Program PWSCF v.5.1.1 starts on 14Nov2015 at 3:49:42 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 128 48 14 4096 948 146 Max 129 49 15 4100 967 148 Sum 6145 2335 673 196669 45923 7023 bravais-lattice index = 14 lattice parameter (alat) = 14.3298 a.u. unit-cell volume = 1292.4642 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 14.329792 celldm(2)= 1.000000 celldm(3)= 0.507187 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 0.507187 ) 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 1.971659 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 In 13.00 114.81800 In( 1.00) Pt 10.00 195.08400 Pt( 1.00) Y 11.00 88.90590 Y( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2816656), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5633311), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8449967), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2816656), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5633311), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8449967), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2816656), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5633311), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8449967), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2816656), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5633311), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8449967), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 196669 G-vectors FFT dimensions: ( 96, 96, 50) Smooth grid: 45923 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 252, 122) NL pseudopotentials 0.59 Mb ( 126, 306) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4100) G-vector shells 0.01 Mb ( 1868) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 252, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 1.14 Mb ( 306, 2, 122) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 101.97848, renormalised to 102.00000 Starting wfc are 186 randomized atomic wfcs total cpu time spent up to now is 49.6 secs per-process dynamical memory: 76.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 3.0 total cpu time spent up to now is 89.8 secs total energy = -867.11059636 Ry Harris-Foulkes estimate = -867.28988819 Ry estimated scf accuracy < 0.47968810 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 2.3 total cpu time spent up to now is 110.2 secs total energy = -867.16910471 Ry Harris-Foulkes estimate = -867.20551461 Ry estimated scf accuracy < 0.12286407 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.1 total cpu time spent up to now is 128.7 secs total energy = -867.17338270 Ry Harris-Foulkes estimate = -867.18479866 Ry estimated scf accuracy < 0.03663284 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 2.1 total cpu time spent up to now is 147.3 secs total energy = -867.17516534 Ry Harris-Foulkes estimate = -867.17842227 Ry estimated scf accuracy < 0.01300469 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 5.5 total cpu time spent up to now is 174.8 secs total energy = -867.17707556 Ry Harris-Foulkes estimate = -867.17738800 Ry estimated scf accuracy < 0.00150532 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 7.6 total cpu time spent up to now is 209.7 secs total energy = -867.17725138 Ry Harris-Foulkes estimate = -867.17733146 Ry estimated scf accuracy < 0.00039238 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 2.1 total cpu time spent up to now is 231.9 secs total energy = -867.17730632 Ry Harris-Foulkes estimate = -867.17732443 Ry estimated scf accuracy < 0.00006415 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-08, avg # of iterations = 2.6 total cpu time spent up to now is 252.1 secs total energy = -867.17731792 Ry Harris-Foulkes estimate = -867.17731865 Ry estimated scf accuracy < 0.00000751 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-09, avg # of iterations = 3.8 total cpu time spent up to now is 276.8 secs total energy = -867.17731875 Ry Harris-Foulkes estimate = -867.17731941 Ry estimated scf accuracy < 0.00000240 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.4 total cpu time spent up to now is 296.7 secs total energy = -867.17731918 Ry Harris-Foulkes estimate = -867.17731918 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 4.0 total cpu time spent up to now is 324.9 secs total energy = -867.17731922 Ry Harris-Foulkes estimate = -867.17731922 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.8 total cpu time spent up to now is 347.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5829 PWs) bands (ev): -28.8776 -28.8776 -28.8669 -28.8669 -28.8666 -28.8666 -9.8979 -9.8979 -9.8929 -9.8929 -9.8446 -9.8446 -8.5237 -8.5237 -8.5225 -8.5225 -8.4513 -8.4513 -8.4111 -8.4111 -8.3723 -8.3723 -8.3720 -8.3720 -1.2724 -1.2724 -1.2553 -1.2553 -1.2155 -1.2155 -1.1907 -1.1907 -1.1904 -1.1904 -1.1888 -1.1888 -0.4913 -0.4913 -0.4377 -0.4377 -0.3998 -0.3998 -0.3819 -0.3819 -0.3791 -0.3791 -0.3162 -0.3162 -0.3087 -0.3087 -0.2932 -0.2932 -0.2870 -0.2870 4.4080 4.4080 7.5355 7.5355 7.6132 7.6132 7.7843 7.7843 9.0992 9.0992 9.2619 9.2619 9.4686 9.4686 9.5537 9.5537 9.5541 9.5541 9.7883 9.7883 10.0454 10.0454 10.1227 10.1227 10.2798 10.2798 10.4235 10.4235 10.5859 10.5859 10.5883 10.5883 10.6977 10.6977 11.0659 11.0659 11.3835 11.3835 11.4473 11.4473 11.5662 11.5662 11.7679 11.7679 14.3540 14.3540 14.5537 14.5537 14.9374 14.9374 15.0709 15.0709 15.3955 15.3955 15.4832 15.4832 15.6949 15.6949 16.0098 16.0098 16.2509 16.2509 16.3321 16.3321 16.4056 16.4056 16.5622 16.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2817 ( 5751 PWs) bands (ev): -28.8755 -28.8755 -28.8652 -28.8652 -28.8650 -28.8650 -9.9017 -9.9017 -9.9001 -9.8987 -9.8530 -9.8530 -8.5227 -8.5227 -8.5179 -8.5179 -8.4627 -8.4616 -8.4322 -8.4322 -8.3957 -8.3957 -8.3811 -8.3800 -1.2650 -1.2650 -1.2568 -1.2425 -1.2174 -1.2174 -1.2025 -1.1960 -1.1960 -1.1810 -1.1774 -1.1774 -0.4858 -0.4858 -0.4290 -0.4238 -0.4058 -0.4058 -0.3822 -0.3822 -0.3668 -0.3668 -0.3220 -0.3160 -0.3119 -0.3119 -0.2880 -0.2846 -0.2818 -0.2818 4.6733 4.6733 7.5160 7.5977 7.5977 7.6004 8.0508 8.0508 9.0442 9.1763 9.1763 9.3106 9.3584 9.3584 9.5699 9.6524 9.6565 9.6565 9.9188 9.9188 9.9349 10.0472 10.0824 10.0824 10.2443 10.2443 10.4978 10.5132 10.5132 10.6277 10.6277 10.6686 10.7219 10.8786 10.9851 10.9851 11.3169 11.4716 11.5724 11.6958 11.6958 11.8165 11.8334 11.8334 13.8603 13.8603 14.3725 14.3725 14.6379 14.6627 15.0427 15.0427 15.3941 15.3941 15.5740 15.6106 15.6127 15.6127 15.7579 15.7750 15.7750 15.7918 15.7918 15.8450 16.4780 16.4780 16.5810 16.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5633 ( 5739 PWs) bands (ev): -28.8710 -28.8710 -28.8615 -28.8615 -28.8614 -28.8614 -9.9157 -9.9138 -9.9114 -9.9114 -9.8732 -9.8732 -8.5289 -8.5289 -8.5088 -8.5088 -8.4974 -8.4954 -8.4735 -8.4735 -8.4401 -8.4401 -8.3884 -8.3877 -1.2512 -1.2512 -1.2497 -1.2251 -1.2181 -1.2181 -1.2115 -1.1932 -1.1932 -1.1785 -1.1709 -1.1709 -0.4732 -0.4732 -0.4148 -0.4148 -0.4032 -0.4029 -0.3752 -0.3752 -0.3565 -0.3565 -0.3317 -0.3210 -0.3033 -0.3033 -0.2768 -0.2768 -0.2680 -0.2658 5.4316 5.4316 7.5062 7.5190 7.5190 7.6278 8.7615 8.7615 8.9380 9.2548 9.2548 9.2827 9.4616 9.4616 9.6054 9.6807 9.6807 9.7199 9.8075 9.8075 9.8524 10.0197 10.0740 10.0740 10.3802 10.4128 10.4128 10.4897 10.5067 10.5067 10.8466 10.8585 10.9062 10.9062 11.0872 11.0872 11.4500 11.4585 11.7661 11.7661 12.0982 12.0982 12.2539 12.2539 12.3264 12.5017 13.8273 13.8273 14.1103 14.2193 14.4492 14.4492 14.7805 14.7805 15.5686 15.5686 15.6461 15.7231 15.8321 15.8325 15.8325 15.8635 16.0237 16.0237 16.6000 16.6000 16.8446 16.9820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8450 ( 5714 PWs) bands (ev): -28.8674 -28.8674 -28.8586 -28.8586 -28.8585 -28.8585 -9.9283 -9.9275 -9.9203 -9.9203 -9.8907 -9.8907 -8.5444 -8.5444 -8.5287 -8.5277 -8.5235 -8.5235 -8.4824 -8.4824 -8.4627 -8.4627 -8.3881 -8.3879 -1.2388 -1.2383 -1.2383 -1.2283 -1.2221 -1.2221 -1.1993 -1.1885 -1.1885 -1.1853 -1.1703 -1.1703 -0.4576 -0.4576 -0.4295 -0.4295 -0.3889 -0.3855 -0.3742 -0.3742 -0.3437 -0.3437 -0.3350 -0.3279 -0.2880 -0.2880 -0.2748 -0.2748 -0.2483 -0.2482 6.4908 6.4908 7.4265 7.4265 7.5000 7.5542 8.5856 8.5856 9.0996 9.2637 9.4222 9.4222 9.5168 9.5168 9.6216 9.6572 9.6572 9.6576 9.9062 9.9062 9.9248 10.0205 10.0295 10.0295 10.3094 10.3696 10.4135 10.4135 10.8043 10.8607 10.8764 10.8764 11.0921 11.0921 11.3842 11.3842 11.5004 11.5004 11.5070 11.5498 11.6887 11.6887 12.6914 12.6914 12.7903 12.7903 12.9598 13.0159 13.4487 13.4487 13.5455 13.6182 14.2612 14.2612 15.6825 15.6825 15.7473 15.7935 16.1705 16.1705 16.1931 16.2899 16.2899 16.3268 16.6151 16.7145 16.7145 16.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8813 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5741 PWs) bands (ev): -28.8761 -28.8761 -28.8681 -28.8681 -28.8667 -28.8667 -9.8954 -9.8953 -9.8884 -9.8884 -9.8514 -9.8513 -8.5238 -8.5197 -8.5139 -8.5084 -8.4566 -8.4551 -8.4108 -8.4103 -8.3825 -8.3814 -8.3738 -8.3734 -1.2729 -1.2726 -1.2589 -1.2583 -1.2157 -1.2154 -1.1968 -1.1937 -1.1919 -1.1888 -1.1827 -1.1822 -0.4946 -0.4944 -0.4385 -0.4384 -0.4032 -0.4026 -0.3851 -0.3828 -0.3764 -0.3745 -0.3159 -0.3159 -0.3083 -0.3077 -0.2890 -0.2859 -0.2841 -0.2818 4.5854 4.5854 6.8705 6.8841 7.4484 7.4900 8.3027 8.3485 8.9959 9.0042 9.1258 9.1340 9.2906 9.3300 9.4659 9.4907 9.5638 9.5936 9.7771 9.8339 10.0386 10.0985 10.1980 10.2323 10.2801 10.2963 10.4343 10.4948 10.5806 10.6412 10.6602 10.6690 10.7417 10.7534 11.0118 11.0320 11.2255 11.2500 11.2926 11.3547 12.2834 12.3921 12.4809 12.5451 13.5699 13.5804 14.2284 14.3004 14.8820 14.8867 15.1211 15.1252 15.1738 15.1987 15.2724 15.3495 15.4406 15.4770 16.1828 16.1938 16.3701 16.3991 16.5077 16.5418 16.6028 16.6865 17.0351 17.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5535 0.3645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2817 ( 5743 PWs) bands (ev): -28.8741 -28.8741 -28.8664 -28.8664 -28.8651 -28.8651 -9.9008 -9.9001 -9.8945 -9.8938 -9.8593 -9.8590 -8.5224 -8.5171 -8.5118 -8.5046 -8.4647 -8.4622 -8.4330 -8.4321 -8.4016 -8.4008 -8.3883 -8.3871 -1.2657 -1.2642 -1.2591 -1.2447 -1.2177 -1.2172 -1.2039 -1.1932 -1.1927 -1.1861 -1.1786 -1.1745 -0.4883 -0.4872 -0.4279 -0.4264 -0.4080 -0.4068 -0.3845 -0.3818 -0.3657 -0.3654 -0.3210 -0.3176 -0.3113 -0.3109 -0.2845 -0.2813 -0.2793 -0.2771 4.8435 4.8438 6.9936 7.0178 7.4638 7.5211 8.4660 8.5380 8.9705 9.0059 9.1584 9.2123 9.3308 9.3696 9.4582 9.5250 9.6399 9.6764 9.8348 9.9100 9.9754 10.0452 10.1295 10.1803 10.2792 10.3582 10.3722 10.5107 10.5821 10.6791 10.7126 10.7322 10.7648 10.8110 10.9834 11.0754 11.1906 11.2609 11.3276 11.3825 12.4182 12.5078 12.6126 12.6928 13.4187 13.4708 13.7920 13.8426 14.2122 14.2806 15.0264 15.1005 15.1830 15.2520 15.3335 15.3696 15.5965 15.6299 15.7137 15.7540 16.0907 16.1383 16.4232 16.4819 16.8321 16.8972 16.9170 16.9647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5633 ( 5727 PWs) bands (ev): -28.8698 -28.8698 -28.8627 -28.8626 -28.8615 -28.8615 -9.9143 -9.9131 -9.9073 -9.9070 -9.8782 -9.8779 -8.5269 -8.5227 -8.5097 -8.5013 -8.4905 -8.4840 -8.4793 -8.4789 -8.4423 -8.4396 -8.4002 -8.3989 -1.2516 -1.2503 -1.2490 -1.2267 -1.2210 -1.2201 -1.2093 -1.1932 -1.1922 -1.1806 -1.1725 -1.1678 -0.4721 -0.4714 -0.4192 -0.4174 -0.4064 -0.4005 -0.3768 -0.3764 -0.3553 -0.3536 -0.3321 -0.3231 -0.3051 -0.3044 -0.2733 -0.2725 -0.2656 -0.2645 5.5744 5.5754 7.2347 7.2695 7.4741 7.5498 8.8169 8.9356 8.9949 9.0728 9.2066 9.3287 9.4544 9.5058 9.5426 9.6118 9.7085 9.7584 9.7983 9.8554 9.9127 9.9883 10.1273 10.2154 10.3384 10.3726 10.4379 10.5041 10.5918 10.6062 10.7833 10.8453 10.9265 10.9623 11.0113 11.0238 11.2295 11.4354 11.5086 11.6136 12.2543 12.3178 12.5288 12.5724 12.9222 13.0188 13.2567 13.3209 13.7531 13.7602 14.4172 14.4899 14.6003 14.7143 15.2753 15.3765 15.5078 15.5745 15.8982 15.9894 16.1670 16.2066 16.3345 16.3864 16.7375 16.7989 16.8673 16.8925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8450 ( 5705 PWs) bands (ev): -28.8663 -28.8662 -28.8597 -28.8596 -28.8585 -28.8585 -9.9262 -9.9256 -9.9179 -9.9178 -9.8946 -9.8944 -8.5422 -8.5398 -8.5311 -8.5289 -8.5183 -8.5175 -8.4849 -8.4804 -8.4617 -8.4564 -8.4006 -8.3994 -1.2429 -1.2413 -1.2394 -1.2315 -1.2235 -1.2212 -1.1941 -1.1907 -1.1900 -1.1811 -1.1691 -1.1675 -0.4539 -0.4536 -0.4328 -0.4319 -0.3934 -0.3874 -0.3767 -0.3764 -0.3428 -0.3419 -0.3360 -0.3297 -0.2905 -0.2904 -0.2681 -0.2678 -0.2486 -0.2470 6.5651 6.5669 7.3656 7.3741 7.4829 7.5308 8.6758 8.6843 9.0377 9.1721 9.2509 9.3417 9.3828 9.5182 9.5513 9.6028 9.7094 9.7531 9.7983 9.8560 9.9910 10.0179 10.2284 10.2626 10.3069 10.3559 10.4892 10.5999 10.7311 10.8342 10.8898 10.9820 11.0271 11.1272 11.3123 11.3523 11.4224 11.4677 11.7253 11.7720 11.8937 11.9729 12.1749 12.2080 12.8055 12.8506 13.0750 13.1223 13.2751 13.3424 13.4980 13.5582 13.9558 13.9764 15.5277 15.5597 15.9219 15.9504 16.0595 16.1136 16.1469 16.1873 16.4033 16.4219 16.6120 16.6508 16.7167 16.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.7454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5736 PWs) bands (ev): -28.8738 -28.8738 -28.8703 -28.8703 -28.8668 -28.8668 -9.8943 -9.8943 -9.8778 -9.8778 -9.8626 -9.8626 -8.5205 -8.5205 -8.4904 -8.4904 -8.4700 -8.4700 -8.4061 -8.4061 -8.3946 -8.3946 -8.3750 -8.3750 -1.2730 -1.2730 -1.2621 -1.2621 -1.2156 -1.2156 -1.1972 -1.1972 -1.1890 -1.1890 -1.1798 -1.1798 -0.4978 -0.4978 -0.4395 -0.4395 -0.4055 -0.4055 -0.3834 -0.3834 -0.3742 -0.3742 -0.3156 -0.3156 -0.3072 -0.3072 -0.2835 -0.2835 -0.2777 -0.2777 4.8263 4.8263 6.4064 6.4064 7.3696 7.3696 8.4200 8.4200 8.9603 8.9603 9.0800 9.0800 9.3518 9.3518 9.4393 9.4393 9.5470 9.5470 9.8508 9.8508 10.0657 10.0657 10.2537 10.2537 10.4013 10.4013 10.4747 10.4747 10.5594 10.5594 10.6574 10.6574 10.7979 10.7979 10.9927 10.9927 11.1476 11.1476 11.7085 11.7085 12.4467 12.4467 13.2444 13.2444 13.5580 13.5580 13.7070 13.7070 14.6242 14.6242 14.8852 14.8852 15.2096 15.2096 15.3028 15.3028 15.3792 15.3792 15.7642 15.7642 16.8302 16.8302 17.0090 17.0090 17.0709 17.0709 17.1690 17.1690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7485 0.7485 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2817 ( 5726 PWs) bands (ev): -28.8720 -28.8719 -28.8686 -28.8685 -28.8651 -28.8651 -9.9004 -9.8994 -9.8840 -9.8839 -9.8700 -9.8690 -8.5193 -8.5174 -8.4912 -8.4884 -8.4726 -8.4721 -8.4296 -8.4259 -8.4149 -8.4145 -8.3924 -8.3911 -1.2665 -1.2635 -1.2604 -1.2478 -1.2180 -1.2170 -1.2045 -1.1896 -1.1894 -1.1893 -1.1808 -1.1740 -0.4907 -0.4887 -0.4287 -0.4267 -0.4110 -0.4080 -0.3853 -0.3810 -0.3649 -0.3643 -0.3198 -0.3191 -0.3114 -0.3105 -0.2814 -0.2777 -0.2749 -0.2739 5.0735 5.0744 6.5649 6.5765 7.3855 7.4292 8.5096 8.6047 9.0147 9.0816 9.1157 9.1754 9.3625 9.3998 9.4569 9.5519 9.5658 9.6349 9.8136 9.9025 10.0008 10.1120 10.1514 10.2308 10.2610 10.3782 10.4464 10.5471 10.6200 10.6437 10.6812 10.7474 10.8109 10.8393 10.8645 10.9788 11.1304 11.2111 11.7552 11.7729 12.2838 12.3883 13.1735 13.2418 13.4972 13.5211 13.5872 13.7398 13.7686 13.9540 14.9105 14.9735 15.0065 15.0580 15.1696 15.1828 15.5181 15.5761 15.7140 15.8420 16.5280 16.5334 16.7845 16.8378 17.1450 17.2457 17.2505 17.2872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9782 0.2578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5633 ( 5736 PWs) bands (ev): -28.8678 -28.8678 -28.8647 -28.8646 -28.8615 -28.8615 -9.9138 -9.9128 -9.8991 -9.8987 -9.8868 -9.8855 -8.5228 -8.5181 -8.5040 -8.4972 -8.4907 -8.4898 -8.4727 -8.4638 -8.4458 -8.4448 -8.4146 -8.4131 -1.2533 -1.2495 -1.2467 -1.2288 -1.2237 -1.2214 -1.2074 -1.1938 -1.1911 -1.1806 -1.1743 -1.1665 -0.4709 -0.4696 -0.4231 -0.4200 -0.4093 -0.3981 -0.3784 -0.3779 -0.3544 -0.3503 -0.3320 -0.3257 -0.3072 -0.3064 -0.2713 -0.2680 -0.2636 -0.2615 5.7638 5.7665 6.9479 6.9730 7.4344 7.5065 8.6963 8.8387 9.0790 9.1069 9.3225 9.4231 9.4310 9.4638 9.5870 9.5963 9.7312 9.7459 9.7779 9.9014 9.9049 10.1233 10.1659 10.2541 10.2649 10.3737 10.4968 10.5444 10.5873 10.7364 10.7745 10.8508 10.8819 10.8828 10.9669 11.0471 11.2660 11.4568 11.7071 11.7490 11.8014 11.9731 12.7761 12.8528 12.9234 12.9712 13.4335 13.4524 13.6214 13.6488 14.2546 14.4024 14.5498 14.7267 15.0634 15.1794 15.6547 15.7560 15.9032 15.9286 16.3448 16.4678 16.5176 16.5182 16.5733 16.5759 16.6834 16.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0273 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8450 ( 5724 PWs) bands (ev): -28.8644 -28.8644 -28.8615 -28.8615 -28.8586 -28.8586 -9.9249 -9.9247 -9.9124 -9.9121 -9.9010 -9.9004 -8.5383 -8.5360 -8.5279 -8.5262 -8.5209 -8.5201 -8.4806 -8.4774 -8.4511 -8.4503 -8.4177 -8.4173 -1.2454 -1.2435 -1.2428 -1.2342 -1.2236 -1.2207 -1.1927 -1.1922 -1.1878 -1.1777 -1.1689 -1.1651 -0.4500 -0.4500 -0.4350 -0.4341 -0.3975 -0.3887 -0.3792 -0.3790 -0.3424 -0.3423 -0.3349 -0.3309 -0.2934 -0.2933 -0.2616 -0.2614 -0.2488 -0.2457 6.6575 6.6617 7.2710 7.2846 7.4804 7.5247 8.7136 8.7820 8.9993 9.0340 9.1675 9.2209 9.4731 9.5252 9.5559 9.6094 9.7616 9.8158 9.8505 9.9073 9.9242 9.9951 10.1801 10.2099 10.4081 10.4658 10.5886 10.6810 10.7507 10.8169 10.8264 10.9517 11.1171 11.1676 11.1978 11.2027 11.4007 11.4698 11.7530 11.8253 11.8861 12.0306 12.4122 12.5069 12.6950 12.7845 12.7868 12.8241 13.3308 13.3985 13.4796 13.6714 13.7781 13.7807 15.3122 15.3731 15.5093 15.5471 16.0011 16.0066 16.0669 16.1202 16.5753 16.6302 16.6508 16.6909 16.8879 16.9209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5751 PWs) bands (ev): -28.8739 -28.8739 -28.8703 -28.8703 -28.8668 -28.8668 -9.8938 -9.8938 -9.8788 -9.8788 -9.8622 -9.8622 -8.5185 -8.5185 -8.4946 -8.4946 -8.4682 -8.4682 -8.4066 -8.4066 -8.3925 -8.3925 -8.3763 -8.3763 -1.2730 -1.2730 -1.2622 -1.2622 -1.2154 -1.2154 -1.1971 -1.1971 -1.1893 -1.1893 -1.1798 -1.1798 -0.4979 -0.4979 -0.4394 -0.4394 -0.4059 -0.4059 -0.3828 -0.3828 -0.3745 -0.3745 -0.3156 -0.3156 -0.3068 -0.3068 -0.2830 -0.2830 -0.2786 -0.2786 4.8162 4.8162 6.5946 6.5946 7.0304 7.0304 8.7212 8.7212 8.8475 8.8475 9.0708 9.0708 9.3523 9.3523 9.4495 9.4495 9.5442 9.5442 9.9114 9.9114 10.0497 10.0497 10.2609 10.2609 10.3823 10.3823 10.4901 10.4901 10.6107 10.6107 10.6440 10.6440 10.8682 10.8682 10.9911 10.9911 11.1170 11.1170 11.5407 11.5407 12.2571 12.2571 13.2485 13.2485 13.4755 13.4755 13.9868 13.9868 14.6718 14.6718 15.0328 15.0328 15.1574 15.1574 15.2617 15.2617 15.3874 15.3874 15.7541 15.7541 16.8304 16.8304 16.9369 16.9369 16.9955 16.9955 17.2426 17.2426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2817 ( 5723 PWs) bands (ev): -28.8720 -28.8719 -28.8685 -28.8685 -28.8652 -28.8652 -9.8997 -9.8993 -9.8848 -9.8846 -9.8695 -9.8689 -8.5173 -8.5150 -8.4945 -8.4943 -8.4709 -8.4702 -8.4288 -8.4274 -8.4126 -8.4117 -8.3933 -8.3931 -1.2656 -1.2637 -1.2613 -1.2477 -1.2177 -1.2171 -1.2044 -1.1904 -1.1895 -1.1893 -1.1791 -1.1751 -0.4902 -0.4892 -0.4285 -0.4265 -0.4107 -0.4093 -0.3839 -0.3821 -0.3650 -0.3642 -0.3201 -0.3190 -0.3108 -0.3105 -0.2793 -0.2785 -0.2751 -0.2750 5.0644 5.0649 6.7381 6.7471 7.1163 7.1342 8.7976 8.8258 8.9099 8.9322 9.1151 9.1849 9.3483 9.3895 9.4505 9.5219 9.6053 9.6066 9.8773 9.8873 10.0672 10.0863 10.2058 10.2102 10.2373 10.4482 10.4636 10.5693 10.5996 10.6254 10.7202 10.7274 10.7909 10.8858 11.0122 11.0487 11.1148 11.2299 11.4763 11.5027 12.2638 12.3139 13.1561 13.1565 13.4596 13.4675 13.7613 13.8069 13.9149 13.9505 14.8956 14.9080 15.0382 15.0965 15.3048 15.3206 15.5195 15.5654 15.6595 15.7731 16.4812 16.4941 16.7686 16.7864 17.1744 17.2135 17.3740 17.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5633 ( 5731 PWs) bands (ev): -28.8678 -28.8678 -28.8646 -28.8646 -28.8615 -28.8615 -9.9134 -9.9129 -9.8993 -9.8992 -9.8864 -9.8855 -8.5198 -8.5160 -8.5060 -8.5043 -8.4895 -8.4894 -8.4721 -8.4651 -8.4423 -8.4420 -8.4154 -8.4153 -1.2533 -1.2490 -1.2474 -1.2287 -1.2230 -1.2221 -1.2070 -1.1925 -1.1922 -1.1814 -1.1723 -1.1681 -0.4706 -0.4699 -0.4217 -0.4202 -0.4101 -0.3989 -0.3783 -0.3781 -0.3531 -0.3512 -0.3322 -0.3258 -0.3068 -0.3063 -0.2694 -0.2684 -0.2652 -0.2614 5.7573 5.7589 7.0693 7.0837 7.3000 7.3453 8.8276 8.8543 9.0246 9.1157 9.3104 9.3386 9.4342 9.4477 9.5500 9.6071 9.7041 9.7289 9.8252 9.8907 10.0777 10.0848 10.1881 10.2844 10.3040 10.3739 10.4306 10.5963 10.6526 10.6743 10.7647 10.8162 10.9420 10.9808 11.0079 11.0900 11.2739 11.3472 11.4517 11.5441 11.9876 11.9985 12.8010 12.9039 13.0254 13.0300 13.3183 13.3551 13.5709 13.6000 14.3228 14.3594 14.4297 14.5201 15.4219 15.4849 15.5497 15.6375 15.9434 15.9967 16.4516 16.4868 16.5453 16.5567 16.5999 16.6434 16.7657 16.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5355 0.1193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8450 ( 5717 PWs) bands (ev): -28.8644 -28.8644 -28.8615 -28.8615 -28.8586 -28.8586 -9.9248 -9.9246 -9.9124 -9.9124 -9.9008 -9.9004 -8.5357 -8.5354 -8.5301 -8.5286 -8.5205 -8.5196 -8.4820 -8.4784 -8.4485 -8.4479 -8.4187 -8.4186 -1.2449 -1.2439 -1.2429 -1.2340 -1.2230 -1.2213 -1.1927 -1.1920 -1.1883 -1.1778 -1.1677 -1.1661 -0.4504 -0.4500 -0.4347 -0.4337 -0.3978 -0.3892 -0.3791 -0.3788 -0.3414 -0.3405 -0.3368 -0.3321 -0.2932 -0.2931 -0.2615 -0.2612 -0.2490 -0.2456 6.6548 6.6573 7.3155 7.3166 7.4408 7.4839 8.7720 8.7837 8.9704 9.0720 9.0729 9.2421 9.4212 9.5373 9.5889 9.6057 9.7909 9.8087 9.8345 9.8819 9.9583 9.9749 10.1741 10.1766 10.4130 10.4778 10.6151 10.7310 10.7578 10.8250 10.8814 10.9158 11.1078 11.1327 11.2277 11.3002 11.4368 11.4449 11.7399 11.8225 11.8830 11.9484 12.3643 12.4522 12.5850 12.6255 12.8722 12.8943 13.3788 13.4118 13.5129 13.6696 13.8459 13.8822 15.2710 15.2992 15.5797 15.6415 15.7510 15.7578 16.0208 16.0610 16.7129 16.7160 16.7557 16.7816 16.8998 16.9563 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5728 ev ! total energy = -867.17731924 Ry Harris-Foulkes estimate = -867.17731923 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.99463159 Ry hartree contribution = 138.37907974 Ry xc contribution = -263.92246548 Ry ewald contribution = -632.63895768 Ry smearing contrib. (-TS) = -0.00034422 Ry convergence has been achieved in 12 iterations Writing output data file YInPt.save init_run : 13.11s CPU 24.36s WALL ( 1 calls) electrons : 292.17s CPU 298.61s WALL ( 1 calls) Called by init_run: wfcinit : 7.17s CPU 8.46s WALL ( 1 calls) potinit : 0.51s CPU 1.97s WALL ( 1 calls) Called by electrons: c_bands : 241.64s CPU 245.80s WALL ( 13 calls) sum_band : 36.00s CPU 36.59s WALL ( 13 calls) v_of_rho : 0.45s CPU 1.31s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.41s CPU 0.88s WALL ( 13 calls) newd : 14.96s CPU 15.24s WALL ( 13 calls) mix_rho : 0.34s CPU 1.31s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.43s WALL ( 432 calls) cegterg : 235.29s CPU 239.25s WALL ( 208 calls) Called by sum_band: sum_band:bec : 4.44s CPU 4.50s WALL ( 208 calls) addusdens : 6.32s CPU 6.35s WALL ( 13 calls) Called by *egterg: h_psi : 99.88s CPU 101.67s WALL ( 903 calls) s_psi : 17.38s CPU 17.46s WALL ( 903 calls) g_psi : 0.14s CPU 0.14s WALL ( 679 calls) cdiaghg : 85.51s CPU 85.67s WALL ( 871 calls) cegterg:over : 16.68s CPU 16.59s WALL ( 679 calls) cegterg:upda : 4.38s CPU 4.42s WALL ( 679 calls) cegterg:last : 2.37s CPU 2.38s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 69.76s CPU 70.42s WALL ( 903 calls) h_psi:vnl : 29.97s CPU 31.04s WALL ( 903 calls) add_vuspsi : 12.65s CPU 13.15s WALL ( 903 calls) General routines calbec : 23.89s CPU 24.44s WALL ( 1111 calls) fft : 1.37s CPU 2.56s WALL ( 397 calls) ffts : 0.11s CPU 0.10s WALL ( 104 calls) fftw : 73.75s CPU 73.91s WALL ( 310852 calls) interpolate : 0.36s CPU 0.36s WALL ( 104 calls) Parallel routines fft_scatter : 47.58s CPU 46.96s WALL ( 311353 calls) PWSCF : 5m17.76s CPU 5m58.90s WALL This run was terminated on: 3:55:39 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=