Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:26 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 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 57 42 12 1700 1072 165 Max 58 43 13 1704 1092 168 Sum 2053 1519 433 61239 38949 5985 bravais-lattice index = 14 lattice parameter (alat) = 8.2860 a.u. unit-cell volume = 402.2738 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 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)= 8.286012 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 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: 61239 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 38949 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 282, 38) NL pseudopotentials 0.22 Mb ( 141, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1701) G-vector shells 0.00 Mb ( 456) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 282, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 102, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 29.99872, renormalised to 30.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 12.2 secs total energy = -289.66387999 Ry Harris-Foulkes estimate = -289.95321761 Ry estimated scf accuracy < 0.40282999 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.4 total cpu time spent up to now is 18.5 secs total energy = -289.34892599 Ry Harris-Foulkes estimate = -290.31940361 Ry estimated scf accuracy < 3.87116102 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.6 total cpu time spent up to now is 26.0 secs total energy = -289.73434627 Ry Harris-Foulkes estimate = -289.95856935 Ry estimated scf accuracy < 1.06754182 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs total energy = -289.85456830 Ry Harris-Foulkes estimate = -289.85890818 Ry estimated scf accuracy < 0.01871849 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-05, avg # of iterations = 2.9 total cpu time spent up to now is 36.3 secs total energy = -289.85847785 Ry Harris-Foulkes estimate = -289.85887373 Ry estimated scf accuracy < 0.00139828 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-06, avg # of iterations = 2.5 total cpu time spent up to now is 41.5 secs total energy = -289.85865943 Ry Harris-Foulkes estimate = -289.85874780 Ry estimated scf accuracy < 0.00027250 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-07, avg # of iterations = 2.1 total cpu time spent up to now is 46.5 secs total energy = -289.85872048 Ry Harris-Foulkes estimate = -289.85873944 Ry estimated scf accuracy < 0.00011633 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 50.7 secs total energy = -289.85872632 Ry Harris-Foulkes estimate = -289.85872811 Ry estimated scf accuracy < 0.00001203 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 56.0 secs total energy = -289.85872813 Ry Harris-Foulkes estimate = -289.85872830 Ry estimated scf accuracy < 0.00000080 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 3.6 total cpu time spent up to now is 62.1 secs total energy = -289.85872840 Ry Harris-Foulkes estimate = -289.85872844 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 2.1 total cpu time spent up to now is 66.9 secs total energy = -289.85872843 Ry Harris-Foulkes estimate = -289.85872843 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 2.4 total cpu time spent up to now is 72.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -66.7251 -66.7251 -36.5100 -36.5100 -35.3092 -35.3092 -35.3092 -35.3092 -0.1341 -0.1341 6.1132 6.1132 6.1132 6.1132 6.5653 6.5653 7.7458 7.7458 7.7458 7.7458 10.3900 10.3900 10.6691 10.6691 10.6691 10.6691 11.7072 11.7072 11.7072 11.7072 12.3312 12.3312 13.9933 13.9933 14.3339 14.3339 14.3339 14.3339 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 0.9201 0.9201 0.9201 0.9201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4864 PWs) bands (ev): -66.7206 -66.7206 -36.5100 -36.5100 -35.3091 -35.3091 -35.3090 -35.3090 0.0626 0.0626 6.0241 6.0241 6.0556 6.1996 6.5304 6.5304 7.6639 7.7251 7.7251 7.9418 9.9159 9.9159 10.4437 10.4437 10.5845 10.6291 11.6549 11.7135 11.7135 11.7592 12.3516 12.3516 13.9765 13.9765 14.2242 14.2728 14.2728 14.3036 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 0.9981 0.8785 0.8785 0.2015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4858 PWs) bands (ev): -66.7196 -66.7196 -36.5100 -36.5100 -35.3094 -35.3094 -35.3090 -35.3090 0.5759 0.5759 5.7038 5.7038 6.0593 6.2391 6.5718 6.5718 7.6011 7.6011 7.7580 8.1437 8.8030 8.8030 10.2844 10.2844 10.3905 10.5042 11.5992 11.6786 11.6786 11.7341 12.1235 12.1235 13.7353 13.7353 13.8243 13.8243 14.0655 14.1155 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 0.9895 0.9895 0.6146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4853 PWs) bands (ev): -66.7187 -66.7187 -36.5100 -36.5100 -35.3097 -35.3097 -35.3089 -35.3089 1.1024 1.1024 5.3365 5.3365 6.1176 6.1965 6.6791 6.6791 7.2403 7.2403 7.9944 8.1841 8.2212 8.2212 10.2316 10.2316 10.2857 10.3632 11.6060 11.6173 11.6173 11.6675 11.7787 11.7787 13.4763 13.4763 13.5929 13.5929 13.9281 13.9330 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 0.9999 0.9999 0.9999 0.9953 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4864 PWs) bands (ev): -66.7206 -66.7206 -36.5100 -36.5100 -35.3091 -35.3091 -35.3090 -35.3090 0.0626 0.0626 6.0241 6.0241 6.0556 6.1996 6.5304 6.5304 7.6639 7.7251 7.7251 7.9418 9.9160 9.9160 10.4437 10.4437 10.5845 10.6291 11.6549 11.7135 11.7135 11.7592 12.3516 12.3516 13.9765 13.9765 14.2242 14.2728 14.2728 14.3036 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 0.9981 0.8785 0.8785 0.2015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4869 PWs) bands (ev): -66.7210 -66.7210 -36.5100 -36.5100 -35.3091 -35.3091 -35.3091 -35.3091 0.1276 0.1276 5.8782 5.8782 6.2237 6.2237 6.5749 6.5749 7.6650 7.6650 7.8723 7.8723 9.9871 9.9871 10.3266 10.3266 10.4630 10.4630 11.6133 11.6133 11.7538 11.7538 12.3484 12.3484 13.6731 13.6731 13.7265 13.7265 14.9857 14.9857 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 0.9999 0.9999 0.2730 0.2730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4862 PWs) bands (ev): -66.7201 -66.7201 -36.5100 -36.5099 -35.3094 -35.3093 -35.3091 -35.3091 0.5315 0.5388 5.6257 5.6263 6.2038 6.3462 6.6365 6.6578 7.6325 7.6397 7.8086 8.0855 9.1343 9.1722 10.1012 10.1242 10.2218 10.3255 11.5062 11.5503 11.7072 11.7444 12.2670 12.2704 12.9805 13.1935 13.2637 13.2917 14.9965 15.1598 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 0.9203 0.4285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4863 PWs) bands (ev): -66.7198 -66.7198 -36.5101 -36.5099 -35.3097 -35.3096 -35.3090 -35.3090 1.0611 1.0836 5.4000 5.4364 6.1695 6.2996 6.6863 6.7608 7.3250 7.4157 7.9651 8.1543 8.3043 8.3548 9.9594 9.9798 10.0983 10.1869 11.5040 11.5329 11.5772 11.6291 11.8995 11.9344 12.6628 12.8595 13.0437 13.1293 14.6933 14.7261 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4861 PWs) bands (ev): -66.7194 -66.7194 -36.5101 -36.5099 -35.3098 -35.3097 -35.3090 -35.3090 1.2580 1.2903 5.3420 5.4150 6.1769 6.1943 6.6917 6.7554 7.0639 7.2279 8.0527 8.1260 8.1716 8.2643 9.8487 9.8786 10.1355 10.1821 11.4339 11.4740 11.6499 11.6683 11.7390 11.7627 12.5530 12.7354 13.2310 13.3273 14.4692 14.4854 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 0.9987 0.9950 0.5262 0.1634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4861 PWs) bands (ev): -66.7197 -66.7196 -36.5100 -36.5099 -35.3096 -35.3095 -35.3090 -35.3090 0.8887 0.9092 5.5324 5.5566 6.1131 6.2784 6.6383 6.6455 7.4487 7.4980 7.8966 8.1953 8.4924 8.5893 9.7728 9.8533 10.2527 10.3440 11.4437 11.4588 11.7303 11.7970 12.0298 12.1012 12.6056 12.7326 13.7611 13.8871 14.5271 14.6053 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 0.6779 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4842 PWs) bands (ev): -66.7183 -66.7183 -36.5100 -36.5099 -35.3093 -35.3092 -35.3090 -35.3090 0.3628 0.3695 5.7942 5.8309 6.0788 6.2700 6.5519 6.5878 7.6504 7.7101 7.7159 8.0648 9.3722 9.4553 10.0408 10.0545 10.4587 10.5240 11.5530 11.6072 11.7405 11.8134 12.3443 12.4224 13.0815 13.1362 14.1547 14.3191 14.6760 14.7774 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 0.9999 0.4994 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4858 PWs) bands (ev): -66.7196 -66.7196 -36.5100 -36.5100 -35.3094 -35.3094 -35.3090 -35.3090 0.5759 0.5759 5.7038 5.7038 6.0593 6.2391 6.5718 6.5718 7.6011 7.6011 7.7580 8.1437 8.8030 8.8030 10.2844 10.2844 10.3905 10.5042 11.5992 11.6786 11.6786 11.7341 12.1235 12.1235 13.7353 13.7353 13.8243 13.8243 14.0655 14.1155 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 0.9895 0.9895 0.6146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4862 PWs) bands (ev): -66.7201 -66.7201 -36.5100 -36.5099 -35.3094 -35.3093 -35.3091 -35.3091 0.5315 0.5388 5.6257 5.6263 6.2038 6.3462 6.6365 6.6578 7.6325 7.6397 7.8086 8.0855 9.1343 9.1722 10.1012 10.1242 10.2218 10.3255 11.5062 11.5503 11.7072 11.7444 12.2670 12.2704 12.9805 13.1935 13.2637 13.2917 14.9965 15.1598 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 0.9203 0.4285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4845 PWs) bands (ev): -66.7182 -66.7182 -36.5100 -36.5100 -35.3094 -35.3094 -35.3091 -35.3091 0.8003 0.8003 5.3685 5.3685 6.4659 6.4659 6.8338 6.8338 7.5998 7.5998 8.0361 8.0361 9.0855 9.0855 9.8185 9.8185 9.9705 9.9705 11.3759 11.3759 11.7034 11.7034 12.0608 12.0608 12.6057 12.6057 12.6660 12.6660 14.3001 14.3001 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 0.9381 0.9381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4845 PWs) bands (ev): -66.7179 -66.7179 -36.5101 -36.5099 -35.3096 -35.3095 -35.3092 -35.3091 1.2108 1.2347 5.2685 5.3020 6.4393 6.5752 6.8650 7.0095 7.4709 7.5844 8.0138 8.0963 8.3846 8.4420 9.4666 9.5804 9.7380 9.7730 11.3362 11.3503 11.5810 11.6156 11.9280 11.9660 11.9934 12.2194 12.2636 12.3345 14.3941 14.5263 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4853 PWs) bands (ev): -66.7186 -66.7185 -36.5101 -36.5099 -35.3098 -35.3095 -35.3092 -35.3091 1.4491 1.5004 5.4403 5.5710 6.2954 6.3775 6.7795 6.9199 6.9723 7.2900 7.8262 8.1991 8.2892 8.3306 9.1509 9.2314 9.7830 9.8748 11.3830 11.4494 11.6278 11.6336 11.7194 11.7878 11.9430 12.0741 12.2520 12.3561 14.7306 14.7935 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 0.9997 0.9996 0.8249 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4868 PWs) bands (ev): -66.7201 -66.7201 -36.5101 -36.5099 -35.3098 -35.3096 -35.3091 -35.3091 1.2864 1.3335 5.5174 5.6479 6.1772 6.2330 6.6396 6.7599 7.0690 7.3592 7.9783 8.2036 8.2176 8.6734 9.0472 9.2446 9.9885 10.1041 11.2862 11.3499 11.7650 11.8054 11.9172 11.9383 11.9708 12.1614 12.9174 13.0163 14.8482 14.8483 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 0.1408 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4861 PWs) bands (ev): -66.7197 -66.7196 -36.5100 -36.5099 -35.3096 -35.3095 -35.3090 -35.3090 0.8887 0.9092 5.5324 5.5566 6.1131 6.2784 6.6383 6.6455 7.4487 7.4980 7.8966 8.1953 8.4924 8.5893 9.7728 9.8533 10.2527 10.3440 11.4437 11.4588 11.7303 11.7970 12.0298 12.1012 12.6056 12.7326 13.7611 13.8871 14.5271 14.6053 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 0.6779 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4853 PWs) bands (ev): -66.7187 -66.7187 -36.5100 -36.5100 -35.3097 -35.3097 -35.3089 -35.3089 1.1024 1.1024 5.3365 5.3365 6.1176 6.1965 6.6791 6.6791 7.2403 7.2403 7.9944 8.1841 8.2212 8.2212 10.2316 10.2316 10.2857 10.3632 11.6060 11.6173 11.6173 11.6675 11.7787 11.7787 13.4763 13.4763 13.5929 13.5929 13.9281 13.9330 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 0.9999 0.9999 0.9999 0.9953 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4863 PWs) bands (ev): -66.7198 -66.7198 -36.5101 -36.5099 -35.3097 -35.3096 -35.3090 -35.3090 1.0611 1.0836 5.4000 5.4364 6.1695 6.2996 6.6863 6.7608 7.3250 7.4157 7.9651 8.1543 8.3043 8.3548 9.9594 9.9798 10.0983 10.1869 11.5040 11.5329 11.5772 11.6291 11.8995 11.9344 12.6628 12.8595 13.0437 13.1293 14.6933 14.7261 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4845 PWs) bands (ev): -66.7179 -66.7179 -36.5101 -36.5099 -35.3096 -35.3095 -35.3092 -35.3091 1.2108 1.2347 5.2685 5.3020 6.4393 6.5752 6.8650 7.0095 7.4709 7.5844 8.0138 8.0963 8.3846 8.4420 9.4666 9.5804 9.7380 9.7730 11.3362 11.3503 11.5810 11.6156 11.9280 11.9660 11.9934 12.2194 12.2636 12.3345 14.3941 14.5263 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4852 PWs) bands (ev): -66.7187 -66.7187 -36.5100 -36.5100 -35.3097 -35.3097 -35.3092 -35.3092 1.4552 1.4552 5.1782 5.1782 6.7186 6.7186 7.0095 7.0095 7.6539 7.6539 7.9541 7.9541 8.3610 8.3610 9.3725 9.3725 9.4326 9.4326 11.1426 11.1426 11.5396 11.5396 11.7699 11.7699 11.9028 11.9028 11.9215 11.9215 13.9566 13.9566 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 0.1026 0.1026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4870 PWs) bands (ev): -66.7204 -66.7204 -36.5101 -36.5100 -35.3098 -35.3096 -35.3093 -35.3092 1.5502 1.5869 5.2781 5.3451 6.6317 6.7412 6.8709 7.0492 7.2550 7.5203 7.8413 7.9476 8.2881 8.4233 8.9939 9.2179 9.4198 9.5425 11.3051 11.3059 11.4712 11.5176 11.6496 11.7624 11.8032 11.8162 11.8500 11.8860 14.3054 14.4049 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 0.9987 0.1664 0.0099 0.0038 0.0003 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4853 PWs) bands (ev): -66.7186 -66.7185 -36.5101 -36.5099 -35.3098 -35.3095 -35.3092 -35.3091 1.4491 1.5004 5.4403 5.5710 6.2954 6.3775 6.7795 6.9199 6.9723 7.2900 7.8262 8.1991 8.2892 8.3306 9.1509 9.2314 9.7830 9.8748 11.3830 11.4494 11.6278 11.6336 11.7194 11.7879 11.9430 12.0741 12.2520 12.3561 14.7306 14.7935 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 0.9997 0.9996 0.8249 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4861 PWs) bands (ev): -66.7194 -66.7194 -36.5101 -36.5099 -35.3098 -35.3097 -35.3090 -35.3090 1.2580 1.2903 5.3420 5.4150 6.1769 6.1943 6.6917 6.7554 7.0639 7.2279 8.0527 8.1260 8.1716 8.2643 9.8487 9.8786 10.1355 10.1821 11.4339 11.4740 11.6499 11.6683 11.7390 11.7627 12.5530 12.7354 13.2310 13.3273 14.4692 14.4854 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 0.9987 0.9950 0.5262 0.1633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4862 PWs) bands (ev): -66.7201 -66.7201 -36.5100 -36.5099 -35.3094 -35.3093 -35.3091 -35.3091 0.5315 0.5388 5.6257 5.6263 6.2038 6.3462 6.6365 6.6578 7.6325 7.6397 7.8086 8.0855 9.1343 9.1722 10.1012 10.1242 10.2218 10.3255 11.5062 11.5503 11.7072 11.7444 12.2670 12.2704 12.9805 13.1935 13.2637 13.2917 14.9965 15.1598 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 0.9203 0.4285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 4842 PWs) bands (ev): -66.7183 -66.7183 -36.5100 -36.5099 -35.3093 -35.3092 -35.3090 -35.3090 0.3628 0.3695 5.7942 5.8309 6.0788 6.2700 6.5519 6.5878 7.6504 7.7101 7.7159 8.0648 9.3722 9.4553 10.0408 10.0545 10.4587 10.5240 11.5530 11.6072 11.7405 11.8134 12.3443 12.4224 13.0815 13.1362 14.1547 14.3191 14.6760 14.7774 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 0.9999 0.4995 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4836 PWs) bands (ev): -66.7171 -66.7171 -36.5100 -36.5099 -35.3095 -35.3094 -35.3091 -35.3090 0.9488 0.9717 5.4334 5.4589 6.2420 6.4332 6.7013 6.8025 7.4983 7.5746 7.9199 8.1667 8.6121 8.7486 9.4978 9.5744 10.0930 10.1765 11.3999 11.4145 11.6957 11.7630 12.1170 12.1795 12.3070 12.3968 12.8004 13.0093 15.1435 15.4040 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 0.9640 0.1596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4857 PWs) bands (ev): -66.7190 -66.7189 -36.5101 -36.5099 -35.3097 -35.3096 -35.3091 -35.3091 1.3395 1.3857 5.4481 5.5494 6.1441 6.3633 6.6813 6.9453 7.0617 7.3739 7.9363 8.1230 8.2026 8.4484 9.2376 9.3119 9.9716 10.0333 11.3630 11.4097 11.6086 11.6801 11.8161 11.8504 12.0713 12.2454 12.4286 12.5717 15.3739 15.5191 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 0.9999 0.9883 0.0038 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4863 PWs) bands (ev): -66.7198 -66.7198 -36.5101 -36.5099 -35.3097 -35.3096 -35.3090 -35.3090 1.0611 1.0836 5.4000 5.4364 6.1695 6.2996 6.6863 6.7608 7.3250 7.4157 7.9651 8.1543 8.3043 8.3548 9.9594 9.9798 10.0983 10.1869 11.5040 11.5329 11.5772 11.6291 11.8995 11.9344 12.6628 12.8595 13.0437 13.1293 14.6933 14.7261 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4861 PWs) bands (ev): -66.7197 -66.7196 -36.5100 -36.5099 -35.3096 -35.3095 -35.3090 -35.3090 0.8887 0.9092 5.5324 5.5566 6.1131 6.2784 6.6383 6.6455 7.4487 7.4980 7.8966 8.1953 8.4924 8.5893 9.7728 9.8533 10.2527 10.3440 11.4437 11.4588 11.7303 11.7970 12.0298 12.1012 12.6056 12.7326 13.7611 13.8871 14.5271 14.6053 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 0.6779 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4836 PWs) bands (ev): -66.7171 -66.7171 -36.5100 -36.5099 -35.3095 -35.3094 -35.3091 -35.3090 0.9488 0.9717 5.4334 5.4589 6.2420 6.4332 6.7013 6.8025 7.4983 7.5746 7.9199 8.1667 8.6121 8.7486 9.4978 9.5744 10.0930 10.1765 11.3999 11.4145 11.6957 11.7630 12.1170 12.1795 12.3070 12.3968 12.8004 13.0093 15.1435 15.4040 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 0.9640 0.1596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4845 PWs) bands (ev): -66.7179 -66.7179 -36.5101 -36.5099 -35.3096 -35.3095 -35.3092 -35.3091 1.2108 1.2347 5.2685 5.3020 6.4393 6.5752 6.8650 7.0095 7.4709 7.5844 8.0138 8.0963 8.3846 8.4420 9.4666 9.5804 9.7380 9.7730 11.3362 11.3503 11.5810 11.6156 11.9280 11.9660 11.9934 12.2194 12.2636 12.3345 14.3941 14.5263 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4873 PWs) bands (ev): -66.7206 -66.7206 -36.5102 -36.5099 -35.3098 -35.3096 -35.3093 -35.3092 1.4756 1.5205 5.3555 5.4330 6.3740 6.6289 6.8805 7.0236 7.2325 7.7057 7.8113 8.0521 8.0953 8.4405 8.9000 8.9701 9.7234 9.8040 11.3172 11.3380 11.5165 11.5802 11.7392 11.7691 11.7895 11.9316 11.9625 11.9722 14.9163 15.1000 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 0.5232 0.1081 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4869 PWs) bands (ev): -66.7200 -66.7200 -36.5102 -36.5099 -35.3098 -35.3095 -35.3093 -35.3092 1.5282 1.5887 5.6045 5.7749 6.0838 6.3642 6.6688 6.8820 7.3261 7.3895 7.7372 8.1711 8.2388 8.4756 8.5601 8.7680 9.8512 9.9124 11.3869 11.4590 11.6276 11.6324 11.6525 11.7063 11.7338 11.8972 11.9278 12.0020 15.6612 15.8086 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 0.9997 0.9996 0.9984 0.9247 0.6197 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4857 PWs) bands (ev): -66.7190 -66.7189 -36.5101 -36.5099 -35.3097 -35.3096 -35.3091 -35.3091 1.3395 1.3857 5.4481 5.5494 6.1441 6.3633 6.6813 6.9453 7.0617 7.3739 7.9363 8.1230 8.2026 8.4484 9.2376 9.3119 9.9716 10.0333 11.3630 11.4097 11.6086 11.6801 11.8161 11.8504 12.0713 12.2454 12.4286 12.5717 15.3739 15.5191 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 0.9999 0.9883 0.0038 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4861 PWs) bands (ev): -66.7194 -66.7194 -36.5101 -36.5099 -35.3098 -35.3097 -35.3090 -35.3090 1.2580 1.2903 5.3420 5.4150 6.1769 6.1943 6.6917 6.7554 7.0639 7.2279 8.0527 8.1260 8.1716 8.2643 9.8487 9.8786 10.1355 10.1821 11.4339 11.4740 11.6499 11.6683 11.7390 11.7627 12.5530 12.7354 13.2310 13.3273 14.4692 14.4854 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 0.9987 0.9950 0.5262 0.1633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4857 PWs) bands (ev): -66.7190 -66.7189 -36.5101 -36.5099 -35.3097 -35.3096 -35.3091 -35.3091 1.3395 1.3857 5.4481 5.5494 6.1441 6.3633 6.6813 6.9453 7.0617 7.3739 7.9363 8.1230 8.2026 8.4484 9.2376 9.3119 9.9716 10.0333 11.3630 11.4097 11.6086 11.6801 11.8161 11.8504 12.0713 12.2454 12.4286 12.5717 15.3739 15.5191 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 0.9999 0.9883 0.0038 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4873 PWs) bands (ev): -66.7206 -66.7206 -36.5102 -36.5099 -35.3098 -35.3096 -35.3093 -35.3092 1.4756 1.5205 5.3555 5.4330 6.3740 6.6289 6.8805 7.0236 7.2325 7.7057 7.8113 8.0521 8.0953 8.4405 8.9000 8.9701 9.7234 9.8040 11.3172 11.3380 11.5165 11.5802 11.7392 11.7691 11.7895 11.9316 11.9625 11.9722 14.9163 15.1000 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 0.5232 0.1081 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4870 PWs) bands (ev): -66.7204 -66.7204 -36.5101 -36.5100 -35.3098 -35.3096 -35.3093 -35.3092 1.5502 1.5869 5.2781 5.3451 6.6317 6.7412 6.8709 7.0492 7.2550 7.5203 7.8413 7.9476 8.2881 8.4233 8.9939 9.2179 9.4198 9.5425 11.3051 11.3059 11.4712 11.5176 11.6496 11.7624 11.8032 11.8162 11.8500 11.8860 14.3054 14.4049 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 0.9987 0.1664 0.0099 0.0038 0.0003 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4853 PWs) bands (ev): -66.7186 -66.7185 -36.5101 -36.5099 -35.3098 -35.3095 -35.3092 -35.3091 1.4491 1.5004 5.4403 5.5710 6.2954 6.3775 6.7795 6.9199 6.9723 7.2900 7.8262 8.1991 8.2892 8.3306 9.1509 9.2314 9.7830 9.8748 11.3830 11.4494 11.6278 11.6336 11.7194 11.7879 11.9430 12.0741 12.2520 12.3561 14.7306 14.7935 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 0.9997 0.9996 0.8249 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4857 PWs) bands (ev): -66.7190 -66.7189 -36.5101 -36.5099 -35.3097 -35.3096 -35.3091 -35.3091 1.3395 1.3857 5.4481 5.5494 6.1441 6.3633 6.6813 6.9453 7.0617 7.3739 7.9363 8.1230 8.2026 8.4484 9.2376 9.3119 9.9716 10.0333 11.3630 11.4097 11.6086 11.6801 11.8161 11.8504 12.0713 12.2454 12.4286 12.5717 15.3739 15.5191 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 0.9999 0.9883 0.0038 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4868 PWs) bands (ev): -66.7201 -66.7201 -36.5101 -36.5099 -35.3098 -35.3096 -35.3091 -35.3091 1.2864 1.3335 5.5174 5.6479 6.1772 6.2330 6.6396 6.7599 7.0690 7.3592 7.9783 8.2036 8.2176 8.6734 9.0472 9.2446 9.9885 10.1041 11.2862 11.3499 11.7650 11.8054 11.9172 11.9383 11.9708 12.1614 12.9174 13.0163 14.8482 14.8483 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 0.1409 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4869 PWs) bands (ev): -66.7200 -66.7200 -36.5102 -36.5099 -35.3098 -35.3095 -35.3093 -35.3092 1.5282 1.5887 5.6045 5.7749 6.0838 6.3642 6.6688 6.8820 7.3261 7.3895 7.7372 8.1711 8.2388 8.4756 8.5601 8.7680 9.8512 9.9124 11.3869 11.4590 11.6276 11.6324 11.6525 11.7063 11.7338 11.8972 11.9278 12.0020 15.6612 15.8086 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 0.9997 0.9996 0.9984 0.9248 0.6197 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7404 ev ! total energy = -289.85872843 Ry Harris-Foulkes estimate = -289.85872843 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -140.99510377 Ry hartree contribution = 88.04248543 Ry xc contribution = -58.64112272 Ry ewald contribution = -178.26438160 Ry smearing contrib. (-TS) = -0.00060578 Ry convergence has been achieved in 12 iterations Writing output data file MnSbPt.save init_run : 4.32s CPU 2.29s WALL ( 1 calls) electrons : 126.36s CPU 66.22s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 1.77s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 104.84s CPU 54.84s WALL ( 12 calls) sum_band : 18.32s CPU 9.66s WALL ( 12 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.20s CPU 0.10s WALL ( 13 calls) newd : 2.79s CPU 1.51s WALL ( 13 calls) mix_rho : 0.16s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.21s WALL ( 1100 calls) cegterg : 100.14s CPU 52.46s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.58s CPU 1.85s WALL ( 528 calls) addusdens : 1.18s CPU 0.63s WALL ( 12 calls) Called by *egterg: h_psi : 70.55s CPU 37.36s WALL ( 1990 calls) s_psi : 2.65s CPU 1.34s WALL ( 1990 calls) g_psi : 0.12s CPU 0.06s WALL ( 1418 calls) cdiaghg : 22.25s CPU 11.32s WALL ( 1946 calls) cegterg:over : 2.54s CPU 1.30s WALL ( 1418 calls) cegterg:upda : 2.27s CPU 1.14s WALL ( 1418 calls) cegterg:last : 0.72s CPU 0.38s WALL ( 528 calls) cdiaghg:chol : 1.38s CPU 0.68s WALL ( 1946 calls) cdiaghg:inve : 0.41s CPU 0.24s WALL ( 1946 calls) cdiaghg:para : 1.32s CPU 0.63s WALL ( 3892 calls) Called by h_psi: h_psi:vloc : 63.16s CPU 33.50s WALL ( 1990 calls) h_psi:vnl : 7.28s CPU 3.79s WALL ( 1990 calls) add_vuspsi : 4.31s CPU 2.23s WALL ( 1990 calls) General routines calbec : 3.90s CPU 2.05s WALL ( 2518 calls) fft : 0.46s CPU 0.23s WALL ( 387 calls) ffts : 0.08s CPU 0.05s WALL ( 100 calls) fftw : 70.09s CPU 37.20s WALL ( 249504 calls) interpolate : 0.17s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 39.12s CPU 20.72s WALL ( 249991 calls) PWSCF : 2m15.33s CPU 1m14.77s WALL This run was terminated on: 4:13:41 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=