Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:25 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 1708 1077 165 Max 58 43 13 1713 1101 168 Sum 2053 1519 433 61527 39189 5985 bravais-lattice index = 14 lattice parameter (alat) = 8.2980 a.u. unit-cell volume = 404.0279 (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)= 8.298038 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: 61527 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39189 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 284, 38) NL pseudopotentials 0.22 Mb ( 142, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1709) G-vector shells 0.00 Mb ( 463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 284, 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 6.8 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 = 3.1 total cpu time spent up to now is 13.0 secs total energy = -289.64579255 Ry Harris-Foulkes estimate = -290.01916385 Ry estimated scf accuracy < 0.50111899 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -289.32045396 Ry Harris-Foulkes estimate = -290.46941515 Ry estimated scf accuracy < 4.41440689 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 3.2 total cpu time spent up to now is 25.3 secs total energy = -289.66718829 Ry Harris-Foulkes estimate = -290.07546906 Ry estimated scf accuracy < 2.19479849 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.0 total cpu time spent up to now is 30.2 secs total energy = -289.88781024 Ry Harris-Foulkes estimate = -289.89840866 Ry estimated scf accuracy < 0.07417045 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.5 total cpu time spent up to now is 34.5 secs total energy = -289.89442728 Ry Harris-Foulkes estimate = -289.89479144 Ry estimated scf accuracy < 0.00112235 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 4.1 total cpu time spent up to now is 42.8 secs total energy = -289.89591248 Ry Harris-Foulkes estimate = -289.89596767 Ry estimated scf accuracy < 0.00057887 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 46.9 secs total energy = -289.89585181 Ry Harris-Foulkes estimate = -289.89591875 Ry estimated scf accuracy < 0.00025364 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 51.7 secs total energy = -289.89585888 Ry Harris-Foulkes estimate = -289.89587424 Ry estimated scf accuracy < 0.00004936 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.4 total cpu time spent up to now is 56.5 secs total energy = -289.89586399 Ry Harris-Foulkes estimate = -289.89586973 Ry estimated scf accuracy < 0.00002425 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 60.7 secs total energy = -289.89586648 Ry Harris-Foulkes estimate = -289.89586666 Ry estimated scf accuracy < 0.00000112 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 66.5 secs total energy = -289.89586667 Ry Harris-Foulkes estimate = -289.89586673 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.4 total cpu time spent up to now is 70.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -67.3735 -67.3735 -37.1490 -37.1490 -35.9459 -35.9459 -35.9459 -35.9459 0.0247 0.0247 7.0649 7.0649 7.0649 7.0649 7.9373 7.9373 8.0579 8.0579 8.0579 8.0579 8.6395 8.6395 8.9016 8.9016 8.9016 8.9016 11.3110 11.3110 11.3110 11.3110 11.5594 11.5594 13.5215 13.5215 13.9543 13.9543 13.9543 13.9543 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 ( 4882 PWs) bands (ev): -67.3707 -67.3707 -37.1491 -37.1491 -35.9461 -35.9461 -35.9459 -35.9459 0.2321 0.2321 6.8836 6.9808 6.9808 7.0418 7.5337 7.5337 7.8160 7.9942 7.9942 8.1481 8.2742 8.2742 9.0282 9.0282 9.1432 9.2817 11.2322 11.2852 11.2852 11.3275 11.9919 11.9919 13.5778 13.5778 13.8987 13.9496 14.0041 14.0041 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): -67.3679 -67.3679 -37.1492 -37.1492 -35.9466 -35.9466 -35.9459 -35.9459 0.7954 0.7954 6.1818 6.1818 6.6659 6.7987 6.8466 6.8466 7.7435 7.7435 7.8147 8.0910 8.2781 8.2781 9.6185 9.6185 9.7835 9.8616 11.0748 11.1590 11.1590 11.2449 11.8404 11.8404 13.5790 13.5790 13.7599 13.8787 14.0278 14.0278 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 0.8276 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4883 PWs) bands (ev): -67.3700 -67.3700 -37.1494 -37.1494 -35.9472 -35.9472 -35.9460 -35.9460 1.4378 1.4378 5.0305 5.0305 6.5477 6.5940 6.7020 6.7020 7.7586 7.7586 7.9189 8.0200 8.3381 8.3381 10.2246 10.2246 10.3750 10.4058 10.8672 10.8774 10.8774 11.0160 11.1946 11.1946 13.4478 13.4478 13.6333 13.7154 13.9514 13.9514 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 0.9972 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4882 PWs) bands (ev): -67.3707 -67.3707 -37.1491 -37.1491 -35.9461 -35.9461 -35.9459 -35.9459 0.2321 0.2321 6.8836 6.9808 6.9808 7.0418 7.5337 7.5337 7.8160 7.9942 7.9942 8.1481 8.2742 8.2742 9.0282 9.0282 9.1432 9.2817 11.2322 11.2852 11.2852 11.3275 11.9919 11.9919 13.5778 13.5778 13.8987 13.9496 14.0041 14.0041 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 ( 4893 PWs) bands (ev): -67.3717 -67.3717 -37.1491 -37.1491 -35.9461 -35.9461 -35.9460 -35.9460 0.2958 0.2958 6.6509 6.6509 7.0932 7.0932 7.5413 7.5413 8.0966 8.0966 8.1474 8.1474 8.6327 8.6327 8.7465 8.7465 8.9068 8.9068 11.1898 11.1898 11.2622 11.2622 12.1170 12.1170 13.2916 13.2916 13.5704 13.5704 14.3359 14.3359 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 0.0010 0.0010 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 ( 4878 PWs) bands (ev): -67.3699 -67.3699 -37.1493 -37.1492 -35.9466 -35.9465 -35.9461 -35.9460 0.7233 0.7248 6.1349 6.1722 6.9462 6.9594 7.2514 7.2768 7.7475 7.8573 8.0561 8.1850 8.2135 8.3717 9.1309 9.1658 9.4606 9.5383 11.0229 11.0725 11.1281 11.1692 12.0645 12.1046 12.8522 12.8621 13.0548 13.1322 14.3199 14.3396 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 0.9954 0.8504 0.0876 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4877 PWs) bands (ev): -67.3694 -67.3694 -37.1495 -37.1494 -35.9472 -35.9470 -35.9461 -35.9461 1.3283 1.3331 5.4243 5.4244 6.6122 6.6457 6.8973 6.9016 7.6884 7.7329 7.9794 8.0684 8.2991 8.3709 9.8698 9.9172 10.0538 10.0549 10.7828 10.8546 10.8911 10.9952 11.2886 11.3579 12.5489 12.6034 12.7915 12.8215 14.2538 14.3745 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 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4886 PWs) bands (ev): -67.3701 -67.3701 -37.1496 -37.1495 -35.9474 -35.9472 -35.9462 -35.9461 1.5853 1.5924 5.0645 5.0769 6.5697 6.5833 6.7517 6.7586 7.7073 7.7309 8.0026 8.0471 8.3527 8.3636 9.9939 10.1627 10.4042 10.4212 10.6007 10.6671 10.8077 10.8445 11.0341 11.1020 12.3209 12.3333 12.9820 13.0208 14.3516 14.4636 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 0.9897 0.3951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4863 PWs) bands (ev): -67.3681 -67.3681 -37.1494 -37.1493 -35.9470 -35.9468 -35.9461 -35.9460 1.1393 1.1439 5.6802 5.6811 6.5891 6.6596 6.8871 6.9873 7.6255 7.8465 7.9749 8.0979 8.3361 8.3579 9.3691 9.4714 10.0685 10.1099 10.8913 10.9594 11.0475 11.1765 11.5642 11.6448 12.3095 12.3950 13.6040 13.6892 14.6020 14.7420 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 0.9728 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4868 PWs) bands (ev): -67.3691 -67.3691 -37.1492 -37.1492 -35.9464 -35.9463 -35.9460 -35.9459 0.5528 0.5544 6.5440 6.5708 6.7447 6.8064 7.1773 7.3183 7.6638 7.9492 8.0578 8.1840 8.3975 8.4041 8.7836 8.8368 9.6094 9.6890 11.0920 11.1784 11.2210 11.3117 12.1622 12.1732 12.7983 12.8616 13.9433 14.0178 14.6027 14.6253 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 0.5760 0.0024 0.0001 0.0000 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): -67.3679 -67.3679 -37.1492 -37.1492 -35.9466 -35.9466 -35.9459 -35.9459 0.7954 0.7954 6.1818 6.1818 6.6659 6.7987 6.8466 6.8466 7.7435 7.7435 7.8147 8.0910 8.2781 8.2781 9.6185 9.6185 9.7835 9.8616 11.0748 11.1590 11.1590 11.2449 11.8404 11.8404 13.5790 13.5790 13.7599 13.8787 14.0278 14.0278 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 0.8276 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4878 PWs) bands (ev): -67.3699 -67.3699 -37.1493 -37.1492 -35.9466 -35.9465 -35.9461 -35.9460 0.7233 0.7248 6.1349 6.1722 6.9462 6.9594 7.2514 7.2768 7.7475 7.8573 8.0561 8.1850 8.2135 8.3717 9.1309 9.1658 9.4606 9.5383 11.0229 11.0725 11.1281 11.1692 12.0645 12.1046 12.8522 12.8621 13.0548 13.1322 14.3199 14.3396 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 0.9954 0.8504 0.0876 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4881 PWs) bands (ev): -67.3700 -67.3700 -37.1494 -37.1494 -35.9468 -35.9468 -35.9462 -35.9462 0.9572 0.9572 5.8638 5.8638 7.0360 7.0360 7.5580 7.5580 8.0993 8.0993 8.3706 8.3706 8.5415 8.5415 8.8443 8.8443 8.9026 8.9026 10.7081 10.7081 10.9364 10.9364 12.0792 12.0792 12.2683 12.2683 12.4761 12.4761 13.1372 13.1372 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 0.4082 ( 4873 PWs) bands (ev): -67.3689 -67.3689 -37.1495 -37.1495 -35.9471 -35.9470 -35.9464 -35.9463 1.3639 1.3680 5.7530 5.7614 6.8646 6.8701 7.4110 7.4184 7.7718 7.7793 8.2053 8.2084 8.3485 8.3496 9.2912 9.3142 9.4247 9.4336 10.2529 10.3223 10.7614 10.7655 11.4083 11.4229 11.8388 11.9065 11.9748 11.9849 13.4196 13.4264 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 0.3299-0.6415 ( 4891 PWs) bands (ev): -67.3705 -67.3705 -37.1497 -37.1495 -35.9474 -35.9471 -35.9465 -35.9465 1.6545 1.6637 5.6817 5.7134 6.5707 6.5978 6.9704 7.0002 7.6663 7.6922 7.9775 8.0336 8.3441 8.4637 9.1830 9.4584 10.1814 10.1829 10.2726 10.3709 10.5907 10.6833 10.9551 11.0304 11.6620 11.7020 11.9300 11.9764 14.0417 14.0437 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 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4888 PWs) bands (ev): -67.3704 -67.3703 -37.1496 -37.1495 -35.9474 -35.9469 -35.9464 -35.9463 1.5443 1.5538 5.5009 5.5157 6.6621 6.6638 6.7320 6.8791 7.5912 7.9040 8.0227 8.0478 8.3552 8.6051 8.9122 9.3976 10.2413 10.2731 10.4974 10.5825 10.8444 10.9664 11.1218 11.2613 11.6754 11.7327 12.6207 12.7252 14.4984 14.5170 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 0.1320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4863 PWs) bands (ev): -67.3681 -67.3681 -37.1494 -37.1493 -35.9470 -35.9468 -35.9461 -35.9460 1.1393 1.1439 5.6802 5.6811 6.5891 6.6596 6.8871 6.9873 7.6255 7.8465 7.9749 8.0979 8.3361 8.3579 9.3691 9.4714 10.0685 10.1099 10.8913 10.9594 11.0475 11.1765 11.5642 11.6448 12.3095 12.3950 13.6040 13.6892 14.6020 14.7420 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 0.9728 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4883 PWs) bands (ev): -67.3700 -67.3700 -37.1494 -37.1494 -35.9472 -35.9472 -35.9460 -35.9460 1.4378 1.4378 5.0305 5.0305 6.5477 6.5940 6.7020 6.7020 7.7586 7.7586 7.9189 8.0200 8.3381 8.3381 10.2246 10.2246 10.3750 10.4058 10.8672 10.8774 10.8774 11.0160 11.1946 11.1946 13.4478 13.4478 13.6333 13.7154 13.9514 13.9514 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 0.9972 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4877 PWs) bands (ev): -67.3694 -67.3694 -37.1495 -37.1494 -35.9472 -35.9470 -35.9461 -35.9461 1.3283 1.3331 5.4243 5.4244 6.6122 6.6457 6.8973 6.9016 7.6884 7.7329 7.9794 8.0684 8.2991 8.3709 9.8698 9.9172 10.0538 10.0549 10.7828 10.8546 10.8911 10.9952 11.2886 11.3579 12.5489 12.6034 12.7915 12.8215 14.2538 14.3745 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 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4873 PWs) bands (ev): -67.3689 -67.3689 -37.1495 -37.1495 -35.9471 -35.9470 -35.9464 -35.9463 1.3639 1.3680 5.7530 5.7614 6.8646 6.8701 7.4110 7.4184 7.7718 7.7793 8.2053 8.2084 8.3485 8.3496 9.2912 9.3142 9.4247 9.4336 10.2529 10.3223 10.7614 10.7655 11.4083 11.4229 11.8388 11.9065 11.9748 11.9849 13.4196 13.4264 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 0.3499 ( 4884 PWs) bands (ev): -67.3701 -67.3701 -37.1496 -37.1496 -35.9473 -35.9473 -35.9464 -35.9464 1.5022 1.5022 6.0290 6.0290 6.9547 6.9547 7.6671 7.6671 8.1491 8.1491 8.2251 8.2251 8.5135 8.5135 8.6536 8.6536 8.9869 8.9869 9.7806 9.7806 10.6654 10.6654 11.3475 11.3475 11.4535 11.4535 11.5893 11.5893 12.9406 12.9406 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 0.4949-0.6999 ( 4890 PWs) bands (ev): -67.3706 -67.3706 -37.1497 -37.1496 -35.9474 -35.9473 -35.9466 -35.9465 1.6214 1.6268 6.2390 6.2931 6.7655 6.8447 7.3572 7.4090 7.6234 7.7159 7.8651 7.9784 8.3723 8.5002 8.8600 8.8634 9.5219 9.5658 9.9578 10.0291 10.5581 10.6032 11.0860 11.0905 11.3497 11.4042 11.5847 11.6005 13.3310 13.3386 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 0.6793 0.6036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4891 PWs) bands (ev): -67.3705 -67.3705 -37.1497 -37.1495 -35.9474 -35.9471 -35.9465 -35.9465 1.6545 1.6637 5.6817 5.7134 6.5707 6.5978 6.9704 7.0002 7.6663 7.6922 7.9775 8.0336 8.3441 8.4637 9.1830 9.4584 10.1814 10.1829 10.2726 10.3709 10.5907 10.6833 10.9551 11.0304 11.6620 11.7020 11.9300 11.9764 14.0417 14.0437 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 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4886 PWs) bands (ev): -67.3701 -67.3701 -37.1496 -37.1495 -35.9474 -35.9472 -35.9462 -35.9461 1.5853 1.5924 5.0645 5.0769 6.5697 6.5833 6.7517 6.7586 7.7073 7.7309 8.0026 8.0471 8.3527 8.3636 9.9939 10.1627 10.4042 10.4212 10.6007 10.6671 10.8077 10.8445 11.0341 11.1020 12.3209 12.3333 12.9820 13.0208 14.3516 14.4636 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 0.9897 0.3951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4878 PWs) bands (ev): -67.3699 -67.3699 -37.1493 -37.1492 -35.9466 -35.9465 -35.9461 -35.9460 0.7233 0.7248 6.1349 6.1722 6.9462 6.9594 7.2514 7.2768 7.7475 7.8573 8.0561 8.1850 8.2135 8.3717 9.1309 9.1658 9.4606 9.5383 11.0229 11.0725 11.1281 11.1692 12.0645 12.1046 12.8522 12.8621 13.0548 13.1322 14.3199 14.3396 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 0.9954 0.8504 0.0876 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4868 PWs) bands (ev): -67.3691 -67.3691 -37.1492 -37.1492 -35.9464 -35.9463 -35.9460 -35.9459 0.5528 0.5544 6.5440 6.5708 6.7447 6.8064 7.1773 7.3183 7.6638 7.9492 8.0578 8.1840 8.3975 8.4041 8.7836 8.8368 9.6094 9.6890 11.0920 11.1784 11.2210 11.3117 12.1622 12.1732 12.7983 12.8616 13.9433 14.0178 14.6027 14.6253 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 0.5760 0.0024 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4868 PWs) bands (ev): -67.3685 -67.3685 -37.1494 -37.1494 -35.9470 -35.9467 -35.9463 -35.9462 1.1571 1.1617 5.7461 5.7693 6.7532 6.8896 7.0220 7.2162 7.6429 7.8941 8.1150 8.1907 8.4308 8.5364 8.8749 9.0552 9.8479 9.8753 10.8266 10.8481 10.8969 11.0043 11.6356 11.7689 11.9615 11.9808 12.6124 12.7618 14.3743 14.4320 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 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4895 PWs) bands (ev): -67.3710 -67.3710 -37.1496 -37.1495 -35.9474 -35.9470 -35.9465 -35.9463 1.5821 1.5909 5.5057 5.5214 6.6018 6.6566 6.8701 6.9151 7.6586 7.7435 8.0422 8.1076 8.3456 8.4636 9.3910 9.6369 9.9751 10.0283 10.5345 10.5799 10.6741 10.7813 11.0279 11.1477 11.7269 11.7741 12.1788 12.2422 15.0511 15.1463 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 0.9934 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4877 PWs) bands (ev): -67.3694 -67.3694 -37.1495 -37.1494 -35.9472 -35.9470 -35.9461 -35.9461 1.3283 1.3331 5.4243 5.4244 6.6122 6.6457 6.8973 6.9016 7.6884 7.7329 7.9794 8.0684 8.2991 8.3709 9.8698 9.9172 10.0538 10.0549 10.7828 10.8546 10.8911 10.9952 11.2886 11.3579 12.5489 12.6034 12.7915 12.8215 14.2538 14.3745 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 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4863 PWs) bands (ev): -67.3681 -67.3681 -37.1494 -37.1493 -35.9470 -35.9468 -35.9461 -35.9460 1.1393 1.1439 5.6802 5.6811 6.5891 6.6596 6.8871 6.9873 7.6255 7.8465 7.9749 8.0979 8.3361 8.3579 9.3691 9.4714 10.0685 10.1099 10.8913 10.9594 11.0475 11.1765 11.5642 11.6448 12.3095 12.3950 13.6040 13.6892 14.6020 14.7420 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 0.9728 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4868 PWs) bands (ev): -67.3685 -67.3685 -37.1494 -37.1494 -35.9470 -35.9467 -35.9463 -35.9462 1.1571 1.1617 5.7461 5.7693 6.7532 6.8896 7.0220 7.2162 7.6429 7.8941 8.1150 8.1907 8.4308 8.5364 8.8749 9.0552 9.8479 9.8753 10.8266 10.8481 10.8969 11.0043 11.6356 11.7689 11.9615 11.9808 12.6124 12.7618 14.3743 14.4320 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 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4873 PWs) bands (ev): -67.3689 -67.3689 -37.1495 -37.1495 -35.9471 -35.9470 -35.9464 -35.9463 1.3639 1.3680 5.7530 5.7614 6.8646 6.8701 7.4110 7.4184 7.7718 7.7793 8.2053 8.2084 8.3485 8.3496 9.2912 9.3142 9.4247 9.4336 10.2529 10.3223 10.7614 10.7655 11.4083 11.4229 11.8388 11.9065 11.9748 11.9849 13.4196 13.4264 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 0.4124-0.7582 ( 4876 PWs) bands (ev): -67.3691 -67.3691 -37.1497 -37.1495 -35.9473 -35.9471 -35.9466 -35.9464 1.6042 1.6111 6.0074 6.0260 6.7416 6.8099 7.1309 7.1392 7.7059 7.7566 8.0246 8.1085 8.5151 8.5865 8.8677 9.0538 9.3508 9.3932 10.3052 10.3287 10.5616 10.6222 11.1067 11.1859 11.4366 11.4618 11.7245 11.7690 13.9580 13.9786 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 0.3150 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4887 PWs) bands (ev): -67.3700 -67.3700 -37.1497 -37.1496 -35.9474 -35.9470 -35.9468 -35.9465 1.7014 1.7112 6.0237 6.0849 6.5213 6.6146 6.8329 6.9111 7.6699 7.7920 7.8907 8.0033 8.4574 8.6742 8.7751 9.1887 9.6164 9.6339 10.3989 10.4649 10.5341 10.6349 10.9694 11.0633 11.4680 11.4782 11.7088 11.7691 15.0002 15.0281 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 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4895 PWs) bands (ev): -67.3710 -67.3710 -37.1496 -37.1495 -35.9474 -35.9470 -35.9465 -35.9463 1.5821 1.5909 5.5057 5.5214 6.6018 6.6566 6.8701 6.9151 7.6586 7.7435 8.0422 8.1076 8.3456 8.4636 9.3910 9.6369 9.9751 10.0283 10.5345 10.5799 10.6741 10.7813 11.0279 11.1477 11.7269 11.7741 12.1788 12.2422 15.0511 15.1463 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 0.9934 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4886 PWs) bands (ev): -67.3701 -67.3701 -37.1496 -37.1495 -35.9474 -35.9472 -35.9462 -35.9461 1.5853 1.5924 5.0645 5.0769 6.5697 6.5833 6.7517 6.7586 7.7073 7.7309 8.0026 8.0471 8.3527 8.3636 9.9939 10.1627 10.4042 10.4212 10.6007 10.6671 10.8077 10.8445 11.0341 11.1020 12.3209 12.3333 12.9820 13.0208 14.3516 14.4636 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 0.9897 0.3951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4895 PWs) bands (ev): -67.3710 -67.3710 -37.1496 -37.1495 -35.9474 -35.9470 -35.9465 -35.9463 1.5821 1.5909 5.5057 5.5214 6.6018 6.6566 6.8701 6.9151 7.6586 7.7435 8.0422 8.1076 8.3456 8.4636 9.3910 9.6369 9.9751 10.0283 10.5345 10.5799 10.6741 10.7813 11.0279 11.1477 11.7269 11.7741 12.1788 12.2422 15.0511 15.1463 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 0.9934 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4876 PWs) bands (ev): -67.3691 -67.3691 -37.1497 -37.1495 -35.9473 -35.9471 -35.9466 -35.9464 1.6042 1.6111 6.0074 6.0260 6.7416 6.8099 7.1309 7.1392 7.7059 7.7566 8.0246 8.1085 8.5151 8.5865 8.8677 9.0538 9.3508 9.3932 10.3052 10.3287 10.5616 10.6222 11.1067 11.1859 11.4366 11.4618 11.7245 11.7690 13.9580 13.9786 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 0.3150 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4890 PWs) bands (ev): -67.3706 -67.3706 -37.1497 -37.1496 -35.9474 -35.9473 -35.9466 -35.9465 1.6214 1.6268 6.2390 6.2931 6.7655 6.8447 7.3572 7.4090 7.6234 7.7159 7.8651 7.9784 8.3723 8.5002 8.8600 8.8634 9.5219 9.5658 9.9578 10.0291 10.5581 10.6032 11.0860 11.0905 11.3497 11.4042 11.5847 11.6005 13.3310 13.3386 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 0.6793 0.6036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4891 PWs) bands (ev): -67.3705 -67.3705 -37.1497 -37.1495 -35.9474 -35.9471 -35.9465 -35.9465 1.6545 1.6637 5.6817 5.7134 6.5707 6.5978 6.9704 7.0002 7.6663 7.6922 7.9775 8.0336 8.3441 8.4637 9.1830 9.4584 10.1814 10.1829 10.2726 10.3709 10.5907 10.6833 10.9551 11.0304 11.6620 11.7020 11.9300 11.9764 14.0417 14.0437 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 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4895 PWs) bands (ev): -67.3710 -67.3710 -37.1496 -37.1495 -35.9474 -35.9470 -35.9465 -35.9463 1.5821 1.5909 5.5057 5.5214 6.6018 6.6566 6.8701 6.9151 7.6586 7.7435 8.0422 8.1076 8.3456 8.4636 9.3910 9.6369 9.9751 10.0283 10.5345 10.5799 10.6741 10.7813 11.0279 11.1477 11.7269 11.7741 12.1788 12.2422 15.0511 15.1463 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 0.9934 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4888 PWs) bands (ev): -67.3704 -67.3703 -37.1496 -37.1495 -35.9474 -35.9469 -35.9464 -35.9463 1.5443 1.5538 5.5009 5.5157 6.6621 6.6638 6.7320 6.8791 7.5912 7.9040 8.0227 8.0478 8.3552 8.6051 8.9122 9.3976 10.2413 10.2731 10.4974 10.5825 10.8444 10.9664 11.1218 11.2613 11.6754 11.7327 12.6207 12.7252 14.4984 14.5170 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 0.1320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4887 PWs) bands (ev): -67.3700 -67.3700 -37.1497 -37.1496 -35.9474 -35.9470 -35.9468 -35.9465 1.7014 1.7112 6.0237 6.0849 6.5213 6.6146 6.8329 6.9111 7.6699 7.7920 7.8907 8.0033 8.4574 8.6742 8.7751 9.1887 9.6164 9.6339 10.3989 10.4649 10.5341 10.6349 10.9694 11.0633 11.4680 11.4782 11.7088 11.7691 15.0002 15.0281 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 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0962 ev ! total energy = -289.89586670 Ry Harris-Foulkes estimate = -289.89586670 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -143.64235487 Ry hartree contribution = 89.05855755 Ry xc contribution = -58.53195216 Ry ewald contribution = -176.77981502 Ry smearing contrib. (-TS) = -0.00030219 Ry convergence has been achieved in 12 iterations Writing output data file MnSbPt.save init_run : 4.26s CPU 2.26s WALL ( 1 calls) electrons : 123.16s CPU 64.07s WALL ( 1 calls) Called by init_run: wfcinit : 3.37s CPU 1.77s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 101.27s CPU 52.60s WALL ( 12 calls) sum_band : 18.68s CPU 9.78s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.17s CPU 0.09s WALL ( 13 calls) newd : 2.92s CPU 1.52s WALL ( 13 calls) mix_rho : 0.16s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.21s WALL ( 1100 calls) cegterg : 96.72s CPU 50.28s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.58s CPU 1.84s WALL ( 528 calls) addusdens : 1.22s CPU 0.65s WALL ( 12 calls) Called by *egterg: h_psi : 69.87s CPU 36.59s WALL ( 1785 calls) s_psi : 2.44s CPU 1.32s WALL ( 1785 calls) g_psi : 0.17s CPU 0.06s WALL ( 1213 calls) cdiaghg : 19.53s CPU 10.04s WALL ( 1741 calls) cegterg:over : 2.63s CPU 1.30s WALL ( 1213 calls) cegterg:upda : 2.06s CPU 1.04s WALL ( 1213 calls) cegterg:last : 0.78s CPU 0.39s WALL ( 529 calls) cdiaghg:chol : 1.09s CPU 0.58s WALL ( 1741 calls) cdiaghg:inve : 0.41s CPU 0.21s WALL ( 1741 calls) cdiaghg:para : 1.10s CPU 0.57s WALL ( 3482 calls) Called by h_psi: h_psi:vloc : 62.48s CPU 32.82s WALL ( 1785 calls) h_psi:vnl : 7.28s CPU 3.70s WALL ( 1785 calls) add_vuspsi : 4.36s CPU 2.20s WALL ( 1785 calls) General routines calbec : 3.83s CPU 1.99s WALL ( 2313 calls) fft : 0.54s CPU 0.28s WALL ( 387 calls) ffts : 0.12s CPU 0.05s WALL ( 100 calls) fftw : 70.12s CPU 36.68s WALL ( 248556 calls) interpolate : 0.18s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 29.72s CPU 15.34s WALL ( 249043 calls) PWSCF : 2m11.86s CPU 1m14.40s WALL This run was terminated on: 4:13:40 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=