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) = 8.2847 a.u. unit-cell volume = 402.0792 (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)= 8.284676 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 5.5 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 = 3.0 total cpu time spent up to now is 11.6 secs total energy = -289.64497965 Ry Harris-Foulkes estimate = -289.94547858 Ry estimated scf accuracy < 0.40022622 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.3 total cpu time spent up to now is 17.9 secs total energy = -289.39515329 Ry Harris-Foulkes estimate = -290.32192744 Ry estimated scf accuracy < 3.52746593 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.5 total cpu time spent up to now is 24.3 secs total energy = -289.69685739 Ry Harris-Foulkes estimate = -289.98122525 Ry estimated scf accuracy < 1.45457298 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.0 total cpu time spent up to now is 29.1 secs total energy = -289.85012521 Ry Harris-Foulkes estimate = -289.86024950 Ry estimated scf accuracy < 0.06360937 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 1.7 total cpu time spent up to now is 33.5 secs total energy = -289.85695021 Ry Harris-Foulkes estimate = -289.85748043 Ry estimated scf accuracy < 0.00105768 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 4.3 total cpu time spent up to now is 41.8 secs total energy = -289.85843880 Ry Harris-Foulkes estimate = -289.85850453 Ry estimated scf accuracy < 0.00023373 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 46.0 secs total energy = -289.85840685 Ry Harris-Foulkes estimate = -289.85845231 Ry estimated scf accuracy < 0.00009011 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 51.0 secs total energy = -289.85838600 Ry Harris-Foulkes estimate = -289.85844542 Ry estimated scf accuracy < 0.00030203 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 55.9 secs total energy = -289.85841659 Ry Harris-Foulkes estimate = -289.85841892 Ry estimated scf accuracy < 0.00000537 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 2.8 total cpu time spent up to now is 61.5 secs total energy = -289.85841851 Ry Harris-Foulkes estimate = -289.85841906 Ry estimated scf accuracy < 0.00000349 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 65.7 secs total energy = -289.85841869 Ry Harris-Foulkes estimate = -289.85841873 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 71.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -67.0613 -67.0613 -36.8494 -36.8494 -35.6490 -35.6490 -35.6490 -35.6490 -0.3891 -0.3891 6.1483 6.1483 6.1483 6.1483 6.3963 6.3963 7.6789 7.6789 7.6789 7.6789 10.6894 10.6894 10.6894 10.6894 10.9708 10.9708 11.6111 11.6111 11.6111 11.6111 12.9195 12.9195 14.3793 14.3793 14.7269 14.7270 15.0558 15.0558 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4864 PWs) bands (ev): -67.0568 -67.0568 -36.8495 -36.8495 -35.6491 -35.6491 -35.6489 -35.6489 -0.2068 -0.2068 6.0642 6.0642 6.1465 6.2697 6.4314 6.4314 7.6439 7.6881 7.6881 7.8727 10.3936 10.3936 10.5885 10.6475 10.8117 10.8117 11.3660 11.3660 11.3749 11.4162 12.5740 12.5740 13.5915 13.5915 14.2068 14.2068 14.4899 14.5585 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4858 PWs) bands (ev): -67.0559 -67.0559 -36.8498 -36.8498 -35.6497 -35.6497 -35.6491 -35.6491 0.2633 0.2633 5.7613 5.7613 6.2450 6.4118 6.6335 6.6335 7.6979 7.6979 7.8350 8.2006 9.5202 9.5202 10.2051 10.3324 10.3324 10.3861 10.9556 10.9556 10.9685 10.9859 11.3173 11.3173 13.6991 13.6991 13.9686 13.9686 14.1071 14.1672 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 0.0000 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): -67.0550 -67.0550 -36.8501 -36.8501 -35.6503 -35.6503 -35.6492 -35.6492 0.7324 0.7324 5.4495 5.4495 6.3695 6.4456 6.8467 6.8467 7.5843 7.5843 8.2736 8.5219 8.8643 8.8643 9.6869 9.8098 9.8098 9.8636 10.6855 10.6855 10.7814 10.7844 10.8002 10.8002 13.8243 13.8243 13.8711 13.8711 13.9621 13.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4864 PWs) bands (ev): -67.0568 -67.0568 -36.8495 -36.8495 -35.6491 -35.6491 -35.6490 -35.6489 -0.2068 -0.2068 6.0642 6.0642 6.1465 6.2697 6.4314 6.4314 7.6439 7.6881 7.6881 7.8727 10.3936 10.3936 10.5885 10.6475 10.8117 10.8117 11.3660 11.3660 11.3749 11.4162 12.5739 12.5740 13.5915 13.5915 14.2068 14.2068 14.4899 14.5585 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4869 PWs) bands (ev): -67.0573 -67.0573 -36.8495 -36.8495 -35.6491 -35.6491 -35.6491 -35.6491 -0.1459 -0.1459 5.9349 5.9349 6.2992 6.2992 6.4853 6.4853 7.6362 7.6362 7.8201 7.8201 10.4026 10.4026 10.5262 10.5262 10.8151 10.8151 10.9598 10.9598 11.6226 11.6226 12.8335 12.8335 13.3370 13.3370 13.5521 13.5521 14.6796 14.6796 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4862 PWs) bands (ev): -67.0563 -67.0563 -36.8498 -36.8497 -35.6497 -35.6496 -35.6492 -35.6492 0.2276 0.2351 5.6899 5.6961 6.3530 6.4754 6.6483 6.6703 7.6424 7.7428 7.7832 8.0820 9.6374 9.7806 10.1880 10.2384 10.3499 10.5291 10.7223 10.7648 11.3419 11.3504 11.8583 11.8773 12.8760 12.9807 13.0810 13.1416 14.9284 15.0355 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4863 PWs) bands (ev): -67.0560 -67.0560 -36.8502 -36.8500 -35.6503 -35.6501 -35.6493 -35.6493 0.7095 0.7312 5.5002 5.5191 6.3552 6.4737 6.8027 6.8562 7.5913 7.6287 8.1245 8.4202 8.8224 8.8503 9.7373 9.8158 9.8751 10.1137 10.6314 10.7025 10.9243 10.9550 11.0130 11.0483 12.7748 12.8411 13.1402 13.2103 14.8726 14.9391 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 0.9999 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4861 PWs) bands (ev): -67.0556 -67.0556 -36.8503 -36.8500 -35.6505 -35.6502 -35.6494 -35.6493 0.8839 0.9143 5.4829 5.5318 6.3440 6.3583 6.7991 6.8698 7.4212 7.5916 8.4113 8.4942 8.5977 8.7419 9.5624 9.6411 9.7868 9.7986 10.5848 10.6606 10.7186 10.7601 10.9350 10.9755 12.7002 12.7460 13.3449 13.4235 14.7492 14.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4861 PWs) bands (ev): -67.0559 -67.0559 -36.8501 -36.8499 -35.6502 -35.6499 -35.6493 -35.6493 0.5511 0.5715 5.6655 5.6669 6.3048 6.4161 6.6923 6.7210 7.6573 7.6596 8.0096 8.3625 8.9433 9.0636 9.8182 9.8896 10.2235 10.3225 10.6816 10.7004 10.7701 10.8028 11.4298 11.4411 12.5894 12.6294 13.7146 13.8130 14.6218 14.6770 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 0.0000 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): -67.0545 -67.0545 -36.8497 -36.8496 -35.6495 -35.6493 -35.6490 -35.6490 0.0702 0.0773 5.8620 5.9043 6.2204 6.3800 6.5394 6.5510 7.6655 7.7208 7.7373 8.0436 9.8501 10.0295 10.2769 10.3254 10.7137 10.7412 10.8672 10.9119 11.1373 11.1522 12.3096 12.3914 12.6031 12.6347 14.1618 14.3431 14.3888 14.4830 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 0.4904 0.2431 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): -67.0559 -67.0559 -36.8498 -36.8498 -35.6497 -35.6497 -35.6491 -35.6491 0.2633 0.2633 5.7613 5.7613 6.2450 6.4118 6.6335 6.6335 7.6979 7.6979 7.8350 8.2006 9.5202 9.5202 10.2051 10.3324 10.3324 10.3861 10.9556 10.9556 10.9685 10.9859 11.3173 11.3173 13.6992 13.6992 13.9686 13.9686 14.1071 14.1672 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 0.0000 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): -67.0563 -67.0563 -36.8498 -36.8497 -35.6497 -35.6496 -35.6492 -35.6492 0.2276 0.2351 5.6899 5.6961 6.3530 6.4754 6.6483 6.6703 7.6424 7.7428 7.7832 8.0820 9.6374 9.7806 10.1879 10.2384 10.3499 10.5291 10.7223 10.7648 11.3419 11.3504 11.8583 11.8773 12.8760 12.9807 13.0810 13.1416 14.9284 15.0355 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4845 PWs) bands (ev): -67.0544 -67.0544 -36.8499 -36.8499 -35.6498 -35.6498 -35.6493 -35.6493 0.4862 0.4862 5.3676 5.3676 6.6512 6.6512 6.8666 6.8666 7.6769 7.6769 7.9456 7.9456 9.4996 9.4996 9.9634 9.9634 10.0687 10.0687 10.7903 10.7903 11.6127 11.6127 12.0170 12.0170 12.1789 12.1789 12.3096 12.3096 14.3945 14.3945 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4845 PWs) bands (ev): -67.0541 -67.0541 -36.8502 -36.8500 -35.6503 -35.6500 -35.6495 -35.6494 0.8768 0.8997 5.1844 5.2062 6.6482 6.7586 6.9893 7.1054 7.6257 7.6493 8.0194 8.2337 8.7274 8.7845 9.5767 9.7101 9.7275 9.9643 10.7759 10.8220 11.1793 11.2077 11.2789 11.2847 12.0563 12.0794 12.1724 12.2148 14.7150 14.7717 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 0.0420 0.0054 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): -67.0548 -67.0548 -36.8505 -36.8501 -35.6506 -35.6500 -35.6497 -35.6495 1.0966 1.1449 5.3839 5.4681 6.3231 6.4335 6.8905 7.1085 7.2690 7.5713 8.2795 8.3878 8.5579 8.6729 9.2020 9.5621 9.7013 9.7083 10.6352 10.6777 10.8213 10.8671 11.0691 11.1180 12.0314 12.0618 12.4169 12.4867 14.7985 14.8696 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 0.9931 0.7994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4868 PWs) bands (ev): -67.0563 -67.0563 -36.8504 -36.8500 -35.6506 -35.6500 -35.6496 -35.6495 0.9286 0.9735 5.7445 5.8628 6.0925 6.0951 6.7031 6.9072 7.3900 7.5961 8.3237 8.4686 8.4709 8.6935 9.3753 9.5749 9.9468 10.0335 10.5836 10.6409 10.6755 10.7344 11.3592 11.3706 11.9974 12.0324 12.9416 13.0334 14.7789 14.8597 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 0.0000 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): -67.0559 -67.0559 -36.8501 -36.8499 -35.6501 -35.6499 -35.6493 -35.6493 0.5511 0.5715 5.6655 5.6669 6.3048 6.4161 6.6923 6.7210 7.6573 7.6596 8.0096 8.3625 8.9433 9.0636 9.8182 9.8896 10.2234 10.3225 10.6816 10.7004 10.7701 10.8028 11.4298 11.4411 12.5894 12.6294 13.7146 13.8130 14.6218 14.6770 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 0.0000 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): -67.0550 -67.0550 -36.8501 -36.8501 -35.6503 -35.6503 -35.6492 -35.6492 0.7324 0.7324 5.4495 5.4495 6.3695 6.4456 6.8467 6.8467 7.5843 7.5843 8.2736 8.5219 8.8643 8.8643 9.6869 9.8098 9.8098 9.8636 10.6855 10.6855 10.7814 10.7844 10.8002 10.8002 13.8244 13.8244 13.8711 13.8711 13.9621 13.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4863 PWs) bands (ev): -67.0560 -67.0560 -36.8502 -36.8500 -35.6503 -35.6500 -35.6493 -35.6493 0.7095 0.7312 5.5002 5.5191 6.3552 6.4737 6.8027 6.8562 7.5913 7.6287 8.1245 8.4202 8.8224 8.8503 9.7373 9.8158 9.8751 10.1137 10.6314 10.7025 10.9243 10.9550 11.0130 11.0483 12.7748 12.8411 13.1402 13.2103 14.8726 14.9391 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 0.9999 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4845 PWs) bands (ev): -67.0541 -67.0541 -36.8502 -36.8500 -35.6503 -35.6500 -35.6495 -35.6495 0.8768 0.8997 5.1844 5.2062 6.6482 6.7586 6.9893 7.1054 7.6257 7.6493 8.0194 8.2337 8.7274 8.7845 9.5767 9.7101 9.7275 9.9643 10.7759 10.8220 11.1793 11.2077 11.2790 11.2847 12.0563 12.0794 12.1724 12.2148 14.7150 14.7717 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 0.0419 0.0054 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): -67.0549 -67.0549 -36.8502 -36.8502 -35.6504 -35.6504 -35.6495 -35.6495 1.1353 1.1353 4.8690 4.8690 6.9908 6.9908 7.2030 7.2030 7.8579 7.8579 7.9890 7.9890 8.4918 8.4918 9.4611 9.4611 9.6197 9.6197 10.9314 10.9314 11.2237 11.2237 11.2545 11.2545 11.6258 11.6258 11.9252 11.9252 14.2903 14.2903 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 0.0017 0.0017 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4870 PWs) bands (ev): -67.0566 -67.0566 -36.8505 -36.8502 -35.6506 -35.6503 -35.6497 -35.6497 1.2268 1.2618 4.9392 4.9797 6.7736 6.9681 7.1643 7.3347 7.4056 7.5744 8.2359 8.2908 8.4231 8.4970 9.0267 9.4858 9.5698 9.6064 10.7829 10.8169 10.9714 10.9979 11.0790 11.1507 11.8101 11.8492 11.8986 11.9164 14.6039 14.6402 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 0.9858 0.2642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4853 PWs) bands (ev): -67.0548 -67.0548 -36.8505 -36.8501 -35.6506 -35.6500 -35.6497 -35.6495 1.0966 1.1449 5.3839 5.4681 6.3231 6.4335 6.8905 7.1085 7.2690 7.5713 8.2795 8.3878 8.5579 8.6729 9.2020 9.5621 9.7013 9.7083 10.6352 10.6777 10.8213 10.8671 11.0691 11.1180 12.0314 12.0618 12.4169 12.4867 14.7985 14.8696 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 0.9931 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4861 PWs) bands (ev): -67.0556 -67.0556 -36.8503 -36.8500 -35.6505 -35.6502 -35.6494 -35.6494 0.8839 0.9143 5.4829 5.5318 6.3440 6.3583 6.7991 6.8698 7.4212 7.5916 8.4113 8.4942 8.5977 8.7419 9.5624 9.6411 9.7868 9.7986 10.5849 10.6606 10.7186 10.7601 10.9350 10.9755 12.7003 12.7460 13.3449 13.4235 14.7493 14.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4862 PWs) bands (ev): -67.0563 -67.0563 -36.8498 -36.8497 -35.6497 -35.6496 -35.6492 -35.6492 0.2276 0.2351 5.6899 5.6961 6.3530 6.4754 6.6483 6.6703 7.6424 7.7428 7.7832 8.0820 9.6374 9.7806 10.1879 10.2384 10.3499 10.5291 10.7223 10.7648 11.3419 11.3504 11.8583 11.8773 12.8760 12.9807 13.0810 13.1416 14.9284 15.0356 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 4842 PWs) bands (ev): -67.0545 -67.0545 -36.8497 -36.8496 -35.6495 -35.6493 -35.6490 -35.6490 0.0702 0.0773 5.8620 5.9043 6.2204 6.3800 6.5394 6.5510 7.6655 7.7208 7.7373 8.0436 9.8501 10.0295 10.2769 10.3254 10.7137 10.7412 10.8672 10.9119 11.1373 11.1522 12.3096 12.3914 12.6031 12.6347 14.1618 14.3431 14.3888 14.4830 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 0.4903 0.2430 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): -67.0534 -67.0534 -36.8501 -36.8499 -35.6501 -35.6498 -35.6494 -35.6493 0.6168 0.6393 5.5035 5.5180 6.4285 6.5336 6.7725 6.8749 7.6019 7.7225 7.9525 8.2807 8.9097 9.0780 9.7283 9.8650 10.1276 10.2654 10.6948 10.7481 10.9630 10.9905 11.7530 11.7827 12.0843 12.1138 12.6893 12.8469 15.5187 15.6618 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 0.0000 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): -67.0552 -67.0552 -36.8504 -36.8500 -35.6505 -35.6500 -35.6496 -35.6495 0.9821 1.0257 5.5361 5.6120 6.1679 6.2993 6.8343 7.0708 7.3636 7.6325 8.2777 8.4213 8.5203 8.6805 9.3777 9.5614 9.7819 9.9060 10.6278 10.6832 10.7488 10.8021 11.1648 11.1912 12.1691 12.2095 12.4343 12.5870 15.6194 15.6677 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 0.1129 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4863 PWs) bands (ev): -67.0560 -67.0560 -36.8502 -36.8500 -35.6503 -35.6501 -35.6493 -35.6493 0.7095 0.7312 5.5002 5.5191 6.3552 6.4737 6.8027 6.8562 7.5913 7.6287 8.1245 8.4202 8.8224 8.8503 9.7373 9.8158 9.8751 10.1137 10.6314 10.7025 10.9243 10.9550 11.0130 11.0483 12.7748 12.8411 13.1402 13.2103 14.8726 14.9391 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 0.9999 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4861 PWs) bands (ev): -67.0559 -67.0559 -36.8501 -36.8499 -35.6501 -35.6499 -35.6493 -35.6493 0.5511 0.5715 5.6655 5.6669 6.3048 6.4161 6.6923 6.7210 7.6573 7.6596 8.0096 8.3625 8.9433 9.0636 9.8182 9.8896 10.2235 10.3225 10.6816 10.7004 10.7701 10.8028 11.4298 11.4411 12.5894 12.6293 13.7146 13.8130 14.6218 14.6770 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 0.0000 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): -67.0534 -67.0534 -36.8501 -36.8499 -35.6501 -35.6497 -35.6494 -35.6493 0.6168 0.6393 5.5035 5.5180 6.4285 6.5336 6.7725 6.8749 7.6019 7.7225 7.9525 8.2807 8.9097 9.0780 9.7283 9.8650 10.1276 10.2654 10.6948 10.7481 10.9630 10.9905 11.7530 11.7827 12.0843 12.1138 12.6893 12.8469 15.5187 15.6618 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 0.0000 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): -67.0541 -67.0541 -36.8502 -36.8500 -35.6503 -35.6500 -35.6495 -35.6495 0.8768 0.8997 5.1844 5.2062 6.6483 6.7586 6.9893 7.1054 7.6257 7.6493 8.0194 8.2337 8.7274 8.7845 9.5767 9.7101 9.7275 9.9643 10.7759 10.8220 11.1793 11.2077 11.2790 11.2847 12.0563 12.0794 12.1724 12.2148 14.7150 14.7717 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 0.0420 0.0054 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): -67.0568 -67.0568 -36.8505 -36.8501 -35.6506 -35.6502 -35.6497 -35.6497 1.1404 1.1830 5.1513 5.2070 6.4589 6.7161 7.0306 7.2362 7.4465 7.8231 8.0894 8.3568 8.4774 8.5428 9.1659 9.3655 9.6617 9.7521 10.7610 10.7924 10.8116 10.8694 11.2055 11.2579 11.7963 11.8743 11.9876 12.0004 15.3663 15.3912 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 0.0063 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4865 PWs) bands (ev): -67.0558 -67.0558 -36.8506 -36.8501 -35.6507 -35.6500 -35.6499 -35.6497 1.1836 1.2405 5.5248 5.6542 5.9785 6.1227 6.9403 7.2026 7.5409 7.6301 8.2426 8.3123 8.5662 8.7391 8.9193 9.3510 9.5723 9.7238 10.6484 10.6683 10.7457 10.7871 11.1533 11.2065 11.8572 11.9313 12.0574 12.0812 15.7574 15.8516 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 0.2285 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4857 PWs) bands (ev): -67.0552 -67.0552 -36.8504 -36.8500 -35.6505 -35.6500 -35.6496 -35.6495 0.9821 1.0257 5.5361 5.6120 6.1679 6.2993 6.8343 7.0708 7.3636 7.6325 8.2777 8.4213 8.5203 8.6805 9.3777 9.5614 9.7819 9.9060 10.6278 10.6832 10.7488 10.8021 11.1648 11.1912 12.1691 12.2095 12.4343 12.5870 15.6194 15.6677 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 0.1128 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4861 PWs) bands (ev): -67.0556 -67.0556 -36.8503 -36.8500 -35.6505 -35.6502 -35.6494 -35.6494 0.8839 0.9143 5.4829 5.5318 6.3440 6.3583 6.7991 6.8698 7.4212 7.5916 8.4113 8.4942 8.5977 8.7419 9.5624 9.6411 9.7868 9.7986 10.5849 10.6606 10.7186 10.7601 10.9350 10.9755 12.7002 12.7460 13.3449 13.4235 14.7493 14.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4857 PWs) bands (ev): -67.0552 -67.0552 -36.8504 -36.8500 -35.6505 -35.6500 -35.6496 -35.6495 0.9821 1.0257 5.5361 5.6120 6.1679 6.2993 6.8343 7.0708 7.3636 7.6325 8.2777 8.4213 8.5203 8.6805 9.3777 9.5614 9.7819 9.9060 10.6278 10.6832 10.7488 10.8021 11.1648 11.1912 12.1691 12.2095 12.4343 12.5870 15.6194 15.6677 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 0.1128 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4873 PWs) bands (ev): -67.0568 -67.0568 -36.8505 -36.8501 -35.6506 -35.6502 -35.6497 -35.6497 1.1404 1.1830 5.1513 5.2070 6.4589 6.7161 7.0306 7.2362 7.4465 7.8231 8.0894 8.3568 8.4774 8.5428 9.1659 9.3655 9.6617 9.7521 10.7610 10.7924 10.8116 10.8694 11.2055 11.2579 11.7963 11.8743 11.9876 12.0004 15.3663 15.3912 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 0.0063 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4870 PWs) bands (ev): -67.0566 -67.0566 -36.8505 -36.8502 -35.6506 -35.6503 -35.6497 -35.6497 1.2268 1.2618 4.9392 4.9797 6.7736 6.9681 7.1643 7.3347 7.4056 7.5744 8.2359 8.2908 8.4231 8.4970 9.0267 9.4858 9.5698 9.6064 10.7829 10.8169 10.9714 10.9979 11.0790 11.1507 11.8101 11.8492 11.8986 11.9163 14.6039 14.6402 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 0.9858 0.2642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4853 PWs) bands (ev): -67.0548 -67.0548 -36.8505 -36.8501 -35.6506 -35.6500 -35.6497 -35.6495 1.0966 1.1449 5.3839 5.4681 6.3231 6.4335 6.8905 7.1085 7.2690 7.5713 8.2795 8.3878 8.5579 8.6729 9.2020 9.5621 9.7013 9.7083 10.6352 10.6777 10.8213 10.8671 11.0691 11.1180 12.0314 12.0618 12.4169 12.4867 14.7985 14.8696 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 0.9931 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4857 PWs) bands (ev): -67.0552 -67.0552 -36.8504 -36.8500 -35.6505 -35.6500 -35.6496 -35.6495 0.9821 1.0257 5.5361 5.6120 6.1679 6.2993 6.8343 7.0708 7.3636 7.6325 8.2777 8.4213 8.5203 8.6805 9.3777 9.5614 9.7819 9.9060 10.6278 10.6832 10.7488 10.8021 11.1648 11.1912 12.1691 12.2095 12.4343 12.5870 15.6194 15.6677 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 0.1128 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4868 PWs) bands (ev): -67.0563 -67.0563 -36.8504 -36.8500 -35.6506 -35.6500 -35.6496 -35.6495 0.9286 0.9735 5.7445 5.8628 6.0925 6.0951 6.7031 6.9072 7.3900 7.5961 8.3237 8.4686 8.4709 8.6935 9.3753 9.5749 9.9468 10.0335 10.5836 10.6409 10.6754 10.7344 11.3592 11.3706 11.9974 12.0324 12.9416 13.0334 14.7789 14.8597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4865 PWs) bands (ev): -67.0558 -67.0558 -36.8506 -36.8501 -35.6507 -35.6500 -35.6499 -35.6497 1.1836 1.2405 5.5248 5.6542 5.9785 6.1227 6.9403 7.2026 7.5409 7.6301 8.2426 8.3123 8.5662 8.7391 8.9193 9.3510 9.5723 9.7238 10.6484 10.6683 10.7457 10.7871 11.1533 11.2065 11.8572 11.9313 12.0574 12.0812 15.7575 15.8516 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 0.2285 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1368 ev ! total energy = -289.85841873 Ry Harris-Foulkes estimate = -289.85841873 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.20427805 Ry hartree contribution = 84.01206324 Ry xc contribution = -58.68827431 Ry ewald contribution = -181.97770439 Ry smearing contrib. (-TS) = -0.00022522 Ry convergence has been achieved in 12 iterations Writing output data file MnSbPt.save init_run : 4.34s CPU 2.28s WALL ( 1 calls) electrons : 126.44s CPU 65.93s WALL ( 1 calls) Called by init_run: wfcinit : 3.44s CPU 1.77s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 104.67s CPU 54.52s WALL ( 12 calls) sum_band : 18.58s CPU 9.69s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.19s CPU 0.09s WALL ( 13 calls) newd : 2.84s CPU 1.53s WALL ( 13 calls) mix_rho : 0.17s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.22s WALL ( 1100 calls) cegterg : 100.08s CPU 52.16s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.67s CPU 1.85s WALL ( 528 calls) addusdens : 1.18s CPU 0.63s WALL ( 12 calls) Called by *egterg: h_psi : 71.09s CPU 37.44s WALL ( 1882 calls) s_psi : 2.70s CPU 1.37s WALL ( 1882 calls) g_psi : 0.15s CPU 0.06s WALL ( 1310 calls) cdiaghg : 21.22s CPU 10.88s WALL ( 1838 calls) cegterg:over : 2.70s CPU 1.35s WALL ( 1310 calls) cegterg:upda : 2.23s CPU 1.12s WALL ( 1310 calls) cegterg:last : 0.86s CPU 0.40s WALL ( 533 calls) cdiaghg:chol : 1.17s CPU 0.62s WALL ( 1838 calls) cdiaghg:inve : 0.46s CPU 0.25s WALL ( 1838 calls) cdiaghg:para : 1.08s CPU 0.59s WALL ( 3676 calls) Called by h_psi: h_psi:vloc : 63.66s CPU 33.58s WALL ( 1882 calls) h_psi:vnl : 7.32s CPU 3.79s WALL ( 1882 calls) add_vuspsi : 4.34s CPU 2.26s WALL ( 1882 calls) General routines calbec : 3.88s CPU 2.01s WALL ( 2410 calls) fft : 0.58s CPU 0.30s WALL ( 387 calls) ffts : 0.06s CPU 0.04s WALL ( 100 calls) fftw : 70.76s CPU 37.30s WALL ( 254736 calls) interpolate : 0.17s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 31.78s CPU 16.93s WALL ( 255223 calls) PWSCF : 2m14.87s CPU 1m14.47s WALL This run was terminated on: 4:13:41 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=