Program PWSCF v.5.1.1 starts on 11Nov2015 at 22:42:15 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 4102 948 146 Max 129 49 15 4106 963 148 Sum 6145 2335 673 196957 45899 7023 bravais-lattice index = 14 lattice parameter (alat) = 14.3279 a.u. unit-cell volume = 1293.2992 (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)= 14.327902 celldm(2)= 1.000000 celldm(3)= 0.507716 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 0.507716 ) 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 1.969606 ) 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 0.2813723), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5627447), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8441170), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2813723), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5627447), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8441170), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2813723), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5627447), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8441170), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2813723), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5627447), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8441170), 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: 196957 G-vectors FFT dimensions: ( 96, 96, 50) Smooth grid: 45899 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 248, 122) NL pseudopotentials 0.58 Mb ( 124, 306) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4106) G-vector shells 0.01 Mb ( 1872) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 248, 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 49.1 secs per-process dynamical memory: 76.0 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 = 3.41E-04, avg # of iterations = 3.0 total cpu time spent up to now is 89.5 secs total energy = -867.12058581 Ry Harris-Foulkes estimate = -867.31004037 Ry estimated scf accuracy < 0.50160369 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 2.1 total cpu time spent up to now is 109.3 secs total energy = -867.18398518 Ry Harris-Foulkes estimate = -867.22423888 Ry estimated scf accuracy < 0.13455784 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 2.1 total cpu time spent up to now is 128.1 secs total energy = -867.19029775 Ry Harris-Foulkes estimate = -867.20195368 Ry estimated scf accuracy < 0.03848756 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-05, avg # of iterations = 2.6 total cpu time spent up to now is 147.4 secs total energy = -867.19181600 Ry Harris-Foulkes estimate = -867.19550287 Ry estimated scf accuracy < 0.01441634 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 4.9 total cpu time spent up to now is 173.2 secs total energy = -867.19387056 Ry Harris-Foulkes estimate = -867.19416295 Ry estimated scf accuracy < 0.00151600 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 7.1 total cpu time spent up to now is 207.5 secs total energy = -867.19405580 Ry Harris-Foulkes estimate = -867.19414114 Ry estimated scf accuracy < 0.00039704 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 2.2 total cpu time spent up to now is 227.7 secs total energy = -867.19411075 Ry Harris-Foulkes estimate = -867.19413387 Ry estimated scf accuracy < 0.00007701 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-08, avg # of iterations = 2.1 total cpu time spent up to now is 246.6 secs total energy = -867.19412451 Ry Harris-Foulkes estimate = -867.19412514 Ry estimated scf accuracy < 0.00000763 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-09, avg # of iterations = 3.6 total cpu time spent up to now is 272.0 secs total energy = -867.19412526 Ry Harris-Foulkes estimate = -867.19412601 Ry estimated scf accuracy < 0.00000303 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 2.1 total cpu time spent up to now is 290.9 secs total energy = -867.19412570 Ry Harris-Foulkes estimate = -867.19412571 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 4.1 total cpu time spent up to now is 320.7 secs total energy = -867.19412575 Ry Harris-Foulkes estimate = -867.19412575 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 2.1 total cpu time spent up to now is 340.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5805 PWs) bands (ev): -28.8906 -28.8906 -28.8809 -28.8809 -28.8806 -28.8806 -9.9138 -9.9138 -9.9094 -9.9094 -9.8641 -9.8641 -8.5360 -8.5360 -8.5355 -8.5355 -8.4700 -8.4700 -8.4346 -8.4346 -8.3969 -8.3969 -8.3958 -8.3958 -1.2322 -1.2322 -1.2224 -1.2224 -1.2042 -1.2042 -1.1815 -1.1815 -1.1788 -1.1788 -1.1780 -1.1780 -0.4283 -0.4283 -0.4066 -0.4066 -0.3729 -0.3729 -0.3663 -0.3663 -0.3636 -0.3636 -0.3188 -0.3188 -0.3148 -0.3148 -0.3049 -0.3049 -0.3046 -0.3046 4.6173 4.6173 7.4178 7.4178 7.5026 7.5026 7.9854 7.9854 9.1281 9.1281 9.3076 9.3076 9.4321 9.4321 9.5137 9.5137 9.6073 9.6073 9.8629 9.8629 9.9566 9.9566 10.1788 10.1788 10.2726 10.2726 10.3292 10.3292 10.6208 10.6208 10.6686 10.6686 10.6818 10.6818 10.9815 10.9815 11.3631 11.3631 11.3873 11.3873 11.5336 11.5336 11.7115 11.7115 14.1966 14.1966 14.3990 14.3990 14.8976 14.8976 15.0791 15.0791 15.4852 15.4852 15.5004 15.5004 15.7009 15.7009 16.0490 16.0490 16.2155 16.2155 16.2936 16.2936 16.2966 16.2966 16.4297 16.4297 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 0.2814 ( 5751 PWs) bands (ev): -28.8885 -28.8885 -28.8792 -28.8792 -28.8790 -28.8790 -9.9180 -9.9180 -9.9166 -9.9152 -9.8725 -9.8725 -8.5361 -8.5361 -8.5298 -8.5298 -8.4819 -8.4810 -8.4558 -8.4558 -8.4199 -8.4199 -8.4040 -8.4028 -1.2247 -1.2247 -1.2231 -1.2133 -1.2039 -1.2039 -1.1865 -1.1846 -1.1846 -1.1721 -1.1711 -1.1711 -0.4232 -0.4232 -0.3995 -0.3954 -0.3811 -0.3811 -0.3610 -0.3610 -0.3541 -0.3541 -0.3246 -0.3198 -0.3198 -0.3177 -0.3013 -0.3001 -0.3001 -0.2950 4.8759 4.8759 7.4284 7.4940 7.5210 7.5210 8.2417 8.2417 9.1573 9.2239 9.2239 9.3101 9.3741 9.3741 9.5390 9.5907 9.6197 9.6197 9.8569 9.8569 10.0297 10.0550 10.0652 10.0652 10.2783 10.2783 10.4201 10.4201 10.4878 10.6294 10.6696 10.6891 10.6891 10.8825 10.9177 10.9177 11.3150 11.4432 11.5621 11.6915 11.6915 11.7605 11.7605 11.7871 13.9507 13.9507 14.2422 14.2422 14.4924 14.5237 15.0186 15.0186 15.4439 15.4439 15.5531 15.5630 15.5630 15.6233 15.7106 15.7106 15.7178 15.7611 15.7611 15.7903 16.4464 16.4464 16.5120 16.5120 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 0.5627 ( 5739 PWs) bands (ev): -28.8841 -28.8841 -28.8755 -28.8755 -28.8754 -28.8754 -9.9322 -9.9304 -9.9285 -9.9285 -9.8928 -9.8928 -8.5432 -8.5432 -8.5220 -8.5220 -8.5180 -8.5161 -8.4965 -8.4965 -8.4625 -8.4625 -8.4095 -8.4087 -1.2175 -1.2121 -1.2121 -1.2005 -1.1983 -1.1983 -1.1943 -1.1818 -1.1818 -1.1720 -1.1674 -1.1674 -0.4178 -0.4178 -0.3846 -0.3846 -0.3789 -0.3787 -0.3532 -0.3532 -0.3473 -0.3473 -0.3329 -0.3212 -0.3091 -0.3091 -0.2981 -0.2981 -0.2832 -0.2766 5.6123 5.6123 7.4893 7.5324 7.5324 7.5928 8.9153 8.9153 9.0318 9.2685 9.2685 9.2760 9.4429 9.4429 9.5756 9.6247 9.6247 9.6366 9.7217 9.7217 9.9056 10.0055 10.1124 10.1124 10.3599 10.3681 10.3681 10.4457 10.5211 10.5211 10.7960 10.8016 10.8651 10.8651 11.0526 11.0526 11.3984 11.4039 11.6893 11.6893 12.1830 12.1830 12.3652 12.3652 12.3689 12.5116 13.7772 13.7772 14.0435 14.1568 14.3783 14.3783 14.7004 14.7004 15.4441 15.4441 15.5300 15.6040 15.8742 15.8742 15.8774 15.9195 16.0879 16.0879 16.7026 16.7030 16.7031 16.8635 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 0.8441 ( 5714 PWs) bands (ev): -28.8805 -28.8805 -28.8725 -28.8725 -28.8725 -28.8725 -9.9449 -9.9441 -9.9380 -9.9380 -9.9105 -9.9105 -8.5611 -8.5611 -8.5498 -8.5488 -8.5436 -8.5436 -8.4991 -8.4991 -8.4817 -8.4817 -8.4084 -8.4081 -1.2094 -1.2019 -1.2018 -1.2018 -1.1935 -1.1935 -1.1882 -1.1784 -1.1781 -1.1781 -1.1696 -1.1696 -0.4123 -0.4123 -0.3953 -0.3953 -0.3692 -0.3667 -0.3530 -0.3530 -0.3330 -0.3330 -0.3329 -0.3258 -0.2983 -0.2983 -0.2913 -0.2913 -0.2636 -0.2613 6.6312 6.6312 7.5128 7.5128 7.5516 7.6034 8.6443 8.6443 9.1310 9.2623 9.3565 9.3565 9.5555 9.5630 9.5630 9.5712 9.5835 9.5835 9.9056 9.9056 9.9392 10.0119 10.0213 10.0213 10.2853 10.3443 10.4085 10.4085 10.7190 10.7780 10.8203 10.8203 11.2010 11.2010 11.4220 11.4245 11.4245 11.4694 11.4961 11.4961 11.6058 11.6058 12.7076 12.7076 12.8011 12.8011 12.9612 13.0054 13.4666 13.4666 13.5777 13.6523 14.1392 14.1392 15.7162 15.7162 15.8016 15.8535 16.1249 16.1272 16.1272 16.2674 16.4784 16.4784 16.5227 16.6414 16.6414 16.7323 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 0.9638 0.9638 0.0075 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 0.2887-0.0000 ( 5765 PWs) bands (ev): -28.8892 -28.8892 -28.8820 -28.8819 -28.8807 -28.8807 -9.9115 -9.9114 -9.9052 -9.9051 -9.8705 -9.8705 -8.5368 -8.5325 -8.5278 -8.5222 -8.4747 -8.4732 -8.4337 -8.4333 -8.4058 -8.4048 -8.3980 -8.3977 -1.2322 -1.2314 -1.2259 -1.2250 -1.2047 -1.2040 -1.1880 -1.1845 -1.1819 -1.1784 -1.1708 -1.1700 -0.4311 -0.4307 -0.4082 -0.4077 -0.3779 -0.3768 -0.3702 -0.3663 -0.3636 -0.3605 -0.3190 -0.3189 -0.3149 -0.3136 -0.3039 -0.3017 -0.2940 -0.2933 4.8361 4.8363 6.8350 6.8537 7.3270 7.3712 8.3578 8.3967 8.9357 8.9813 9.1538 9.1765 9.3169 9.3243 9.4533 9.4548 9.5914 9.6107 9.8132 9.8493 10.0339 10.1212 10.1987 10.2039 10.3026 10.3289 10.5026 10.5070 10.5723 10.6005 10.6402 10.6518 10.7954 10.8043 11.0014 11.0476 11.1683 11.2036 11.2177 11.2838 12.2218 12.3352 12.4296 12.5093 13.4548 13.4785 14.1221 14.2079 14.9337 14.9434 15.0787 15.0828 15.1174 15.1188 15.2473 15.3182 15.4033 15.4525 16.0203 16.0303 16.3840 16.4290 16.4803 16.4991 16.5579 16.6027 17.0205 17.0212 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 0.9844 0.9176 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 0.2814 ( 5748 PWs) bands (ev): -28.8873 -28.8873 -28.8803 -28.8803 -28.8791 -28.8791 -9.9171 -9.9164 -9.9114 -9.9108 -9.8785 -9.8783 -8.5358 -8.5307 -8.5255 -8.5183 -8.4833 -8.4808 -8.4560 -8.4551 -8.4250 -8.4242 -8.4113 -8.4100 -1.2268 -1.2238 -1.2235 -1.2149 -1.2041 -1.2037 -1.1899 -1.1825 -1.1813 -1.1782 -1.1714 -1.1659 -0.4263 -0.4248 -0.3993 -0.3984 -0.3819 -0.3805 -0.3666 -0.3622 -0.3537 -0.3529 -0.3237 -0.3210 -0.3181 -0.3177 -0.3010 -0.2975 -0.2914 -0.2890 5.0849 5.0854 6.9546 6.9814 7.3672 7.4181 8.5516 8.6063 8.9846 9.0033 9.2110 9.2734 9.3179 9.3395 9.4494 9.5075 9.6114 9.6510 9.8176 9.9205 9.9766 10.0747 10.1632 10.2215 10.2651 10.3562 10.3862 10.5030 10.5715 10.6400 10.6873 10.7154 10.7194 10.8165 11.0094 11.0426 11.1406 11.2472 11.2912 11.3590 12.3646 12.4688 12.5598 12.6541 13.3466 13.3975 13.8293 13.8973 14.1255 14.2173 14.9643 15.0404 15.1374 15.2154 15.2477 15.2958 15.5545 15.5902 15.6959 15.7113 16.0713 16.0981 16.4028 16.4406 16.7605 16.8040 16.9427 16.9615 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5627 ( 5729 PWs) bands (ev): -28.8830 -28.8830 -28.8765 -28.8765 -28.8755 -28.8754 -9.9310 -9.9298 -9.9246 -9.9244 -9.8976 -9.8973 -8.5420 -8.5380 -8.5268 -8.5202 -8.5068 -8.5031 -8.5013 -8.4998 -8.4638 -8.4610 -8.4208 -8.4195 -1.2199 -1.2115 -1.2100 -1.2016 -1.2008 -1.2001 -1.1936 -1.1815 -1.1800 -1.1759 -1.1688 -1.1626 -0.4172 -0.4165 -0.3908 -0.3885 -0.3817 -0.3747 -0.3556 -0.3548 -0.3450 -0.3438 -0.3331 -0.3230 -0.3115 -0.3109 -0.2944 -0.2933 -0.2786 -0.2762 5.7873 5.7887 7.2169 7.2532 7.4489 7.5089 8.9081 9.0023 9.0982 9.1431 9.1823 9.3363 9.4139 9.4578 9.5140 9.5800 9.6980 9.7186 9.7516 9.8502 9.9093 9.9824 10.1671 10.2275 10.3284 10.3651 10.4380 10.4722 10.5759 10.5864 10.7386 10.7852 10.8707 10.9180 10.9793 11.0011 11.2308 11.4059 11.4865 11.5998 12.3629 12.4519 12.5196 12.5912 12.8776 12.9799 13.2073 13.2613 13.6883 13.7075 14.3755 14.4488 14.5517 14.6585 15.2041 15.2923 15.4334 15.4967 15.9205 16.0070 16.1534 16.1926 16.3512 16.4254 16.6259 16.7061 16.8394 16.8741 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 0.8441 ( 5707 PWs) bands (ev): -28.8795 -28.8795 -28.8735 -28.8735 -28.8725 -28.8725 -9.9432 -9.9426 -9.9358 -9.9355 -9.9141 -9.9139 -8.5599 -8.5577 -8.5517 -8.5500 -8.5406 -8.5401 -8.4998 -8.4950 -8.4800 -8.4745 -8.4201 -8.4190 -1.2132 -1.2072 -1.2050 -1.2046 -1.1963 -1.1934 -1.1830 -1.1804 -1.1791 -1.1735 -1.1664 -1.1644 -0.4104 -0.4097 -0.3984 -0.3969 -0.3745 -0.3690 -0.3563 -0.3558 -0.3345 -0.3314 -0.3295 -0.3263 -0.2949 -0.2944 -0.2903 -0.2902 -0.2616 -0.2612 6.7308 6.7330 7.4157 7.4270 7.5187 7.5583 8.7338 8.7396 9.0562 9.1229 9.2347 9.3440 9.3820 9.4927 9.5333 9.5993 9.6334 9.7034 9.7975 9.8326 9.9699 9.9907 10.2133 10.2756 10.2955 10.3567 10.4916 10.6052 10.6952 10.7665 10.8742 10.9219 11.1062 11.1787 11.3448 11.3776 11.4046 11.4522 11.6932 11.7286 11.8188 11.9312 12.1634 12.2135 12.8004 12.8512 13.0817 13.1156 13.2870 13.3501 13.4786 13.5439 13.8804 13.9157 15.4551 15.4882 15.8807 15.9141 16.0724 16.1022 16.1664 16.1806 16.3857 16.4074 16.5912 16.6228 16.8118 16.8400 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 0.9169 0.0834 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): -28.8871 -28.8871 -28.8840 -28.8840 -28.8808 -28.8808 -9.9105 -9.9105 -9.8953 -9.8953 -9.8812 -9.8812 -8.5339 -8.5339 -8.5060 -8.5060 -8.4873 -8.4873 -8.4283 -8.4283 -8.4172 -8.4172 -8.3992 -8.3992 -1.2319 -1.2319 -1.2281 -1.2281 -1.2047 -1.2047 -1.1874 -1.1874 -1.1809 -1.1809 -1.1667 -1.1667 -0.4338 -0.4338 -0.4101 -0.4101 -0.3791 -0.3791 -0.3697 -0.3697 -0.3614 -0.3614 -0.3188 -0.3188 -0.3132 -0.3132 -0.2997 -0.2997 -0.2858 -0.2858 5.1829 5.1829 6.2661 6.2661 7.2484 7.2484 8.4293 8.4293 8.9442 8.9442 9.1181 9.1181 9.3475 9.3475 9.4171 9.4171 9.5668 9.5668 9.8671 9.8671 10.0662 10.0662 10.2470 10.2470 10.4024 10.4024 10.4898 10.4898 10.5850 10.5850 10.7263 10.7263 10.7716 10.7716 10.9605 10.9605 11.1086 11.1086 11.7331 11.7331 12.3068 12.3068 13.1617 13.1617 13.5126 13.5126 13.7136 13.7136 14.6734 14.6734 14.8780 14.8780 15.1201 15.1201 15.2234 15.2234 15.2775 15.2775 15.6048 15.6048 16.8263 16.8263 16.9070 16.9070 17.0290 17.0290 17.2066 17.2066 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 0.4755 0.4755 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 = 0.0000-0.5774 0.2814 ( 5726 PWs) bands (ev): -28.8853 -28.8853 -28.8822 -28.8822 -28.8791 -28.8791 -9.9167 -9.9158 -9.9017 -9.9015 -9.8887 -9.8877 -8.5331 -8.5311 -8.5074 -8.5042 -8.4904 -8.4899 -8.4514 -8.4476 -8.4368 -8.4364 -8.4160 -8.4144 -1.2296 -1.2238 -1.2196 -1.2196 -1.2043 -1.2038 -1.1909 -1.1832 -1.1787 -1.1780 -1.1728 -1.1643 -0.4291 -0.4264 -0.4026 -0.3975 -0.3845 -0.3802 -0.3686 -0.3619 -0.3535 -0.3528 -0.3224 -0.3222 -0.3189 -0.3172 -0.2982 -0.2947 -0.2848 -0.2841 5.4141 5.4155 6.4327 6.4424 7.2847 7.3165 8.5565 8.6110 9.0654 9.0765 9.1183 9.2280 9.3715 9.4257 9.4323 9.5327 9.5396 9.6172 9.7945 9.9323 9.9942 10.1078 10.2085 10.2247 10.2937 10.4229 10.4341 10.5441 10.5804 10.6352 10.7214 10.7284 10.7650 10.8191 10.8499 10.9452 11.1090 11.1898 11.7787 11.7830 12.1790 12.2914 13.0973 13.1649 13.4648 13.5087 13.5618 13.6722 13.8177 13.9622 14.8915 14.8993 14.9691 14.9797 15.0871 15.0888 15.4995 15.5730 15.6439 15.7743 16.4519 16.4537 16.7672 16.8084 17.0472 17.1688 17.2064 17.2483 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 0.9680 0.5473 0.0238 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 0.5627 ( 5748 PWs) bands (ev): -28.8812 -28.8811 -28.8784 -28.8783 -28.8755 -28.8755 -9.9305 -9.9297 -9.9172 -9.9165 -9.9056 -9.9043 -8.5390 -8.5343 -8.5229 -8.5165 -8.5121 -8.5106 -8.4910 -8.4822 -8.4644 -8.4631 -8.4353 -8.4337 -1.2220 -1.2108 -1.2077 -1.2049 -1.2023 -1.2010 -1.1926 -1.1825 -1.1784 -1.1747 -1.1705 -1.1614 -0.4164 -0.4154 -0.3954 -0.3906 -0.3852 -0.3721 -0.3575 -0.3566 -0.3430 -0.3396 -0.3325 -0.3258 -0.3147 -0.3140 -0.2908 -0.2881 -0.2752 -0.2745 6.0581 6.0621 6.8511 6.8727 7.3911 7.4453 8.7757 8.8483 9.1873 9.1935 9.3055 9.3993 9.4067 9.4256 9.5678 9.6186 9.6963 9.7116 9.7140 9.9134 9.9521 10.0672 10.1882 10.2672 10.3439 10.3705 10.4652 10.5402 10.5626 10.6885 10.7208 10.8351 10.8586 10.8702 10.9248 10.9776 11.2465 11.4411 11.7215 11.7660 11.8496 12.0314 12.7341 12.8188 12.9157 12.9796 13.3728 13.3962 13.5276 13.5538 14.2355 14.3994 14.5045 14.6817 15.0778 15.1840 15.6282 15.7327 15.7965 15.8259 16.2399 16.3520 16.4660 16.4786 16.6248 16.6276 16.7507 16.7653 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 0.9998 0.2314 0.0420 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 0.8441 ( 5724 PWs) bands (ev): -28.8778 -28.8778 -28.8752 -28.8752 -28.8725 -28.8725 -9.9421 -9.9419 -9.9306 -9.9302 -9.9199 -9.9193 -8.5576 -8.5555 -8.5487 -8.5474 -8.5436 -8.5425 -8.4955 -8.4927 -8.4675 -8.4667 -8.4366 -8.4362 -1.2162 -1.2098 -1.2090 -1.2089 -1.1959 -1.1938 -1.1824 -1.1821 -1.1755 -1.1704 -1.1648 -1.1607 -0.4106 -0.4091 -0.3970 -0.3969 -0.3793 -0.3708 -0.3595 -0.3590 -0.3357 -0.3330 -0.3253 -0.3242 -0.2990 -0.2984 -0.2834 -0.2830 -0.2609 -0.2595 6.8844 6.8899 7.2492 7.2640 7.4985 7.5321 8.7537 8.8211 8.9721 9.0794 9.1606 9.2170 9.4709 9.4998 9.5612 9.5749 9.7148 9.8083 9.8181 9.9041 9.9107 9.9845 10.1704 10.1869 10.4607 10.4854 10.5732 10.6491 10.7290 10.7817 10.8277 10.8900 11.1061 11.1210 11.2895 11.3628 11.3848 11.4447 11.7374 11.8063 11.9125 11.9943 12.3385 12.4257 12.7066 12.7619 12.7771 12.8316 13.3310 13.3446 13.4608 13.6533 13.7013 13.7548 15.2173 15.2677 15.4223 15.4605 15.9363 15.9571 16.0383 16.0763 16.5834 16.6112 16.6636 16.7316 16.8828 16.9968 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 0.9762 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 0.4330-0.0000 ( 5749 PWs) bands (ev): -28.8872 -28.8872 -28.8839 -28.8839 -28.8808 -28.8808 -9.9100 -9.9100 -9.8963 -9.8963 -9.8808 -9.8808 -8.5317 -8.5317 -8.5102 -8.5102 -8.4856 -8.4856 -8.4287 -8.4287 -8.4152 -8.4152 -8.4003 -8.4003 -1.2323 -1.2323 -1.2278 -1.2278 -1.2044 -1.2044 -1.1875 -1.1875 -1.1811 -1.1811 -1.1666 -1.1666 -0.4339 -0.4339 -0.4100 -0.4100 -0.3805 -0.3805 -0.3675 -0.3675 -0.3624 -0.3624 -0.3188 -0.3188 -0.3126 -0.3126 -0.2994 -0.2994 -0.2865 -0.2865 5.1588 5.1588 6.4945 6.4945 6.8950 6.8950 8.7301 8.7301 8.8150 8.8150 9.1063 9.1063 9.3520 9.3520 9.4299 9.4299 9.5632 9.5632 9.9402 9.9402 10.0726 10.0726 10.2440 10.2440 10.3922 10.3922 10.5016 10.5016 10.6189 10.6189 10.6794 10.6794 10.8947 10.8947 10.9558 10.9558 11.0662 11.0662 11.4812 11.4812 12.1955 12.1955 13.2261 13.2261 13.4123 13.4123 13.9652 13.9652 14.7245 14.7245 14.9779 14.9779 15.0725 15.0725 15.1629 15.1629 15.3144 15.3144 15.5968 15.5968 16.8232 16.8232 16.8439 16.8439 16.9605 16.9605 17.2257 17.2257 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 0.9993 0.9993 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 0.2814 ( 5733 PWs) bands (ev): -28.8853 -28.8853 -28.8822 -28.8821 -28.8792 -28.8792 -9.9160 -9.9157 -9.9025 -9.9022 -9.8881 -9.8875 -8.5309 -8.5285 -8.5105 -8.5104 -8.4889 -8.4882 -8.4506 -8.4491 -8.4347 -8.4337 -8.4166 -8.4164 -1.2295 -1.2226 -1.2222 -1.2184 -1.2040 -1.2037 -1.1907 -1.1840 -1.1791 -1.1781 -1.1705 -1.1657 -0.4285 -0.4270 -0.4023 -0.3971 -0.3844 -0.3826 -0.3661 -0.3634 -0.3534 -0.3530 -0.3229 -0.3221 -0.3175 -0.3174 -0.2963 -0.2958 -0.2851 -0.2847 5.3920 5.3929 6.6432 6.6503 6.9958 7.0082 8.8213 8.8700 8.9122 8.9245 9.1773 9.1880 9.3685 9.3892 9.4396 9.5180 9.5790 9.5862 9.8757 9.9282 10.0880 10.1003 10.2212 10.2299 10.2513 10.4508 10.4609 10.5572 10.5930 10.5972 10.7026 10.7379 10.7824 10.8923 10.9607 11.0133 11.1095 11.1941 11.4297 11.4680 12.2164 12.2478 13.1360 13.1369 13.3853 13.3951 13.7714 13.7968 13.9440 13.9610 14.8456 14.8621 14.9491 15.0093 15.2349 15.2370 15.4419 15.4996 15.5983 15.6984 16.4621 16.4748 16.7416 16.7576 17.0541 17.0865 17.3535 17.3975 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5627 ( 5731 PWs) bands (ev): -28.8812 -28.8811 -28.8783 -28.8783 -28.8755 -28.8755 -9.9301 -9.9297 -9.9173 -9.9171 -9.9052 -9.9044 -8.5358 -8.5324 -8.5250 -8.5228 -8.5111 -8.5103 -8.4909 -8.4832 -8.4614 -8.4610 -8.4357 -8.4356 -1.2221 -1.2102 -1.2087 -1.2043 -1.2027 -1.2017 -1.1915 -1.1802 -1.1795 -1.1767 -1.1682 -1.1630 -0.4164 -0.4157 -0.3923 -0.3914 -0.3862 -0.3737 -0.3574 -0.3572 -0.3417 -0.3401 -0.3330 -0.3258 -0.3142 -0.3138 -0.2890 -0.2890 -0.2762 -0.2743 6.0411 6.0437 7.0041 7.0162 7.2318 7.2630 8.8941 8.9073 9.1399 9.1823 9.2795 9.2835 9.4146 9.4496 9.5188 9.6033 9.6781 9.6840 9.8403 9.8736 10.0545 10.1354 10.2420 10.2811 10.3085 10.3519 10.4025 10.5807 10.6197 10.6567 10.7296 10.7963 10.9093 10.9486 10.9495 11.0340 11.2824 11.3498 11.4569 11.5503 12.0246 12.0286 12.7836 12.8753 13.0278 13.0630 13.2607 13.3069 13.4740 13.5104 14.2998 14.3309 14.4129 14.5017 15.3796 15.4162 15.4647 15.5685 15.8542 15.9155 16.3960 16.4451 16.5338 16.5458 16.6285 16.6286 16.8155 16.8512 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 0.9394 0.5165 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 0.8441 ( 5721 PWs) bands (ev): -28.8778 -28.8778 -28.8752 -28.8751 -28.8725 -28.8725 -9.9420 -9.9418 -9.9306 -9.9306 -9.9198 -9.9193 -8.5550 -8.5549 -8.5509 -8.5496 -8.5431 -8.5420 -8.4967 -8.4934 -8.4654 -8.4648 -8.4373 -8.4373 -1.2161 -1.2095 -1.2091 -1.2088 -1.1958 -1.1943 -1.1826 -1.1818 -1.1759 -1.1707 -1.1634 -1.1616 -0.4100 -0.4097 -0.3972 -0.3958 -0.3798 -0.3717 -0.3592 -0.3587 -0.3347 -0.3313 -0.3271 -0.3261 -0.2983 -0.2980 -0.2832 -0.2831 -0.2610 -0.2595 6.8733 6.8775 7.3222 7.3224 7.4378 7.4705 8.8219 8.8316 8.9741 9.0531 9.0992 9.2292 9.4325 9.5058 9.5245 9.5667 9.7910 9.7959 9.8306 9.8864 9.9308 9.9567 10.1592 10.1749 10.4295 10.4957 10.5865 10.7074 10.7541 10.8014 10.8483 10.8837 11.1560 11.1718 11.3174 11.3274 11.4169 11.4289 11.7297 11.8287 11.8633 11.9274 12.3179 12.3932 12.5367 12.5747 12.8942 12.9003 13.3850 13.4071 13.4624 13.6343 13.7774 13.8182 15.1894 15.2065 15.5402 15.5830 15.6184 15.6505 16.0232 16.0610 16.6982 16.7090 16.7717 16.7862 16.9691 16.9849 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 0.9995 0.9732 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 the Fermi energy is 13.5113 ev ! total energy = -867.19412577 Ry Harris-Foulkes estimate = -867.19412576 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.01403708 Ry hartree contribution = 135.86393490 Ry xc contribution = -263.88067700 Ry ewald contribution = -635.16301339 Ry smearing contrib. (-TS) = -0.00033319 Ry convergence has been achieved in 12 iterations Writing output data file YInPt.save init_run : 13.05s CPU 25.00s WALL ( 1 calls) electrons : 285.22s CPU 291.43s WALL ( 1 calls) Called by init_run: wfcinit : 7.17s CPU 8.49s WALL ( 1 calls) potinit : 0.58s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 234.62s CPU 238.82s WALL ( 13 calls) sum_band : 35.84s CPU 36.26s WALL ( 13 calls) v_of_rho : 0.49s CPU 1.31s WALL ( 13 calls) v_h : 0.05s CPU 0.05s WALL ( 13 calls) v_xc : 0.43s CPU 0.92s WALL ( 13 calls) newd : 14.62s CPU 14.79s WALL ( 13 calls) mix_rho : 0.64s CPU 1.39s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.35s WALL ( 432 calls) cegterg : 228.35s CPU 232.33s WALL ( 208 calls) Called by sum_band: sum_band:bec : 4.45s CPU 4.51s WALL ( 208 calls) addusdens : 6.26s CPU 6.27s WALL ( 13 calls) Called by *egterg: h_psi : 98.92s CPU 100.71s WALL ( 864 calls) s_psi : 17.22s CPU 17.31s WALL ( 864 calls) g_psi : 0.14s CPU 0.13s WALL ( 640 calls) cdiaghg : 79.96s CPU 80.14s WALL ( 832 calls) cegterg:over : 16.50s CPU 16.43s WALL ( 640 calls) cegterg:upda : 4.27s CPU 4.31s WALL ( 640 calls) cegterg:last : 2.36s CPU 2.37s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 68.81s CPU 69.42s WALL ( 864 calls) h_psi:vnl : 29.95s CPU 31.08s WALL ( 864 calls) add_vuspsi : 12.59s CPU 13.00s WALL ( 864 calls) General routines calbec : 24.02s CPU 24.69s WALL ( 1072 calls) fft : 1.14s CPU 2.35s WALL ( 397 calls) ffts : 0.12s CPU 0.16s WALL ( 104 calls) fftw : 72.34s CPU 72.81s WALL ( 308584 calls) interpolate : 0.36s CPU 0.42s WALL ( 104 calls) Parallel routines fft_scatter : 46.26s CPU 45.91s WALL ( 309085 calls) PWSCF : 5m10.18s CPU 5m52.42s WALL This run was terminated on: 22:48: 6 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=