1170 -16.1170 -16.1170 -16.0811 -16.0811 -16.0806 -16.0805 -15.0897 -15.0897 -15.0892 -15.0892 -15.0638 -15.0638 -15.0637 -15.0636 -15.0376 -15.0376 -15.0372 -15.0371 -9.0884 -9.0870 -9.0862 -9.0854 -8.8422 -8.8403 -8.8394 -8.8385 -8.7863 -8.7861 -8.7842 -8.7842 -3.4638 -3.4610 -3.4309 -3.4288 -0.9820 -0.9679 -0.9399 -0.9275 2.6313 2.6909 2.8427 2.8858 3.9109 3.9435 3.9638 4.0113 4.3529 4.3618 4.3893 4.3929 6.3723 6.3836 6.9272 6.9308 7.3365 7.3420 7.9096 7.9349 8.6284 8.6299 8.9330 8.9547 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 0.1105 ( 8216 PWs) bands (ev): -25.3680 -25.3680 -25.3680 -25.3680 -16.1170 -16.1170 -16.1170 -16.1170 -16.0811 -16.0811 -16.0806 -16.0806 -15.0897 -15.0897 -15.0892 -15.0892 -15.0638 -15.0638 -15.0637 -15.0636 -15.0376 -15.0376 -15.0371 -15.0371 -9.0881 -9.0873 -9.0860 -9.0856 -8.8417 -8.8408 -8.8392 -8.8388 -8.7858 -8.7856 -8.7847 -8.7847 -3.4557 -3.4531 -3.4393 -3.4369 -0.9713 -0.9576 -0.9503 -0.9374 2.6810 2.7378 2.7866 2.8353 3.9218 3.9478 3.9601 3.9940 4.3553 4.3625 4.3733 4.3788 6.5471 6.5530 6.8326 6.8358 7.4522 7.4565 7.7266 7.7407 8.7029 8.7029 8.8478 8.8618 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 ( 8195 PWs) bands (ev): -25.3716 -25.3716 -25.3715 -25.3715 -16.1187 -16.1187 -16.1175 -16.1175 -16.0812 -16.0812 -16.0799 -16.0799 -15.0921 -15.0921 -15.0901 -15.0901 -15.0628 -15.0628 -15.0619 -15.0619 -15.0393 -15.0393 -15.0381 -15.0381 -9.0677 -9.0641 -9.0622 -9.0600 -8.8189 -8.8133 -8.8104 -8.8071 -8.7857 -8.7838 -8.7831 -8.7819 -4.2740 -4.2723 -4.2079 -4.2067 -0.1431 -0.1142 0.0011 0.0323 2.9009 3.0048 3.2395 3.3842 4.0538 4.0569 4.1437 4.1635 4.5322 4.5883 5.2503 5.3127 7.1284 7.2135 7.5846 7.6245 7.9690 7.9728 8.1088 8.1425 8.4948 8.5474 8.6587 8.7109 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 0.1105 ( 8205 PWs) bands (ev): -25.3716 -25.3716 -25.3715 -25.3715 -16.1187 -16.1187 -16.1175 -16.1175 -16.0812 -16.0812 -16.0799 -16.0799 -15.0921 -15.0921 -15.0901 -15.0901 -15.0628 -15.0628 -15.0619 -15.0619 -15.0393 -15.0393 -15.0381 -15.0381 -9.0668 -9.0650 -9.0617 -9.0606 -8.8175 -8.8147 -8.8096 -8.8079 -8.7852 -8.7842 -8.7830 -8.7823 -4.2577 -4.2562 -4.2247 -4.2234 -0.1069 -0.0775 -0.0345 -0.0039 2.9623 3.0681 3.1279 3.2501 4.0640 4.0649 4.1462 4.1549 4.7482 4.8026 5.1049 5.1629 7.1426 7.2011 7.3734 7.4096 8.0347 8.0392 8.1503 8.1610 8.6001 8.6578 8.6926 8.7517 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 ( 8197 PWs) bands (ev): -25.3686 -25.3686 -25.3686 -25.3686 -16.1186 -16.1185 -16.1158 -16.1157 -16.0815 -16.0815 -16.0801 -16.0801 -15.0915 -15.0914 -15.0875 -15.0874 -15.0649 -15.0649 -15.0626 -15.0626 -15.0381 -15.0381 -15.0372 -15.0372 -9.0831 -9.0812 -9.0786 -9.0782 -8.8354 -8.8333 -8.8301 -8.8298 -8.7931 -8.7922 -8.7902 -8.7896 -3.6556 -3.6522 -3.6202 -3.6176 -0.6773 -0.6593 -0.6386 -0.6212 2.6160 2.7117 2.8982 2.9901 3.3878 3.4018 3.4711 3.5425 4.5357 4.6122 4.6466 4.7027 6.7603 6.7853 7.4235 7.5293 7.7777 7.8888 8.1209 8.2850 8.3584 8.4195 8.6003 8.6815 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 0.1105 ( 8198 PWs) bands (ev): -25.3686 -25.3686 -25.3686 -25.3686 -16.1186 -16.1185 -16.1158 -16.1157 -16.0815 -16.0815 -16.0801 -16.0801 -15.0915 -15.0914 -15.0875 -15.0874 -15.0649 -15.0649 -15.0626 -15.0626 -15.0381 -15.0381 -15.0372 -15.0372 -9.0826 -9.0817 -9.0785 -9.0783 -8.8349 -8.8338 -8.8300 -8.8299 -8.7924 -8.7916 -8.7909 -8.7903 -3.6470 -3.6437 -3.6290 -3.6262 -0.6705 -0.6599 -0.6381 -0.6277 2.6823 2.7757 2.8255 2.9162 3.3959 3.4084 3.4681 3.5054 4.5696 4.6113 4.6581 4.6910 6.9328 6.9575 7.2727 7.3490 7.8655 7.9191 8.0585 8.1349 8.3423 8.4205 8.4831 8.5633 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 ( 8225 PWs) bands (ev): -25.3673 -25.3673 -25.3673 -25.3673 -16.1185 -16.1185 -16.1150 -16.1150 -16.0816 -16.0816 -16.0803 -16.0803 -15.0912 -15.0912 -15.0863 -15.0863 -15.0658 -15.0658 -15.0628 -15.0628 -15.0374 -15.0374 -15.0369 -15.0369 -9.0906 -9.0895 -9.0882 -9.0874 -8.8443 -8.8432 -8.8414 -8.8407 -8.7935 -8.7918 -8.7914 -8.7907 -3.2235 -3.2224 -3.1975 -3.1966 -1.1756 -1.1719 -1.1425 -1.1393 2.6655 2.7100 2.7726 2.8333 3.3736 3.4612 3.5625 3.6097 4.1204 4.1417 4.2164 4.2632 7.0402 7.1092 7.1305 7.1614 7.6563 7.7814 7.8701 8.0448 8.3256 8.4000 8.5103 8.5595 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 0.1105 ( 8209 PWs) bands (ev): -25.3673 -25.3673 -25.3673 -25.3673 -16.1185 -16.1185 -16.1150 -16.1150 -16.0816 -16.0816 -16.0803 -16.0803 -15.0912 -15.0912 -15.0863 -15.0863 -15.0658 -15.0658 -15.0628 -15.0628 -15.0374 -15.0374 -15.0369 -15.0369 -9.0903 -9.0898 -9.0880 -9.0876 -8.8440 -8.8435 -8.8412 -8.8409 -8.7929 -8.7919 -8.7915 -8.7910 -3.2179 -3.2170 -3.2032 -3.2024 -1.1729 -1.1709 -1.1432 -1.1415 2.6814 2.7085 2.7720 2.8067 3.4050 3.4489 3.5808 3.6049 4.1155 4.1261 4.2191 4.2425 7.0933 7.1438 7.1956 7.1995 7.7158 7.7584 7.8158 7.9326 8.3227 8.3652 8.4552 8.4837 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 ( 8243 PWs) bands (ev): -25.3670 -25.3670 -25.3669 -25.3669 -16.1191 -16.1191 -16.1141 -16.1140 -16.0819 -16.0819 -16.0800 -16.0800 -15.0917 -15.0917 -15.0845 -15.0845 -15.0671 -15.0670 -15.0626 -15.0626 -15.0375 -15.0375 -15.0368 -15.0368 -9.0899 -9.0887 -9.0860 -9.0858 -8.8442 -8.8436 -8.8393 -8.8392 -8.8008 -8.7994 -8.7987 -8.7980 -3.1243 -3.1221 -3.1061 -3.1051 -1.1927 -1.1925 -1.1464 -1.1460 2.4095 2.4296 2.5141 2.5187 3.2631 3.3278 3.4317 3.5306 4.1245 4.1523 4.2423 4.2852 6.9698 7.0025 7.0030 7.0237 7.5998 7.6107 8.3553 8.3720 8.6675 8.6697 8.7339 8.7560 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 0.1105 ( 8232 PWs) bands (ev): -25.3670 -25.3670 -25.3669 -25.3669 -16.1191 -16.1191 -16.1141 -16.1140 -16.0819 -16.0819 -16.0800 -16.0800 -15.0917 -15.0917 -15.0845 -15.0845 -15.0671 -15.0670 -15.0626 -15.0626 -15.0375 -15.0375 -15.0368 -15.0368 -9.0896 -9.0890 -9.0859 -9.0858 -8.8441 -8.8438 -8.8393 -8.8392 -8.8003 -8.7995 -8.7987 -8.7983 -3.1224 -3.1211 -3.1074 -3.1068 -1.1926 -1.1925 -1.1463 -1.1461 2.4136 2.4237 2.5132 2.5154 3.3047 3.3663 3.4053 3.4839 4.1376 4.1540 4.2428 4.2668 6.9233 6.9337 6.9360 6.9495 7.8592 7.8659 8.3690 8.3843 8.5651 8.5688 8.7623 8.7706 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 0.1105 ( 8179 PWs) bands (ev): -25.3739 -25.3739 -25.3739 -25.3739 -16.1189 -16.1189 -16.1189 -16.1189 -16.0809 -16.0808 -16.0799 -16.0799 -15.0927 -15.0927 -15.0923 -15.0922 -15.0612 -15.0612 -15.0612 -15.0612 -15.0400 -15.0400 -15.0391 -15.0390 -9.0561 -9.0534 -9.0522 -9.0500 -8.8074 -8.8033 -8.8021 -8.7985 -8.7681 -8.7680 -8.7672 -8.7672 -4.6087 -4.6082 -4.5647 -4.5643 -0.0015 0.0161 0.1641 0.1841 3.7645 3.7926 3.8749 3.9381 4.5290 4.6569 4.8646 4.9437 5.0252 5.0361 5.3065 5.3201 7.0365 7.0971 7.1971 7.2761 8.0853 8.1349 8.2311 8.3109 8.4648 8.4772 8.6394 8.6581 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 0.1105 ( 8187 PWs) bands (ev): -25.3707 -25.3707 -25.3706 -25.3706 -16.1178 -16.1178 -16.1178 -16.1178 -16.0812 -16.0812 -16.0800 -16.0800 -15.0911 -15.0911 -15.0903 -15.0903 -15.0628 -15.0628 -15.0626 -15.0626 -15.0389 -15.0389 -15.0378 -15.0378 -9.0720 -9.0705 -9.0671 -9.0664 -8.8248 -8.8227 -8.8177 -8.8167 -8.7851 -8.7836 -8.7834 -8.7824 -4.0946 -4.0925 -4.0660 -4.0642 -0.2444 -0.2142 -0.1985 -0.1678 2.6706 2.7648 2.8475 2.9508 4.2909 4.3338 4.3530 4.3789 4.7517 4.7761 4.9369 4.9698 6.4306 6.4477 6.8122 6.8198 8.0413 8.0451 8.1839 8.2196 8.7215 8.7273 8.8690 8.8745 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 0.1105 ( 8216 PWs) bands (ev): -25.3680 -25.3680 -25.3680 -25.3680 -16.1170 -16.1170 -16.1170 -16.1170 -16.0811 -16.0811 -16.0806 -16.0806 -15.0897 -15.0897 -15.0892 -15.0892 -15.0638 -15.0638 -15.0637 -15.0636 -15.0376 -15.0376 -15.0371 -15.0371 -9.0881 -9.0873 -9.0860 -9.0856 -8.8417 -8.8408 -8.8392 -8.8388 -8.7858 -8.7856 -8.7847 -8.7847 -3.4557 -3.4531 -3.4393 -3.4369 -0.9713 -0.9576 -0.9503 -0.9374 2.6810 2.7378 2.7866 2.8353 3.9218 3.9478 3.9601 3.9940 4.3553 4.3625 4.3733 4.3788 6.5471 6.5530 6.8325 6.8358 7.4522 7.4565 7.7266 7.7407 8.7029 8.7029 8.8478 8.8618 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 0.1105 ( 8198 PWs) bands (ev): -25.3686 -25.3686 -25.3686 -25.3686 -16.1186 -16.1185 -16.1158 -16.1157 -16.0815 -16.0815 -16.0801 -16.0801 -15.0915 -15.0914 -15.0875 -15.0874 -15.0649 -15.0649 -15.0626 -15.0626 -15.0381 -15.0381 -15.0372 -15.0372 -9.0826 -9.0817 -9.0785 -9.0783 -8.8349 -8.8338 -8.8300 -8.8299 -8.7924 -8.7916 -8.7909 -8.7903 -3.6470 -3.6437 -3.6290 -3.6262 -0.6705 -0.6599 -0.6381 -0.6277 2.6823 2.7757 2.8255 2.9162 3.3958 3.4084 3.4681 3.5054 4.5696 4.6113 4.6581 4.6910 6.9328 6.9575 7.2727 7.3490 7.8655 7.9191 8.0585 8.1349 8.3423 8.4205 8.4831 8.5633 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 6.0024 ev ! total energy = -483.35683122 Ry Harris-Foulkes estimate = -483.35683121 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -220.50142564 Ry hartree contribution = 134.81466696 Ry xc contribution = -143.15611432 Ry ewald contribution = -254.51395822 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KSnSb.save init_run : 157.22s CPU 196.59s WALL ( 1 calls) electrons : 139.32s CPU 147.72s WALL ( 1 calls) Called by init_run: wfcinit : 145.18s CPU 150.93s WALL ( 1 calls) potinit : 1.56s CPU 6.47s WALL ( 1 calls) Called by electrons: c_bands : 113.47s CPU 116.53s WALL ( 12 calls) sum_band : 19.18s CPU 20.74s WALL ( 12 calls) v_of_rho : 0.47s CPU 3.11s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.43s CPU 1.66s WALL ( 12 calls) newd : 6.92s CPU 7.90s WALL ( 12 calls) mix_rho : 0.26s CPU 2.01s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.39s WALL ( 500 calls) cegterg : 107.21s CPU 109.81s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.85s CPU 1.92s WALL ( 240 calls) addusdens : 2.61s CPU 2.75s WALL ( 12 calls) Called by *egterg: h_psi : 192.75s CPU 197.32s WALL ( 1013 calls) s_psi : 7.66s CPU 7.93s WALL ( 1013 calls) g_psi : 0.11s CPU 0.12s WALL ( 753 calls) cdiaghg : 23.23s CPU 24.55s WALL ( 973 calls) cegterg:over : 7.67s CPU 7.50s WALL ( 753 calls) cegterg:upda : 1.94s CPU 2.19s WALL ( 753 calls) cegterg:last : 1.09s CPU 1.16s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 173.95s CPU 176.09s WALL ( 1013 calls) h_psi:vnl : 18.70s CPU 21.07s WALL ( 1013 calls) add_vuspsi : 5.84s CPU 6.16s WALL ( 1013 calls) General routines calbec : 16.49s CPU 18.40s WALL ( 1253 calls) fft : 1.57s CPU 2.68s WALL ( 366 calls) ffts : 0.17s CPU 0.28s WALL ( 96 calls) fftw : 180.82s CPU 182.70s WALL ( 192884 calls) interpolate : 0.53s CPU 0.76s WALL ( 96 calls) Parallel routines fft_scatter : 161.43s CPU 162.61s WALL ( 193346 calls) PWSCF : 5m14.31s CPU 7m48.07s WALL This run was terminated on: 20:13:57 17Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=