Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:57 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 23 7 1968 453 75 Max 63 24 8 1973 465 79 Sum 2245 847 253 70913 16529 2733 bravais-lattice index = 14 lattice parameter (alat) = 8.7069 a.u. unit-cell volume = 466.7451 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.706927 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/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: /users/gautes/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 Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 1.00) Y 11.00 88.90590 Y( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 70913 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 16529 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 116, 34) NL pseudopotentials 0.09 Mb ( 58, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1969) G-vector shells 0.00 Mb ( 485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 116, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 25.99517, renormalised to 26.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 6.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 2.7 total cpu time spent up to now is 12.0 secs total energy = -168.81048873 Ry Harris-Foulkes estimate = -168.88186273 Ry estimated scf accuracy < 0.13046413 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 3.6 total cpu time spent up to now is 16.3 secs total energy = -168.79971893 Ry Harris-Foulkes estimate = -168.91025095 Ry estimated scf accuracy < 0.24492625 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 2.2 total cpu time spent up to now is 19.8 secs total energy = -168.85066908 Ry Harris-Foulkes estimate = -168.85462427 Ry estimated scf accuracy < 0.01065518 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-05, avg # of iterations = 5.2 total cpu time spent up to now is 24.9 secs total energy = -168.85412575 Ry Harris-Foulkes estimate = -168.85486031 Ry estimated scf accuracy < 0.00142694 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 3.4 total cpu time spent up to now is 28.9 secs total energy = -168.85439494 Ry Harris-Foulkes estimate = -168.85441414 Ry estimated scf accuracy < 0.00004720 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 4.6 total cpu time spent up to now is 35.1 secs total energy = -168.85441844 Ry Harris-Foulkes estimate = -168.85442160 Ry estimated scf accuracy < 0.00000719 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 2.8 total cpu time spent up to now is 38.8 secs total energy = -168.85442029 Ry Harris-Foulkes estimate = -168.85442049 Ry estimated scf accuracy < 0.00000062 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 2.9 total cpu time spent up to now is 42.5 secs total energy = -168.85442043 Ry Harris-Foulkes estimate = -168.85442044 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-11, avg # of iterations = 4.0 total cpu time spent up to now is 47.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -30.6305 -30.6305 -11.7029 -11.7029 -10.2818 -10.2818 -10.2818 -10.2818 0.6089 0.6089 6.8363 6.8363 6.8363 6.8363 7.3333 7.3333 8.0600 8.0600 8.0600 8.0600 11.1820 11.1820 11.8970 11.8970 11.8970 11.8970 12.1573 12.1573 13.2942 13.2942 13.4197 13.4197 13.4197 13.4197 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2055 PWs) bands (ev): -30.6298 -30.6298 -11.7056 -11.7056 -10.2915 -10.2915 -10.2813 -10.2812 0.8001 0.8001 6.6654 6.7386 6.7386 6.9163 7.1988 7.1988 7.9281 8.0810 8.0810 8.3484 10.1752 10.1752 11.1984 11.1984 11.5213 11.6225 12.5368 12.5368 13.4657 13.5708 13.5708 13.7694 14.6537 14.6538 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 0.0000 0.3499 ( 2072 PWs) bands (ev): -30.6284 -30.6284 -11.7115 -11.7115 -10.3126 -10.3126 -10.2802 -10.2800 1.2770 1.2770 6.3961 6.3961 6.5658 6.8344 7.0334 7.0334 7.9267 7.9267 8.0232 8.5363 9.0238 9.0238 10.8566 10.8566 10.9623 11.1651 12.6792 12.6792 13.9764 14.0369 14.0369 14.2223 15.7832 15.7832 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 0.0000 0.5249 ( 2066 PWs) bands (ev): -30.6272 -30.6272 -11.7161 -11.7161 -10.3287 -10.3287 -10.2792 -10.2791 1.7323 1.7323 5.9354 5.9354 6.5913 6.7028 7.0852 7.0852 7.5425 7.5425 8.2220 8.4524 8.6540 8.6540 10.7305 10.7343 10.7343 10.8361 12.8648 12.8648 14.5640 14.5640 14.6562 14.7726 14.8169 14.8169 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 0.1650-0.0583 ( 2055 PWs) bands (ev): -30.6298 -30.6298 -11.7056 -11.7056 -10.2915 -10.2915 -10.2813 -10.2812 0.8001 0.8001 6.6654 6.7386 6.7386 6.9163 7.1988 7.1988 7.9281 8.0810 8.0810 8.3484 10.1752 10.1752 11.1984 11.1984 11.5213 11.6225 12.5368 12.5368 13.4657 13.5708 13.5708 13.7694 14.6537 14.6538 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 0.1650 0.1166 ( 2045 PWs) bands (ev): -30.6295 -30.6295 -11.7065 -11.7065 -10.2913 -10.2913 -10.2845 -10.2845 0.8566 0.8566 6.4849 6.4849 6.9372 6.9372 7.2672 7.2672 8.0012 8.0012 8.2423 8.2423 10.3194 10.3194 10.8845 10.8845 11.1184 11.1184 12.6090 12.6090 13.5795 13.5795 14.3686 14.3686 14.4721 14.4721 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 0.1650 0.2916 ( 2055 PWs) bands (ev): -30.6284 -30.6283 -11.7123 -11.7101 -10.3082 -10.3061 -10.2852 -10.2845 1.2130 1.2199 6.1960 6.2209 6.8030 6.9987 7.2007 7.2130 8.0109 8.0393 8.0583 8.4679 9.3611 9.3776 10.5081 10.5927 10.6386 10.7870 12.9700 12.9766 13.6461 13.7009 14.2929 14.3774 15.4375 15.4462 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 0.1650 0.4666 ( 2064 PWs) bands (ev): -30.6273 -30.6270 -11.7186 -11.7138 -10.3256 -10.3216 -10.2853 -10.2844 1.6438 1.6630 5.9968 6.0593 6.6434 6.8290 7.0994 7.1965 7.6228 7.7462 8.2473 8.5142 8.7231 8.8128 10.2783 10.3888 10.5272 10.5709 13.0337 13.1460 14.4177 14.4195 14.5983 14.6751 15.0767 15.1169 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 0.1650-0.5832 ( 2068 PWs) bands (ev): -30.6270 -30.6266 -11.7207 -11.7147 -10.3309 -10.3262 -10.2852 -10.2846 1.7971 1.8236 5.9383 6.0187 6.6489 6.6690 7.1033 7.1505 7.4294 7.5869 8.4005 8.4776 8.5706 8.7182 10.1838 10.1930 10.5768 10.6414 13.2521 13.3208 14.2171 14.3753 14.7288 14.7899 15.2269 15.2816 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 0.1650-0.4082 ( 2072 PWs) bands (ev): -30.6277 -30.6274 -11.7171 -11.7122 -10.3210 -10.3173 -10.2844 -10.2843 1.5194 1.5381 6.1466 6.1753 6.5690 6.7834 7.0960 7.1596 7.7118 7.8147 8.2281 8.5899 8.8493 8.9569 10.0591 10.1162 10.7975 10.9292 13.3341 13.3807 14.0837 14.1996 14.5827 14.6642 15.1139 15.1468 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 0.1650-0.2333 ( 2063 PWs) bands (ev): -30.6290 -30.6288 -11.7104 -11.7082 -10.3034 -10.3018 -10.2829 -10.2828 1.0758 1.0825 6.4354 6.5123 6.6096 6.8750 7.1320 7.2406 7.9374 8.0330 8.1070 8.4907 9.5664 9.6531 10.2993 10.3724 11.2266 11.3551 13.2098 13.2715 13.4462 13.6738 14.0294 14.1696 14.6291 14.6507 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 0.3299-0.1166 ( 2072 PWs) bands (ev): -30.6284 -30.6284 -11.7115 -11.7115 -10.3126 -10.3126 -10.2802 -10.2800 1.2770 1.2770 6.3961 6.3961 6.5658 6.8344 7.0334 7.0334 7.9267 7.9267 8.0232 8.5363 9.0238 9.0238 10.8566 10.8566 10.9623 11.1651 12.6792 12.6792 13.9764 14.0369 14.0369 14.2223 15.7832 15.7832 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 0.3299 0.0583 ( 2055 PWs) bands (ev): -30.6284 -30.6283 -11.7123 -11.7101 -10.3082 -10.3061 -10.2852 -10.2845 1.2130 1.2199 6.1960 6.2209 6.8030 6.9987 7.2007 7.2130 8.0109 8.0393 8.0583 8.4679 9.3611 9.3776 10.5081 10.5927 10.6386 10.7870 12.9700 12.9766 13.6461 13.7009 14.2929 14.3774 15.4373 15.4461 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 0.3299 0.2333 ( 2056 PWs) bands (ev): -30.6276 -30.6276 -11.7142 -11.7142 -10.3113 -10.3113 -10.2906 -10.2906 1.3859 1.3859 5.9604 5.9604 7.0255 7.0255 7.3801 7.3801 8.0592 8.0592 8.2707 8.2707 9.3725 9.3726 10.2466 10.2466 10.3149 10.3149 12.4299 12.4299 14.1147 14.1147 14.1974 14.1974 15.6380 15.6382 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 0.3299 0.4082 ( 2070 PWs) bands (ev): -30.6268 -30.6264 -11.7204 -11.7157 -10.3240 -10.3182 -10.2949 -10.2922 1.6437 1.6614 5.9687 6.0176 6.8539 7.0857 7.2642 7.4414 7.7159 7.9953 8.3757 8.4022 8.9181 8.9544 9.7600 10.0002 10.1777 10.1858 12.6151 12.7099 14.2323 14.2393 14.6355 14.7567 15.2999 15.3933 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 0.3299-0.6415 ( 2074 PWs) bands (ev): -30.6264 -30.6259 -11.7240 -11.7155 -10.3297 -10.3195 -10.2984 -10.2939 1.8034 1.8383 6.1651 6.2901 6.6709 6.8105 7.1347 7.3570 7.3910 7.7135 8.4766 8.6295 8.7131 8.8017 9.4007 9.6048 10.2115 10.3135 12.9064 13.1073 14.4783 14.5765 14.8432 14.8500 15.3672 15.4474 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 0.3299-0.4666 ( 2059 PWs) bands (ev): -30.6268 -30.6262 -11.7226 -11.7139 -10.3274 -10.3187 -10.2943 -10.2915 1.7543 1.7906 6.1311 6.2396 6.6424 6.7035 7.0911 7.1327 7.4694 7.7426 8.4933 8.6834 8.6845 9.0294 9.4006 9.4788 10.4318 10.5741 13.4547 13.6379 14.3655 14.4787 14.6159 14.6559 15.2075 15.2201 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 0.3299-0.2916 ( 2072 PWs) bands (ev): -30.6277 -30.6274 -11.7171 -11.7122 -10.3210 -10.3173 -10.2844 -10.2843 1.5194 1.5381 6.1466 6.1753 6.5690 6.7834 7.0960 7.1596 7.7118 7.8147 8.2281 8.5899 8.8493 8.9569 10.0591 10.1162 10.7975 10.9292 13.3341 13.3807 14.0837 14.1996 14.5827 14.6642 15.1139 15.1468 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 0.4949-0.1750 ( 2066 PWs) bands (ev): -30.6272 -30.6272 -11.7161 -11.7161 -10.3287 -10.3287 -10.2792 -10.2791 1.7323 1.7323 5.9354 5.9354 6.5913 6.7028 7.0852 7.0852 7.5425 7.5425 8.2220 8.4524 8.6540 8.6540 10.7305 10.7343 10.7343 10.8361 12.8648 12.8648 14.5640 14.5640 14.6562 14.7726 14.8169 14.8169 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 0.4949-0.0000 ( 2064 PWs) bands (ev): -30.6273 -30.6270 -11.7186 -11.7138 -10.3256 -10.3216 -10.2853 -10.2844 1.6438 1.6630 5.9968 6.0593 6.6434 6.8290 7.0994 7.1965 7.6228 7.7462 8.2473 8.5142 8.7231 8.8128 10.2783 10.3888 10.5272 10.5709 13.0337 13.1460 14.4177 14.4195 14.5983 14.6751 15.0767 15.1169 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 0.4949 0.1750 ( 2070 PWs) bands (ev): -30.6268 -30.6264 -11.7204 -11.7157 -10.3240 -10.3182 -10.2949 -10.2922 1.6437 1.6614 5.9687 6.0176 6.8539 7.0857 7.2642 7.4414 7.7159 7.9953 8.3757 8.4022 8.9181 8.9544 9.7600 10.0002 10.1777 10.1858 12.6151 12.7099 14.2323 14.2393 14.6355 14.7567 15.2999 15.3933 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 0.4949 0.3499 ( 2072 PWs) bands (ev): -30.6260 -30.6260 -11.7203 -11.7203 -10.3260 -10.3260 -10.2956 -10.2956 1.7144 1.7144 6.0860 6.0860 7.0548 7.0548 7.4268 7.4268 7.9246 7.9246 8.2834 8.2834 8.8044 8.8044 9.9398 9.9398 10.0475 10.0475 12.3604 12.3604 13.8606 13.8606 14.4757 14.4757 15.3932 15.3932 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 0.4949-0.6999 ( 2075 PWs) bands (ev): -30.6260 -30.6256 -11.7239 -11.7181 -10.3300 -10.3221 -10.3003 -10.2961 1.7697 1.7915 6.2048 6.2811 6.8740 7.0961 7.2667 7.5087 7.5185 7.8727 8.3400 8.4901 8.7324 8.7639 9.4573 9.7760 10.0006 10.0848 12.4806 12.5946 14.1611 14.1616 14.9235 14.9278 15.0870 15.2368 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 0.4949-0.5249 ( 2074 PWs) bands (ev): -30.6264 -30.6259 -11.7240 -11.7155 -10.3297 -10.3195 -10.2984 -10.2939 1.8034 1.8383 6.1651 6.2901 6.6709 6.8105 7.1347 7.3570 7.3910 7.7135 8.4766 8.6295 8.7131 8.8017 9.4007 9.6048 10.2115 10.3135 12.9064 13.1073 14.4783 14.5765 14.8432 14.8500 15.3671 15.4455 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 0.4949-0.3499 ( 2068 PWs) bands (ev): -30.6270 -30.6266 -11.7207 -11.7147 -10.3309 -10.3262 -10.2852 -10.2846 1.7971 1.8236 5.9383 6.0188 6.6489 6.6690 7.1033 7.1505 7.4294 7.5869 8.4005 8.4776 8.5706 8.7182 10.1838 10.1930 10.5768 10.6414 13.2521 13.3208 14.2171 14.3753 14.7288 14.7899 15.2269 15.2816 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 = 0.1429 0.2474-0.1750 ( 2055 PWs) bands (ev): -30.6284 -30.6283 -11.7123 -11.7101 -10.3082 -10.3061 -10.2852 -10.2845 1.2130 1.2199 6.1960 6.2209 6.8030 6.9987 7.2007 7.2130 8.0109 8.0393 8.0583 8.4679 9.3611 9.3776 10.5081 10.5927 10.6386 10.7870 12.9700 12.9766 13.6461 13.7009 14.2929 14.3774 15.4375 15.4461 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 = 0.1429 0.2474-0.0000 ( 2063 PWs) bands (ev): -30.6290 -30.6288 -11.7104 -11.7082 -10.3034 -10.3018 -10.2829 -10.2828 1.0758 1.0825 6.4354 6.5123 6.6096 6.8750 7.1320 7.2406 7.9374 8.0330 8.1070 8.4907 9.5664 9.6531 10.2993 10.3724 11.2266 11.3551 13.2098 13.2715 13.4462 13.6738 14.0294 14.1696 14.6291 14.6507 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 = 0.1429 0.2474 0.3499 ( 2064 PWs) bands (ev): -30.6275 -30.6271 -11.7181 -11.7128 -10.3194 -10.3144 -10.2898 -10.2890 1.5225 1.5421 6.0240 6.0694 6.7221 6.9907 7.2098 7.2574 7.7634 7.9640 8.2597 8.5339 9.0344 9.1508 9.7662 9.8149 10.5214 10.6559 13.1224 13.2377 14.0411 14.1518 14.5813 14.6851 15.3202 15.4694 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 = 0.1429 0.2474-0.6999 ( 2072 PWs) bands (ev): -30.6267 -30.6262 -11.7228 -11.7146 -10.3283 -10.3201 -10.2936 -10.2928 1.7735 1.8074 6.0927 6.1897 6.5900 6.8829 7.0432 7.2820 7.5147 7.7618 8.4206 8.5360 8.7113 8.8703 9.5354 9.6596 10.3153 10.4809 13.3337 13.4981 14.0510 14.2005 14.6741 14.8035 15.3746 15.4628 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 = 0.1429 0.4124-0.2333 ( 2064 PWs) bands (ev): -30.6273 -30.6270 -11.7186 -11.7138 -10.3256 -10.3216 -10.2853 -10.2844 1.6438 1.6630 5.9968 6.0593 6.6434 6.8290 7.0994 7.1965 7.6228 7.7462 8.2473 8.5142 8.7231 8.8128 10.2783 10.3888 10.5272 10.5709 13.0337 13.1460 14.4177 14.4195 14.5983 14.6751 15.0767 15.1169 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 = 0.1429 0.4124-0.0583 ( 2072 PWs) bands (ev): -30.6277 -30.6274 -11.7171 -11.7122 -10.3210 -10.3173 -10.2844 -10.2843 1.5194 1.5381 6.1466 6.1753 6.5690 6.7834 7.0960 7.1596 7.7118 7.8147 8.2281 8.5899 8.8493 8.9569 10.0591 10.1162 10.7975 10.9292 13.3341 13.3807 14.0837 14.1996 14.5827 14.6642 15.1139 15.1468 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 = 0.1429 0.4124 0.1166 ( 2064 PWs) bands (ev): -30.6275 -30.6271 -11.7181 -11.7128 -10.3194 -10.3144 -10.2898 -10.2890 1.5225 1.5421 6.0240 6.0694 6.7221 6.9907 7.2098 7.2574 7.7634 7.9640 8.2597 8.5339 9.0344 9.1508 9.7662 9.8149 10.5214 10.6559 13.1224 13.2377 14.0411 14.1518 14.5813 14.6851 15.3203 15.4698 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 = 0.1429 0.4124 0.2916 ( 2070 PWs) bands (ev): -30.6268 -30.6264 -11.7204 -11.7157 -10.3240 -10.3182 -10.2949 -10.2922 1.6437 1.6614 5.9687 6.0176 6.8539 7.0857 7.2642 7.4414 7.7159 7.9953 8.3757 8.4022 8.9181 8.9544 9.7600 10.0002 10.1777 10.1858 12.6151 12.7099 14.2323 14.2393 14.6355 14.7567 15.2999 15.3933 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 = 0.1429 0.4124-0.7582 ( 2087 PWs) bands (ev): -30.6263 -30.6258 -11.7239 -11.7165 -10.3283 -10.3187 -10.3004 -10.2970 1.7664 1.7947 6.1613 6.2453 6.7277 7.1374 7.2054 7.2850 7.6669 8.0717 8.2477 8.5699 8.6793 8.8516 9.3489 9.4328 10.0916 10.2799 12.7898 12.9120 14.1549 14.1838 14.6257 14.8055 15.2686 15.3501 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 = 0.1429 0.4124-0.5832 ( 2078 PWs) bands (ev): -30.6262 -30.6256 -11.7253 -11.7156 -10.3287 -10.3152 -10.3036 -10.2994 1.8170 1.8548 6.3430 6.4748 6.5065 6.9081 7.0327 7.3123 7.7046 7.7562 8.4708 8.5720 8.7856 8.8704 8.9684 9.1660 10.1427 10.3525 13.2232 13.4192 14.0289 14.1539 14.5424 14.5771 15.0252 15.0580 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 = 0.1429 0.4124-0.4082 ( 2072 PWs) bands (ev): -30.6267 -30.6262 -11.7228 -11.7146 -10.3283 -10.3201 -10.2936 -10.2928 1.7735 1.8074 6.0927 6.1897 6.5900 6.8829 7.0432 7.2820 7.5147 7.7618 8.4206 8.5360 8.7113 8.8703 9.5354 9.6596 10.3153 10.4809 13.3337 13.4981 14.0510 14.2005 14.6741 14.8035 15.3748 15.4630 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 = 0.1429-0.5774 0.1166 ( 2068 PWs) bands (ev): -30.6270 -30.6266 -11.7207 -11.7147 -10.3309 -10.3262 -10.2852 -10.2846 1.7971 1.8236 5.9383 6.0188 6.6489 6.6690 7.1033 7.1505 7.4294 7.5869 8.4005 8.4776 8.5706 8.7182 10.1838 10.1930 10.5768 10.6414 13.2521 13.3208 14.2171 14.3753 14.7288 14.7899 15.2269 15.2816 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 = 0.1429-0.5774 0.4666 ( 2072 PWs) bands (ev): -30.6267 -30.6262 -11.7228 -11.7146 -10.3283 -10.3201 -10.2936 -10.2928 1.7735 1.8074 6.0927 6.1897 6.5900 6.8829 7.0432 7.2820 7.5147 7.7618 8.4206 8.5360 8.7113 8.8703 9.5354 9.6596 10.3153 10.4809 13.3337 13.4981 14.0510 14.2005 14.6741 14.8035 15.3747 15.4638 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 = 0.1429-0.5774 0.6415 ( 2087 PWs) bands (ev): -30.6263 -30.6258 -11.7239 -11.7165 -10.3283 -10.3187 -10.3004 -10.2970 1.7664 1.7947 6.1613 6.2454 6.7277 7.1374 7.2054 7.2850 7.6669 8.0717 8.2477 8.5699 8.6793 8.8516 9.3489 9.4328 10.0916 10.2799 12.7898 12.9120 14.1549 14.1838 14.6257 14.8055 15.2684 15.3498 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 = 0.1429-0.5774-0.4082 ( 2075 PWs) bands (ev): -30.6260 -30.6256 -11.7239 -11.7181 -10.3300 -10.3221 -10.3003 -10.2961 1.7697 1.7915 6.2048 6.2811 6.8740 7.0961 7.2667 7.5087 7.5185 7.8727 8.3400 8.4901 8.7324 8.7639 9.4573 9.7760 10.0006 10.0848 12.4806 12.5946 14.1611 14.1616 14.9235 14.9278 15.0870 15.2362 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 = 0.2857-0.6598 0.0583 ( 2074 PWs) bands (ev): -30.6264 -30.6259 -11.7240 -11.7155 -10.3297 -10.3195 -10.2984 -10.2939 1.8034 1.8383 6.1651 6.2901 6.6709 6.8105 7.1347 7.3570 7.3910 7.7135 8.4766 8.6295 8.7131 8.8017 9.4007 9.6048 10.2115 10.3135 12.9064 13.1073 14.4783 14.5765 14.8432 14.8500 15.3671 15.4455 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 = 0.2857-0.6598 0.2333 ( 2072 PWs) bands (ev): -30.6267 -30.6262 -11.7228 -11.7146 -10.3283 -10.3201 -10.2936 -10.2928 1.7735 1.8074 6.0927 6.1897 6.5900 6.8829 7.0432 7.2820 7.5147 7.7618 8.4206 8.5360 8.7113 8.8703 9.5354 9.6596 10.3153 10.4809 13.3337 13.4981 14.0510 14.2005 14.6741 14.8035 15.3747 15.4627 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 = 0.2857-0.6598 0.4082 ( 2059 PWs) bands (ev): -30.6268 -30.6262 -11.7226 -11.7139 -10.3274 -10.3187 -10.2943 -10.2915 1.7543 1.7906 6.1311 6.2396 6.6424 6.7035 7.0911 7.1327 7.4694 7.7426 8.4933 8.6834 8.6845 9.0294 9.4006 9.4788 10.4318 10.5741 13.4547 13.6379 14.3655 14.4787 14.6159 14.6559 15.2075 15.2201 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 = 0.2857-0.6598-0.2916 ( 2078 PWs) bands (ev): -30.6262 -30.6256 -11.7253 -11.7156 -10.3287 -10.3152 -10.3036 -10.2994 1.8170 1.8548 6.3430 6.4748 6.5065 6.9081 7.0327 7.3123 7.7046 7.7562 8.4708 8.5720 8.7856 8.8704 8.9684 9.1660 10.1427 10.3525 13.2232 13.4192 14.0289 14.1539 14.5424 14.5771 15.0252 15.0580 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 the Fermi energy is 12.0319 ev ! total energy = -168.85442044 Ry Harris-Foulkes estimate = -168.85442044 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -18.67182387 Ry hartree contribution = 26.10966925 Ry xc contribution = -54.11971119 Ry ewald contribution = -122.17255463 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 9 iterations Writing output data file YSbPt.save init_run : 3.65s CPU 2.00s WALL ( 1 calls) electrons : 79.35s CPU 41.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.46s CPU 1.31s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 63.28s CPU 33.56s WALL ( 10 calls) sum_band : 13.27s CPU 6.97s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.06s WALL ( 10 calls) newd : 2.74s CPU 1.42s WALL ( 10 calls) mix_rho : 0.09s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.10s WALL ( 924 calls) cegterg : 61.49s CPU 32.66s WALL ( 440 calls) Called by sum_band: sum_band:bec : 4.50s CPU 2.28s WALL ( 440 calls) addusdens : 1.60s CPU 0.85s WALL ( 10 calls) Called by *egterg: h_psi : 35.94s CPU 19.59s WALL ( 1979 calls) s_psi : 2.05s CPU 1.08s WALL ( 1979 calls) g_psi : 0.03s CPU 0.02s WALL ( 1495 calls) cdiaghg : 21.80s CPU 11.10s WALL ( 1891 calls) cegterg:over : 1.31s CPU 0.70s WALL ( 1495 calls) cegterg:upda : 0.93s CPU 0.51s WALL ( 1495 calls) cegterg:last : 0.30s CPU 0.17s WALL ( 440 calls) cdiaghg:chol : 1.15s CPU 0.58s WALL ( 1891 calls) cdiaghg:inve : 0.42s CPU 0.24s WALL ( 1891 calls) cdiaghg:para : 1.06s CPU 0.62s WALL ( 3782 calls) Called by h_psi: h_psi:vloc : 31.24s CPU 17.15s WALL ( 1979 calls) h_psi:vnl : 4.66s CPU 2.42s WALL ( 1979 calls) add_vuspsi : 2.88s CPU 1.49s WALL ( 1979 calls) General routines calbec : 2.36s CPU 1.23s WALL ( 2419 calls) fft : 0.49s CPU 0.26s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 34.80s CPU 19.10s WALL ( 206444 calls) interpolate : 0.10s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 16.27s CPU 8.72s WALL ( 206828 calls) PWSCF : 1m27.24s CPU 0m49.79s WALL This run was terminated on: 4:39:47 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=