Program PWSCF v.5.1.1 starts on 7Oct2015 at 22:24:15 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 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 37 14 4 1199 278 44 Max 38 15 5 1204 289 49 Sum 1789 673 199 57685 13457 2183 bravais-lattice index = 14 lattice parameter (alat) = 7.7422 a.u. unit-cell volume = 379.1478 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 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)= 7.742207 celldm(2)= 1.000000 celldm(3)= 0.943373 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 0.943373 ) 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 1.060026 ) PseudoPot. # 1 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 P 5.00 30.97380 P( 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1514323), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.3028645), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4542968), wk = 0.0044643 k( 5) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0133929 k( 6) = ( 0.0000000 0.1443376 0.1514323), wk = 0.0267857 k( 7) = ( 0.0000000 0.1443376 0.3028645), wk = 0.0267857 k( 8) = ( 0.0000000 0.1443376 0.4542968), wk = 0.0267857 k( 9) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0133929 k( 10) = ( 0.0000000 0.2886751 0.1514323), wk = 0.0267857 k( 11) = ( 0.0000000 0.2886751 0.3028645), wk = 0.0267857 k( 12) = ( 0.0000000 0.2886751 0.4542968), wk = 0.0267857 k( 13) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0133929 k( 14) = ( 0.0000000 0.4330127 0.1514323), wk = 0.0267857 k( 15) = ( 0.0000000 0.4330127 0.3028645), wk = 0.0267857 k( 16) = ( 0.0000000 0.4330127 0.4542968), wk = 0.0267857 k( 17) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0066964 k( 18) = ( 0.0000000 -0.5773503 0.1514323), wk = 0.0133929 k( 19) = ( 0.0000000 -0.5773503 0.3028645), wk = 0.0133929 k( 20) = ( 0.0000000 -0.5773503 0.4542968), wk = 0.0133929 k( 21) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0133929 k( 22) = ( 0.1250000 0.2165064 0.1514323), wk = 0.0267857 k( 23) = ( 0.1250000 0.2165064 0.3028645), wk = 0.0267857 k( 24) = ( 0.1250000 0.2165064 0.4542968), wk = 0.0267857 k( 25) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0267857 k( 26) = ( 0.1250000 0.3608439 0.1514323), wk = 0.0535714 k( 27) = ( 0.1250000 0.3608439 0.3028645), wk = 0.0535714 k( 28) = ( 0.1250000 0.3608439 0.4542968), wk = 0.0535714 k( 29) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0267857 k( 30) = ( 0.1250000 0.5051815 0.1514323), wk = 0.0535714 k( 31) = ( 0.1250000 0.5051815 0.3028645), wk = 0.0535714 k( 32) = ( 0.1250000 0.5051815 0.4542968), wk = 0.0535714 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0133929 k( 34) = ( 0.2500000 0.4330127 0.1514323), wk = 0.0267857 k( 35) = ( 0.2500000 0.4330127 0.3028645), wk = 0.0267857 k( 36) = ( 0.2500000 0.4330127 0.4542968), wk = 0.0267857 k( 37) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0133929 k( 38) = ( 0.2500000 0.5773503 0.1514323), wk = 0.0267857 k( 39) = ( 0.2500000 0.5773503 0.3028645), wk = 0.0267857 k( 40) = ( 0.2500000 0.5773503 0.4542968), wk = 0.0267857 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0044643 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0133929 k( 6) = ( 0.0000000 0.1250000 0.1428571), wk = 0.0267857 k( 7) = ( 0.0000000 0.1250000 0.2857143), wk = 0.0267857 k( 8) = ( 0.0000000 0.1250000 0.4285714), wk = 0.0267857 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0133929 k( 10) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0267857 k( 11) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0267857 k( 12) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0267857 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0133929 k( 14) = ( 0.0000000 0.3750000 0.1428571), wk = 0.0267857 k( 15) = ( 0.0000000 0.3750000 0.2857143), wk = 0.0267857 k( 16) = ( 0.0000000 0.3750000 0.4285714), wk = 0.0267857 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0066964 k( 18) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0133929 k( 19) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0133929 k( 20) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0133929 k( 21) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0133929 k( 22) = ( 0.1250000 0.1250000 0.1428571), wk = 0.0267857 k( 23) = ( 0.1250000 0.1250000 0.2857143), wk = 0.0267857 k( 24) = ( 0.1250000 0.1250000 0.4285714), wk = 0.0267857 k( 25) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0267857 k( 26) = ( 0.1250000 0.2500000 0.1428571), wk = 0.0535714 k( 27) = ( 0.1250000 0.2500000 0.2857143), wk = 0.0535714 k( 28) = ( 0.1250000 0.2500000 0.4285714), wk = 0.0535714 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0267857 k( 30) = ( 0.1250000 0.3750000 0.1428571), wk = 0.0535714 k( 31) = ( 0.1250000 0.3750000 0.2857143), wk = 0.0535714 k( 32) = ( 0.1250000 0.3750000 0.4285714), wk = 0.0535714 k( 33) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0133929 k( 34) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0267857 k( 35) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0267857 k( 36) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0267857 k( 37) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0133929 k( 38) = ( 0.2500000 0.3750000 0.1428571), wk = 0.0267857 k( 39) = ( 0.2500000 0.3750000 0.2857143), wk = 0.0267857 k( 40) = ( 0.2500000 0.3750000 0.4285714), wk = 0.0267857 Dense grid: 57685 G-vectors FFT dimensions: ( 54, 54, 50) Smooth grid: 13457 G-vectors FFT dimensions: ( 32, 32, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 76, 34) NL pseudopotentials 0.06 Mb ( 38, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1201) G-vector shells 0.00 Mb ( 601) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 76, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 25.99560, renormalised to 26.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 74.8 secs per-process dynamical memory: 43.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 2.1 total cpu time spent up to now is 85.5 secs total energy = -162.98725364 Ry Harris-Foulkes estimate = -163.07482631 Ry estimated scf accuracy < 0.21542488 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 89.7 secs total energy = -163.02250218 Ry Harris-Foulkes estimate = -163.02923217 Ry estimated scf accuracy < 0.02574785 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.90E-05, avg # of iterations = 2.2 total cpu time spent up to now is 93.3 secs total energy = -163.02357427 Ry Harris-Foulkes estimate = -163.02552141 Ry estimated scf accuracy < 0.00827937 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 2.9 total cpu time spent up to now is 97.0 secs total energy = -163.02423026 Ry Harris-Foulkes estimate = -163.02445402 Ry estimated scf accuracy < 0.00119529 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-06, avg # of iterations = 4.4 total cpu time spent up to now is 102.1 secs total energy = -163.02442623 Ry Harris-Foulkes estimate = -163.02455887 Ry estimated scf accuracy < 0.00031620 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 2.9 total cpu time spent up to now is 106.0 secs total energy = -163.02448114 Ry Harris-Foulkes estimate = -163.02454170 Ry estimated scf accuracy < 0.00014790 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-07, avg # of iterations = 2.2 total cpu time spent up to now is 109.6 secs total energy = -163.02451263 Ry Harris-Foulkes estimate = -163.02451339 Ry estimated scf accuracy < 0.00000233 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 3.9 total cpu time spent up to now is 114.4 secs total energy = -163.02451436 Ry Harris-Foulkes estimate = -163.02451442 Ry estimated scf accuracy < 0.00000077 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 2.1 total cpu time spent up to now is 117.8 secs total energy = -163.02451458 Ry Harris-Foulkes estimate = -163.02451448 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 4.2 total cpu time spent up to now is 123.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1701 PWs) bands (ev): -29.1537 -29.1537 -10.1192 -10.1192 -8.6893 -8.6893 -8.6652 -8.6652 0.9391 0.9391 7.0079 7.0079 7.5256 7.5256 8.5429 8.5429 9.8797 9.8797 10.2245 10.2245 11.8500 11.8500 13.0725 13.0725 13.4176 13.4176 13.4579 13.4579 15.9492 15.9492 16.5395 16.5395 16.5883 16.5883 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 0.0052 0.0052 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1514 ( 1671 PWs) bands (ev): -29.1516 -29.1516 -10.1299 -10.1299 -8.7190 -8.7190 -8.6617 -8.6614 1.0808 1.0808 6.9422 7.0016 7.4909 7.4909 8.5741 8.5741 9.7622 9.7622 10.0354 10.2286 11.4473 11.4473 13.3847 13.3847 13.4879 13.4879 13.5363 13.7106 16.1443 16.1443 16.2453 16.4044 16.5042 16.5042 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 0.0554 0.0554 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 0.3029 ( 1683 PWs) bands (ev): -29.1471 -29.1471 -10.1558 -10.1558 -8.7817 -8.7817 -8.6534 -8.6531 1.4212 1.4212 6.8605 6.9329 7.4261 7.4261 8.4933 8.4933 9.3806 9.3806 9.8020 10.0108 11.0644 11.0644 13.7887 13.7887 14.0404 14.2547 14.2725 14.2725 15.9441 16.0888 16.3041 16.3041 16.4607 16.4607 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 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 0.4543 ( 1653 PWs) bands (ev): -29.1434 -29.1434 -10.1784 -10.1784 -8.8282 -8.8282 -8.6467 -8.6466 1.7237 1.7237 6.8259 6.8578 7.3859 7.3859 8.1904 8.1904 9.0987 9.0987 9.6763 9.7602 11.1181 11.1181 14.3094 14.3094 14.8577 14.9863 15.3113 15.3113 15.7998 15.9066 16.2316 16.2316 16.3808 16.3808 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 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 0.1443-0.0000 ( 1667 PWs) bands (ev): -29.1523 -29.1523 -10.1263 -10.1263 -8.6963 -8.6963 -8.6782 -8.6782 1.1035 1.1035 6.9478 6.9478 7.5353 7.5353 8.6009 8.6009 9.8028 9.8028 10.1046 10.1046 11.9127 11.9127 12.4793 12.4793 13.3362 13.3362 13.8152 13.8152 16.0233 16.0233 16.6735 16.6735 17.0212 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 0.6755 0.6755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1514 ( 1673 PWs) bands (ev): -29.1503 -29.1503 -10.1366 -10.1360 -8.7238 -8.7230 -8.6759 -8.6753 1.2289 1.2297 6.9217 6.9627 7.5106 7.5184 8.6220 8.6319 9.6561 9.6931 9.9656 10.1052 11.5276 11.5723 12.5642 12.6329 13.3658 13.3899 14.0971 14.1062 16.1642 16.2460 16.3408 16.4498 16.6965 16.7314 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 0.1909 0.0385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.3029 ( 1677 PWs) bands (ev): -29.1460 -29.1459 -10.1607 -10.1599 -8.7838 -8.7829 -8.6673 -8.6666 1.5281 1.5291 6.9038 6.9551 7.4769 7.4849 8.4551 8.4620 9.3870 9.4182 9.8761 10.0239 11.2050 11.2156 12.7006 12.7811 13.5625 13.6176 14.8648 14.9081 15.9260 15.9280 16.2788 16.3046 16.8070 16.8395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4543 ( 1671 PWs) bands (ev): -29.1424 -29.1424 -10.1815 -10.1811 -8.8283 -8.8279 -8.6599 -8.6596 1.7901 1.7907 6.9109 6.9327 7.4653 7.4691 8.0847 8.0866 9.2639 9.2719 9.8830 9.9474 11.1559 11.1563 12.9893 13.0373 13.8779 13.8954 15.2315 15.2924 15.8046 15.8175 16.2465 16.2939 16.9125 16.9294 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 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 ( 1676 PWs) bands (ev): -29.1491 -29.1491 -10.1440 -10.1440 -8.7328 -8.7328 -8.6883 -8.6883 1.5291 1.5291 6.6934 6.6934 7.8071 7.8071 8.6990 8.6990 9.5572 9.5572 9.9231 9.9231 11.2708 11.2708 12.2161 12.2161 12.9573 12.9573 14.0440 14.0440 16.5284 16.5284 16.8428 16.8429 16.9444 16.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1514 ( 1679 PWs) bands (ev): -29.1473 -29.1472 -10.1531 -10.1510 -8.7450 -8.7425 -8.6989 -8.6977 1.6113 1.6148 6.7644 6.7743 7.7722 7.8007 8.6864 8.6944 9.4440 9.4676 9.8890 9.9702 11.2141 11.2190 11.9484 12.1111 12.8185 12.8654 14.3664 14.4412 16.2861 16.3392 16.4672 16.5178 16.9234 16.9831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3029 ( 1685 PWs) bands (ev): -29.1432 -29.1432 -10.1731 -10.1704 -8.7913 -8.7878 -8.6975 -8.6957 1.8051 1.8098 6.9362 6.9479 7.7307 7.7740 8.3606 8.3845 9.4243 9.4748 10.0504 10.1109 11.2016 11.2200 11.6222 11.7425 12.6431 12.6651 14.7124 14.8696 15.7769 15.7978 16.3786 16.4428 17.2394 17.2607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.4543 ( 1674 PWs) bands (ev): -29.1398 -29.1398 -10.1896 -10.1884 -8.8297 -8.8282 -8.6899 -8.6891 1.9697 1.9719 7.0863 7.0887 7.7154 7.7544 7.9788 8.0069 9.4398 9.4660 10.4508 10.4651 11.1862 11.2524 11.4006 11.5199 12.5677 12.5729 14.1238 14.1899 16.1714 16.1785 16.5617 16.5827 17.3401 17.3851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1684 PWs) bands (ev): -29.1459 -29.1459 -10.1621 -10.1621 -8.7730 -8.7730 -8.6924 -8.6924 2.0047 2.0047 6.5349 6.5349 8.1999 8.1999 8.6936 8.6936 9.3179 9.3179 9.8304 9.8304 10.0765 10.0765 12.2031 12.2031 12.8084 12.8084 14.1592 14.1592 16.7883 16.7883 16.8881 16.8881 17.2035 17.2035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1514 ( 1684 PWs) bands (ev): -29.1442 -29.1442 -10.1702 -10.1666 -8.7774 -8.7744 -8.7076 -8.7071 2.0370 2.0453 6.6465 6.6569 8.1704 8.1959 8.5975 8.7044 9.2800 9.3641 9.8552 9.9135 10.1068 10.1206 11.9738 12.0049 12.5003 12.5626 14.4074 14.4937 16.2650 16.3347 16.6924 16.7707 17.1643 17.2004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3029 ( 1682 PWs) bands (ev): -29.1404 -29.1403 -10.1862 -10.1816 -8.8041 -8.7981 -8.7209 -8.7180 2.1169 2.1272 6.9152 6.9504 8.1043 8.1140 8.3533 8.4696 9.4519 9.4679 10.1259 10.1501 10.2288 10.2404 11.5922 11.6167 12.0784 12.1551 14.1658 14.3158 16.1008 16.1104 16.7857 16.8264 17.5379 17.5819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.4543 ( 1681 PWs) bands (ev): -29.1373 -29.1373 -10.1988 -10.1967 -8.8336 -8.8309 -8.7163 -8.7150 2.1837 2.1883 7.1900 7.2330 7.8809 7.9331 8.2610 8.2811 9.5432 9.5513 10.1649 10.1861 10.8729 10.8767 11.3547 11.3680 11.7474 11.8129 13.3208 13.4161 16.6021 16.6039 16.9516 16.9624 17.7145 17.7586 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 0.8658 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1690 PWs) bands (ev): -29.1446 -29.1446 -10.1697 -10.1697 -8.7893 -8.7893 -8.6939 -8.6939 2.2193 2.2193 6.5472 6.5472 8.3153 8.3153 8.6610 8.6610 9.2019 9.2019 9.6278 9.6278 9.8505 9.8505 11.8469 11.8469 13.0865 13.0865 14.2450 14.2450 16.8252 16.8252 17.0444 17.0444 17.0983 17.0984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1514 ( 1694 PWs) bands (ev): -29.1430 -29.1429 -10.1775 -10.1732 -8.7918 -8.7888 -8.7095 -8.7094 2.2291 2.2401 6.6456 6.6676 8.3108 8.3188 8.5681 8.7361 9.2340 9.3285 9.6121 9.6371 9.8902 9.9406 11.5858 11.6462 12.7542 12.8625 14.3225 14.3998 16.2518 16.2977 16.8945 16.9599 17.2141 17.2864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3029 ( 1686 PWs) bands (ev): -29.1393 -29.1392 -10.1919 -10.1865 -8.8114 -8.8046 -8.7279 -8.7249 2.2594 2.2728 6.8945 6.9676 8.1511 8.2963 8.4992 8.6240 9.3962 9.5422 9.6893 9.7090 10.2242 10.3068 11.1021 11.1874 12.3011 12.4506 13.8762 14.0303 16.2593 16.2613 17.0157 17.0496 17.5201 17.5590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4543 ( 1670 PWs) bands (ev): -29.1362 -29.1361 -10.2029 -10.2004 -8.8364 -8.8331 -8.7257 -8.7242 2.2855 2.2913 7.2009 7.2993 7.8624 8.0272 8.5133 8.5283 9.5442 9.6202 9.8333 9.8359 10.7608 10.7799 10.9294 10.9508 12.0429 12.1770 12.9866 13.1335 16.7989 16.8045 17.1501 17.1603 17.8109 17.8468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1672 PWs) bands (ev): -29.1500 -29.1500 -10.1388 -10.1387 -8.7199 -8.7189 -8.6884 -8.6883 1.3969 1.4010 6.7634 6.7807 7.6822 7.7321 8.6500 8.7074 9.5799 9.6518 9.8970 10.0842 11.5974 11.8170 12.0710 12.1487 12.5552 13.1022 14.1479 14.3297 16.2747 16.3411 16.6814 16.7094 16.8412 16.8645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1514 ( 1684 PWs) bands (ev): -29.1482 -29.1482 -10.1481 -10.1466 -8.7356 -8.7343 -8.6959 -8.6937 1.4931 1.4988 6.8199 6.8305 7.6748 7.7026 8.6425 8.7265 9.4288 9.6059 9.8574 10.0489 11.3548 11.6109 11.9754 12.1251 12.6048 13.1581 14.4418 14.6260 15.9825 16.2492 16.5090 16.5550 16.7324 16.8463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3029 ( 1674 PWs) bands (ev): -29.1440 -29.1439 -10.1693 -10.1672 -8.7878 -8.7859 -8.6905 -8.6874 1.7186 1.7271 6.9142 6.9690 7.6305 7.6923 8.3760 8.4259 9.3621 9.5025 9.9647 10.1075 11.2611 11.4406 11.6588 11.9300 12.6862 13.2299 14.8828 15.0442 15.5903 15.7205 16.3573 16.4424 16.9903 17.1116 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.4543 ( 1675 PWs) bands (ev): -29.1406 -29.1406 -10.1876 -10.1857 -8.8288 -8.8278 -8.6832 -8.6796 1.9108 1.9214 6.9807 7.0905 7.5864 7.7142 8.0061 8.0190 9.3832 9.4062 10.2880 10.3306 11.2156 11.2383 11.6027 11.9377 12.7688 13.2562 14.3859 14.4713 15.9071 16.0301 16.4289 16.5186 17.2007 17.2524 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 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1679 PWs) bands (ev): -29.1469 -29.1468 -10.1565 -10.1563 -8.7579 -8.7559 -8.6963 -8.6961 1.8460 1.8583 6.5941 6.6008 8.0480 8.1278 8.5967 8.8121 9.2613 9.4209 9.8764 9.9997 10.3597 10.5418 11.8596 12.4351 12.5529 12.6572 14.4038 14.5607 16.0903 16.1824 16.5722 16.6783 17.1908 17.2063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1514 ( 1673 PWs) bands (ev): -29.1451 -29.1450 -10.1646 -10.1620 -8.7622 -8.7595 -8.7125 -8.7092 1.8976 1.9137 6.6933 6.7076 8.0513 8.1004 8.5458 8.7719 9.1955 9.4983 9.8613 9.9898 10.3227 10.5601 11.7987 12.2159 12.3826 12.4832 14.7045 14.9006 15.8022 16.0228 16.5838 16.6557 17.0667 17.1549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3029 ( 1678 PWs) bands (ev): -29.1412 -29.1411 -10.1822 -10.1781 -8.7960 -8.7923 -8.7201 -8.7135 2.0159 2.0389 6.8976 6.9622 8.0211 8.0687 8.2811 8.4297 9.3205 9.5741 10.0770 10.2300 10.2817 10.6052 11.6712 11.8488 12.0263 12.3167 14.3840 14.6075 16.0094 16.0936 16.5782 16.6585 17.2730 17.3888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.4543 ( 1675 PWs) bands (ev): -29.1380 -29.1380 -10.1972 -10.1929 -8.8303 -8.8284 -8.7146 -8.7061 2.1132 2.1413 7.0525 7.1725 7.9064 7.9378 8.0551 8.2857 9.3984 9.5201 10.2157 10.6142 10.7619 10.8393 11.5135 11.5543 11.7437 12.1933 13.5555 13.6752 16.3124 16.4431 16.8141 16.8698 17.5723 17.6075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1691 PWs) bands (ev): -29.1447 -29.1445 -10.1692 -10.1689 -8.7844 -8.7819 -8.7011 -8.7006 2.1902 2.2106 6.6413 6.6498 8.3049 8.3578 8.5269 8.8037 9.0931 9.2859 9.3727 9.6590 9.9414 9.9813 11.3371 11.8841 13.0740 13.1618 14.5239 14.6677 16.0159 16.1140 16.3821 16.3843 17.0142 17.0723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1514 ( 1688 PWs) bands (ev): -29.1430 -29.1429 -10.1765 -10.1730 -8.7850 -8.7814 -8.7182 -8.7163 2.2093 2.2355 6.7251 6.7471 8.2896 8.3298 8.5209 8.7943 9.1602 9.3253 9.4711 9.7027 9.9433 10.0081 11.2076 11.7309 12.7381 12.9145 14.4695 14.6040 16.0725 16.2387 16.5624 16.6085 17.3913 17.4526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3029 ( 1680 PWs) bands (ev): -29.1392 -29.1391 -10.1917 -10.1860 -8.8048 -8.7994 -8.7367 -8.7292 2.2525 2.2888 6.9084 6.9617 8.1365 8.2315 8.5211 8.7016 9.3200 9.4425 9.6771 9.8038 10.1812 10.3251 10.9503 11.4182 12.2566 12.4506 13.9469 14.1105 16.3887 16.4628 16.9471 16.9918 17.4454 17.5445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.4543 ( 1673 PWs) bands (ev): -29.1362 -29.1362 -10.2045 -10.1984 -8.8325 -8.8300 -8.7347 -8.7235 2.2864 2.3297 7.0827 7.1368 7.9379 8.0171 8.5759 8.6349 9.3853 9.5654 9.7423 9.9224 10.6797 10.9057 10.9519 11.2093 11.9892 12.1276 13.1095 13.2372 16.7398 16.8399 17.2693 17.3027 17.7325 17.7624 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1698 PWs) bands (ev): -29.1447 -29.1445 -10.1687 -10.1682 -8.7776 -8.7738 -8.7092 -8.7089 2.1676 2.1961 6.7441 6.7527 8.3144 8.3405 8.5516 8.8347 9.0488 9.2466 9.3334 9.6003 9.9964 10.0214 11.1102 11.7263 13.0960 13.2468 15.0178 15.1192 15.5633 15.6838 15.7855 15.8611 17.0145 17.0647 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 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1514 ( 1688 PWs) bands (ev): -29.1430 -29.1429 -10.1755 -10.1730 -8.7764 -8.7711 -8.7295 -8.7255 2.1929 2.2279 6.8060 6.8308 8.3034 8.3220 8.5070 8.8069 9.1140 9.2391 9.5079 9.6694 9.8949 10.0917 11.0631 11.6801 12.7064 12.9296 14.7161 14.9165 15.7189 15.9039 16.3306 16.4215 17.3094 17.3908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3029 ( 1681 PWs) bands (ev): -29.1392 -29.1392 -10.1915 -10.1856 -8.7962 -8.7934 -8.7467 -8.7351 2.2505 2.3001 6.9099 6.9561 8.1879 8.2042 8.5028 8.7509 9.2292 9.3216 9.7608 9.7910 10.0980 10.3608 10.9703 11.5774 12.1927 12.4178 14.0056 14.2143 16.5622 16.7238 16.7990 16.8259 17.3785 17.4956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.4543 ( 1680 PWs) bands (ev): -29.1362 -29.1362 -10.2054 -10.1971 -8.8283 -8.8267 -8.7418 -8.7252 2.2973 2.3589 6.9532 7.0048 8.0345 8.0509 8.6189 8.7201 9.2151 9.4633 9.7168 9.9326 10.7650 10.9085 10.9509 11.5045 11.9472 12.0824 13.1958 13.3427 16.7328 16.8705 17.3017 17.3810 17.6657 17.6905 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 0.5630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1694 PWs) bands (ev): -29.1438 -29.1436 -10.1736 -10.1730 -8.7849 -8.7802 -8.7154 -8.7152 2.2990 2.3354 7.0122 7.0369 8.1823 8.2474 8.3864 8.7623 8.9100 9.0592 9.2665 9.4651 9.8724 10.0443 10.8455 11.3891 13.5944 13.7762 14.9041 14.9920 15.3053 15.3979 16.0025 16.0106 16.4176 16.5033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1514 ( 1697 PWs) bands (ev): -29.1422 -29.1420 -10.1798 -10.1776 -8.7814 -8.7743 -8.7359 -8.7351 2.3168 2.3611 6.9998 7.0241 8.1850 8.2697 8.4729 8.8218 8.9643 9.1209 9.3208 9.5990 9.8391 10.0841 10.7702 11.3184 13.0689 13.3256 14.3776 14.4851 16.0692 16.1277 16.3270 16.3541 16.9333 17.0549 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 0.8197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3029 ( 1687 PWs) bands (ev): -29.1385 -29.1383 -10.1954 -10.1886 -8.7939 -8.7916 -8.7599 -8.7465 2.3572 2.4199 6.9361 6.9563 8.1545 8.2284 8.6740 8.8599 9.1878 9.2764 9.4692 9.7856 10.1232 10.3705 10.5995 11.1549 12.3614 12.6305 13.8612 13.9567 16.8182 16.8659 16.9515 16.9993 17.5435 17.6569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.4543 ( 1677 PWs) bands (ev): -29.1354 -29.1354 -10.2089 -10.1989 -8.8265 -8.8248 -8.7542 -8.7341 2.3898 2.4681 6.8683 6.8775 8.1050 8.1339 8.7095 9.0065 9.1578 9.4552 9.6998 9.9277 10.4167 10.7457 10.9394 11.0400 12.0613 12.2526 13.2079 13.2829 17.1161 17.2315 17.5318 17.5635 17.7776 17.8352 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 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3462 ev ! total energy = -163.02451468 Ry Harris-Foulkes estimate = -163.02451459 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.02748235 Ry hartree contribution = 18.73790246 Ry xc contribution = -46.21106134 Ry ewald contribution = -134.52379254 Ry smearing contrib. (-TS) = -0.00008090 Ry convergence has been achieved in 10 iterations Writing output data file YPPt.save init_run : 4.77s CPU 28.68s WALL ( 1 calls) electrons : 46.25s CPU 49.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.51s CPU 3.38s WALL ( 1 calls) potinit : 0.59s CPU 2.85s WALL ( 1 calls) Called by electrons: c_bands : 36.88s CPU 37.45s WALL ( 11 calls) sum_band : 6.09s CPU 6.44s WALL ( 11 calls) v_of_rho : 0.27s CPU 1.79s WALL ( 11 calls) v_h : 0.01s CPU 0.03s WALL ( 11 calls) v_xc : 0.26s CPU 1.15s WALL ( 11 calls) newd : 2.39s CPU 3.14s WALL ( 11 calls) mix_rho : 0.49s CPU 1.50s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.13s WALL ( 920 calls) cegterg : 35.00s CPU 35.24s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.90s WALL ( 440 calls) addusdens : 1.00s CPU 1.03s WALL ( 11 calls) Called by *egterg: h_psi : 18.58s CPU 19.84s WALL ( 1752 calls) s_psi : 2.61s CPU 2.81s WALL ( 1752 calls) g_psi : 0.01s CPU 0.03s WALL ( 1272 calls) cdiaghg : 8.92s CPU 9.68s WALL ( 1672 calls) cegterg:over : 2.58s CPU 2.13s WALL ( 1272 calls) cegterg:upda : 0.07s CPU 0.30s WALL ( 1272 calls) cegterg:last : 0.04s CPU 0.13s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 14.03s CPU 14.64s WALL ( 1752 calls) h_psi:vnl : 4.53s CPU 5.16s WALL ( 1752 calls) add_vuspsi : 1.29s CPU 1.90s WALL ( 1752 calls) General routines calbec : 4.33s CPU 3.98s WALL ( 2192 calls) fft : 0.85s CPU 1.82s WALL ( 335 calls) ffts : 0.15s CPU 0.29s WALL ( 88 calls) fftw : 15.55s CPU 15.74s WALL ( 193460 calls) interpolate : 0.35s CPU 0.49s WALL ( 88 calls) Parallel routines fft_scatter : 13.72s CPU 13.47s WALL ( 193883 calls) PWSCF : 0m58.84s CPU 2m 8.64s WALL This run was terminated on: 22:26:20 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=