Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 5:33 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 13 7 2 667 261 44 Max 14 8 3 682 280 59 Sum 499 271 85 24355 9683 1783 bravais-lattice index = 14 lattice parameter (alat) = 4.7432 a.u. unit-cell volume = 246.3206 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 4.743212 celldm(2)= 1.000000 celldm(3)= 2.665339 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.665339 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.375187 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 57 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.0937967), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.1875934), wk = 0.0017361 k( 4) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0962250 0.0937967), wk = 0.0208333 k( 6) = ( 0.0000000 0.0962250 -0.1875934), wk = 0.0104167 k( 7) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1924501 0.0937967), wk = 0.0208333 k( 9) = ( 0.0000000 0.1924501 -0.1875934), wk = 0.0104167 k( 10) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2886751 0.0937967), wk = 0.0208333 k( 12) = ( 0.0000000 0.2886751 -0.1875934), wk = 0.0104167 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3849002 0.0937967), wk = 0.0208333 k( 15) = ( 0.0000000 0.3849002 -0.1875934), wk = 0.0104167 k( 16) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4811252 0.0937967), wk = 0.0208333 k( 18) = ( 0.0000000 0.4811252 -0.1875934), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5773503 0.0937967), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5773503 -0.1875934), wk = 0.0052083 k( 22) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.1443376 0.0937967), wk = 0.0208333 k( 24) = ( 0.0833333 0.1443376 -0.1875934), wk = 0.0104167 k( 25) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.2405626 0.0937967), wk = 0.0416667 k( 27) = ( 0.0833333 0.2405626 -0.1875934), wk = 0.0208333 k( 28) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.3367877 0.0937967), wk = 0.0416667 k( 30) = ( 0.0833333 0.3367877 -0.1875934), wk = 0.0208333 k( 31) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.4330127 0.0937967), wk = 0.0416667 k( 33) = ( 0.0833333 0.4330127 -0.1875934), wk = 0.0208333 k( 34) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.5292377 0.0937967), wk = 0.0416667 k( 36) = ( 0.0833333 0.5292377 -0.1875934), wk = 0.0208333 k( 37) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.2886751 0.0937967), wk = 0.0208333 k( 39) = ( 0.1666667 0.2886751 -0.1875934), wk = 0.0104167 k( 40) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.3849002 0.0937967), wk = 0.0416667 k( 42) = ( 0.1666667 0.3849002 -0.1875934), wk = 0.0208333 k( 43) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.4811252 0.0937967), wk = 0.0416667 k( 45) = ( 0.1666667 0.4811252 -0.1875934), wk = 0.0208333 k( 46) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.5773503 0.0937967), wk = 0.0208333 k( 48) = ( 0.1666667 0.5773503 -0.1875934), wk = 0.0104167 k( 49) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.4330127 0.0937967), wk = 0.0208333 k( 51) = ( 0.2500000 0.4330127 -0.1875934), wk = 0.0104167 k( 52) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.5292377 0.0937967), wk = 0.0416667 k( 54) = ( 0.2500000 0.5292377 -0.1875934), wk = 0.0208333 k( 55) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.5773503 0.0937967), wk = 0.0069444 k( 57) = ( 0.3333333 0.5773503 -0.1875934), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0017361 k( 4) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0104167 k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0208333 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0104167 k( 16) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0208333 k( 18) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 22) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.0833333 0.2500000), wk = 0.0208333 k( 24) = ( 0.0833333 0.0833333 -0.5000000), wk = 0.0104167 k( 25) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0416667 k( 27) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0208333 k( 28) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0416667 k( 30) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0416667 k( 33) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0208333 k( 34) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0416667 k( 36) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0208333 k( 37) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0208333 k( 39) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0104167 k( 40) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 42) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 43) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0416667 k( 45) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0208333 k( 46) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0208333 k( 48) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0104167 k( 49) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0208333 k( 51) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 52) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0416667 k( 54) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0208333 k( 55) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0034722 Dense grid: 24355 G-vectors FFT dimensions: ( 27, 27, 75) Smooth grid: 9683 G-vectors FFT dimensions: ( 24, 24, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 24) NL pseudopotentials 0.02 Mb ( 28, 56) Each V/rho on FFT grid 0.03 Mb ( 2187) Each G-vector array 0.01 Mb ( 680) G-vector shells 0.00 Mb ( 337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 56, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.27 Mb ( 2187, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 15.99942, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 3.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 4.1 secs total energy = -53.66145522 Ry Harris-Foulkes estimate = -54.16413593 Ry estimated scf accuracy < 0.77221511 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.1 secs total energy = -53.82937602 Ry Harris-Foulkes estimate = -54.03967935 Ry estimated scf accuracy < 0.40752376 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 2.1 negative rho (up, down): 1.228E-05 0.000E+00 total cpu time spent up to now is 8.1 secs total energy = -53.91783120 Ry Harris-Foulkes estimate = -53.91859332 Ry estimated scf accuracy < 0.00554001 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 3.8 negative rho (up, down): 5.647E-05 0.000E+00 total cpu time spent up to now is 10.6 secs total energy = -53.91868952 Ry Harris-Foulkes estimate = -53.91868638 Ry estimated scf accuracy < 0.00024010 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 4.3 negative rho (up, down): 6.017E-05 0.000E+00 total cpu time spent up to now is 13.3 secs total energy = -53.91874258 Ry Harris-Foulkes estimate = -53.91876168 Ry estimated scf accuracy < 0.00004915 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-07, avg # of iterations = 2.0 negative rho (up, down): 6.109E-05 0.000E+00 total cpu time spent up to now is 15.1 secs total energy = -53.91874700 Ry Harris-Foulkes estimate = -53.91874933 Ry estimated scf accuracy < 0.00000516 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 2.0 negative rho (up, down): 6.111E-05 0.000E+00 total cpu time spent up to now is 16.8 secs total energy = -53.91874771 Ry Harris-Foulkes estimate = -53.91874775 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 2.9 negative rho (up, down): 6.120E-05 0.000E+00 total cpu time spent up to now is 19.0 secs total energy = -53.91874777 Ry Harris-Foulkes estimate = -53.91874778 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 1.6 negative rho (up, down): 6.128E-05 0.000E+00 total cpu time spent up to now is 20.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1179 PWs) bands (ev): -13.1537 -13.1537 -12.8612 -12.8612 -1.5270 -1.5270 0.5168 0.5168 3.2375 3.2375 3.2505 3.2505 3.3393 3.3393 3.3523 3.3523 9.8163 9.8163 14.7675 14.7675 16.2167 16.2167 16.2229 16.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0938 ( 1173 PWs) bands (ev): -13.1181 -13.1181 -12.9010 -12.9010 -1.2780 -1.2780 0.1490 0.1490 3.2381 3.2381 3.2511 3.2511 3.3389 3.3389 3.3520 3.3520 10.4957 10.4957 13.8834 13.8834 16.2232 16.2232 16.2293 16.2293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.1876 ( 1178 PWs) bands (ev): -13.0588 -13.0588 -12.9645 -12.9645 -0.6622 -0.6622 -0.5782 -0.5782 3.2385 3.2385 3.2516 3.2516 3.3385 3.3385 3.3516 3.3516 12.1048 12.1048 12.1364 12.1364 16.2306 16.2306 16.2368 16.2368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.0000 ( 1191 PWs) bands (ev): -13.0190 -13.0190 -12.7307 -12.7307 -1.3405 -1.3405 0.6830 0.6830 2.6829 2.6829 2.7847 2.7847 2.9851 2.9851 3.0887 3.0887 10.0657 10.0657 14.6713 14.6713 16.0294 16.0294 16.2588 16.2588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0938 ( 1195 PWs) bands (ev): -12.9841 -12.9841 -12.7697 -12.7697 -1.0940 -1.0940 0.3184 0.3184 2.6857 2.6857 2.7866 2.7866 2.9860 2.9860 3.0877 3.0877 10.7270 10.7271 13.9323 13.9327 16.0778 16.0782 16.2455 16.2456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.1876 ( 1196 PWs) bands (ev): -12.9261 -12.9261 -12.8317 -12.8317 -0.4854 -0.4854 -0.4006 -0.4006 2.6880 2.6880 2.7878 2.7878 2.9870 2.9870 3.0866 3.0866 12.2810 12.2810 12.3132 12.3132 16.1146 16.1146 16.2262 16.2263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 1199 PWs) bands (ev): -12.6222 -12.6222 -12.3465 -12.3465 -0.7875 -0.7875 1.1710 1.1710 1.2672 1.2672 1.3766 1.3766 2.3543 2.3543 2.4616 2.4616 10.7178 10.7178 14.2536 14.2536 15.6501 15.6501 15.9111 15.9111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0938 ( 1195 PWs) bands (ev): -12.5892 -12.5892 -12.3832 -12.3832 -0.5507 -0.5506 0.8009 0.8014 1.2839 1.2841 1.3901 1.3904 2.3563 2.3563 2.4595 2.4595 11.3156 11.3160 13.8433 13.8441 15.6739 15.6742 15.8852 15.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1876 ( 1196 PWs) bands (ev): -12.5354 -12.5354 -12.4405 -12.4405 0.0294 0.0294 0.1171 0.1171 1.2903 1.2903 1.3907 1.3907 2.3584 2.3584 2.4572 2.4572 12.6468 12.6468 12.6833 12.6833 15.7463 15.7463 15.8198 15.8198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1203 PWs) bands (ev): -11.9898 -11.9898 -11.7362 -11.7362 -0.5262 -0.5262 -0.4009 -0.4009 0.1082 0.1082 1.6232 1.6232 1.7338 1.7338 1.9413 1.9413 11.6513 11.6513 13.2231 13.2231 14.1175 14.1175 15.2334 15.2334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0938 ( 1197 PWs) bands (ev): -11.9603 -11.9603 -11.7687 -11.7687 -0.5271 -0.5270 -0.4204 -0.4202 0.3524 0.3529 1.6250 1.6250 1.6311 1.6313 1.7308 1.7308 12.0376 12.0384 13.1296 13.1302 14.3144 14.3147 15.2181 15.2185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1876 ( 1198 PWs) bands (ev): -11.9137 -11.9137 -11.8181 -11.8181 -0.5239 -0.5239 -0.4375 -0.4375 0.9182 0.9182 0.9955 0.9955 1.6293 1.6293 1.7274 1.7274 12.7029 12.7029 12.7287 12.7287 14.9229 14.9229 14.9561 14.9561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1213 PWs) bands (ev): -11.1890 -11.1890 -10.9696 -10.9696 -2.3115 -2.3115 -2.1672 -2.1672 0.9950 0.9950 1.1081 1.1081 1.2864 1.2864 2.8896 2.8896 11.5075 11.5075 12.3432 12.3432 12.7567 12.7567 14.8735 14.8735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0938 ( 1202 PWs) bands (ev): -11.1651 -11.1651 -10.9956 -10.9956 -2.3027 -2.3026 -2.1822 -2.1822 0.9987 0.9987 1.1043 1.1043 1.4971 1.4973 2.6258 2.6259 11.4705 11.4706 11.9815 11.9818 13.5826 13.5826 14.8516 14.8521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1876 ( 1220 PWs) bands (ev): -11.1297 -11.1297 -11.0329 -11.0329 -2.2909 -2.2909 -2.2004 -2.2004 1.0026 1.0026 1.1001 1.1001 1.9922 1.9922 2.0788 2.0788 11.6082 11.6082 11.6443 11.6443 14.5485 14.5485 14.5751 14.5751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.0000 ( 1218 PWs) bands (ev): -10.3932 -10.3932 -10.2261 -10.2261 -3.7369 -3.7369 -3.5794 -3.5794 0.5830 0.5830 0.6974 0.6974 2.5799 2.5799 3.7330 3.7330 9.7981 9.7981 10.8523 10.8523 13.7572 13.7572 14.5947 14.5947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0938 ( 1213 PWs) bands (ev): -10.3785 -10.3785 -10.2414 -10.2414 -3.7249 -3.7249 -3.5969 -3.5968 0.5871 0.5871 0.6932 0.6932 2.7450 2.7451 3.5655 3.5657 9.8425 9.8426 10.5724 10.5727 14.1045 14.1048 14.6142 14.6145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.1876 ( 1218 PWs) bands (ev): -10.3595 -10.3595 -10.2612 -10.2612 -3.7083 -3.7083 -3.6189 -3.6189 0.5914 0.5914 0.6886 0.6886 3.1072 3.1072 3.1998 3.1998 10.0755 10.0755 10.1330 10.1330 14.4910 14.4910 14.5583 14.5583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1218 PWs) bands (ev): -10.0093 -10.0093 -9.8860 -9.8860 -4.3243 -4.3243 -4.1647 -4.1647 0.4405 0.4405 0.5552 0.5552 3.3723 3.3723 3.9664 3.9664 9.0645 9.0645 10.1653 10.1653 14.2697 14.2697 14.3549 14.3549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0938 ( 1220 PWs) bands (ev): -10.0035 -10.0035 -9.8916 -9.8916 -4.3120 -4.3120 -4.1830 -4.1830 0.4446 0.4446 0.5510 0.5510 3.4768 3.4770 3.9087 3.9089 9.1023 9.1025 9.8674 9.8677 14.3841 14.3842 14.4547 14.4547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.1876 ( 1224 PWs) bands (ev): -9.9972 -9.9972 -9.8978 -9.8978 -4.2946 -4.2946 -4.2062 -4.2062 0.4491 0.4491 0.5462 0.5462 3.6675 3.6675 3.7642 3.7642 9.3341 9.3341 9.3928 9.3928 14.4775 14.4775 14.5546 14.5546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 1203 PWs) bands (ev): -12.7531 -12.7531 -12.4732 -12.4732 -0.9706 -0.9706 1.0104 1.0104 1.7656 1.7663 1.8631 1.8638 2.4748 2.4755 2.5761 2.5768 10.5199 10.5202 14.4171 14.4171 16.0992 16.1000 16.3176 16.3181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.0938 ( 1202 PWs) bands (ev): -12.7195 -12.7195 -12.5107 -12.5106 -0.7300 -0.7300 0.6490 0.6492 1.7725 1.7731 1.8715 1.8722 2.4751 2.4759 2.5754 2.5761 11.1425 11.1429 13.9215 13.9221 16.0883 16.0890 16.3022 16.3030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.1876 ( 1202 PWs) bands (ev): -12.6643 -12.6643 -12.5696 -12.5696 -0.1381 -0.1381 -0.0515 -0.0515 1.7766 1.7773 1.8766 1.8773 2.4755 2.4763 2.5745 2.5752 12.5638 12.5640 12.5979 12.5980 16.0856 16.0863 16.2891 16.2893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0000 ( 1209 PWs) bands (ev): -12.2373 -12.2372 -11.9746 -11.9745 -0.2453 -0.2453 0.2738 0.2745 0.3801 0.3808 1.6414 1.6415 1.6807 1.6816 1.7867 1.7876 11.3346 11.3350 13.7126 13.7126 14.8089 14.8089 15.9655 15.9656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0938 ( 1210 PWs) bands (ev): -12.2063 -12.2063 -12.0088 -12.0087 -0.0409 -0.0404 0.2798 0.2805 0.3920 0.3929 1.3244 1.3250 1.6827 1.6836 1.7855 1.7866 11.8394 11.8402 13.5196 13.5201 14.9796 14.9799 15.9398 15.9405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1876 ( 1196 PWs) bands (ev): -12.1568 -12.1567 -12.0615 -12.0614 0.2312 0.2318 0.2756 0.2760 0.6633 0.6637 0.6976 0.6977 1.6848 1.6858 1.7834 1.7843 12.8316 12.8320 12.8636 12.8638 15.5464 15.5473 15.5615 15.5618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0000 ( 1213 PWs) bands (ev): -11.5145 -11.5144 -11.2794 -11.2793 -1.4523 -1.4517 -1.3250 -1.3244 0.7971 0.7972 0.9290 0.9298 1.0415 1.0423 2.5121 2.5121 12.3632 12.3632 12.4140 12.4147 13.0420 13.0420 15.6212 15.6215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0938 ( 1211 PWs) bands (ev): -11.4880 -11.4879 -11.3084 -11.3083 -1.4479 -1.4474 -1.3376 -1.3370 0.9287 0.9301 1.0085 1.0108 1.0499 1.0539 2.2251 2.2255 12.1718 12.1724 12.4758 12.4760 13.7217 13.7223 15.5666 15.5674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1876 ( 1208 PWs) bands (ev): -11.4475 -11.4474 -11.3512 -11.3511 -1.4420 -1.4415 -1.3514 -1.3509 0.9352 0.9360 1.0295 1.0301 1.5538 1.5539 1.6349 1.6349 12.2673 12.2673 12.2856 12.2858 15.0121 15.0129 15.0141 15.0143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.0000 ( 1218 PWs) bands (ev): -10.6928 -10.6926 -10.5001 -10.5000 -3.0478 -3.0475 -2.9003 -2.9000 0.3743 0.3750 0.4911 0.4919 2.0580 2.0580 3.4521 3.4521 10.5938 10.5938 11.4536 11.4536 13.6145 13.6154 15.3073 15.3078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.0938 ( 1217 PWs) bands (ev): -10.6734 -10.6733 -10.5207 -10.5206 -3.0378 -3.0375 -2.9156 -2.9152 0.3787 0.3795 0.4857 0.4864 2.2476 2.2478 3.2333 3.2335 10.6179 10.6180 11.2041 11.2044 14.1927 14.1939 15.2895 15.2903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1876 ( 1216 PWs) bands (ev): -10.6466 -10.6464 -10.5489 -10.5488 -3.0244 -3.0240 -2.9341 -2.9337 0.3837 0.3844 0.4797 0.4804 2.6812 2.6813 2.7706 2.7706 10.7937 10.7937 10.8492 10.8492 14.9947 14.9955 15.0627 15.0636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.0000 ( 1224 PWs) bands (ev): -10.0465 -10.0463 -9.9107 -9.9105 -4.0926 -4.0924 -3.9357 -3.9355 0.0837 0.0844 0.2025 0.2032 3.2312 3.2312 4.0258 4.0258 9.2936 9.2936 10.3129 10.3129 14.5643 14.5653 15.0322 15.0329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292 0.0938 ( 1217 PWs) bands (ev): -10.0381 -10.0379 -9.9192 -9.9190 -4.0806 -4.0803 -3.9531 -3.9529 0.0887 0.0894 0.1968 0.1974 3.3584 3.3585 3.9297 3.9299 9.3363 9.3365 10.0472 10.0475 14.7882 14.7894 15.0822 15.0832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.1876 ( 1216 PWs) bands (ev): -10.0283 -10.0281 -9.9291 -9.9289 -4.0640 -4.0637 -3.9751 -3.9748 0.0943 0.0950 0.1904 0.1910 3.6113 3.6113 3.7069 3.7069 9.5578 9.5579 9.6186 9.6186 15.0136 15.0144 15.1102 15.1111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 1215 PWs) bands (ev): -11.6270 -11.6269 -11.3868 -11.3867 -0.9336 -0.9324 -0.8384 -0.8372 0.6301 0.6301 0.6620 0.6636 0.7655 0.7671 2.3803 2.3803 12.3320 12.3329 12.7429 12.7429 13.3135 13.3135 16.9125 16.9130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0938 ( 1217 PWs) bands (ev): -11.5996 -11.5995 -11.4167 -11.4166 -0.9374 -0.9362 -0.8449 -0.8437 0.6611 0.6629 0.7556 0.7574 0.8663 0.8690 2.0868 2.0873 12.3855 12.3863 12.6847 12.6849 13.9258 13.9264 16.9250 16.9272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1876 ( 1216 PWs) bands (ev): -11.5575 -11.5574 -11.4614 -11.4613 -0.9410 -0.9398 -0.8505 -0.8494 0.6633 0.6648 0.7551 0.7565 1.4054 1.4056 1.4834 1.4834 12.5266 12.5266 12.5397 12.5399 15.4312 15.4328 15.4467 15.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0000 ( 1218 PWs) bands (ev): -10.8620 -10.8618 -10.6562 -10.6560 -2.2941 -2.2930 -2.1809 -2.1797 -0.2117 -0.2100 -0.0980 -0.0963 1.7757 1.7757 3.2824 3.2824 11.3436 11.3436 11.7823 11.7823 13.6073 13.6085 16.9092 16.9104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0938 ( 1219 PWs) bands (ev): -10.8404 -10.8402 -10.6795 -10.6793 -2.2913 -2.2902 -2.1884 -2.1873 -0.2083 -0.2066 -0.1040 -0.1024 1.9770 1.9773 3.0393 3.0396 11.3244 11.3244 11.5903 11.5905 14.3538 14.3554 16.7880 16.7904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1876 ( 1218 PWs) bands (ev): -10.8094 -10.8092 -10.7121 -10.7119 -2.2878 -2.2867 -2.1965 -2.1954 -0.2043 -0.2027 -0.1106 -0.1089 2.4444 2.4445 2.5314 2.5315 11.3566 11.3566 11.4118 11.4119 15.7659 15.7678 15.8622 15.8644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 1225 PWs) bands (ev): -10.1159 -10.1156 -9.9601 -9.9598 -3.4937 -3.4929 -3.3531 -3.3522 -0.7395 -0.7379 -0.6146 -0.6130 3.0202 3.0202 4.0763 4.0763 9.8578 9.8578 10.5546 10.5546 14.9984 15.0004 16.6015 16.6034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0938 ( 1222 PWs) bands (ev): -10.1035 -10.1032 -9.9730 -9.9727 -3.4845 -3.4838 -3.3665 -3.3657 -0.7333 -0.7317 -0.6228 -0.6213 3.1744 3.1745 3.9264 3.9266 9.8914 9.8915 10.3770 10.3772 15.4200 15.4225 16.5511 16.5539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.1876 ( 1216 PWs) bands (ev): -10.0879 -10.0876 -9.9890 -9.9887 -3.4727 -3.4719 -3.3827 -3.3819 -0.7260 -0.7244 -0.6321 -0.6306 3.5055 3.5055 3.5993 3.5993 10.0359 10.0360 10.1012 10.1012 16.0571 16.0599 16.3059 16.3086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.0000 ( 1223 PWs) bands (ev): -9.7646 -9.7642 -9.6476 -9.6472 -4.0030 -4.0024 -3.8525 -3.8518 -0.9131 -0.9116 -0.7844 -0.7830 3.7738 3.7738 4.2954 4.2954 9.1926 9.1926 9.9938 9.9938 15.9994 16.0025 16.1974 16.1994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0938 ( 1224 PWs) bands (ev): -9.7604 -9.7600 -9.6516 -9.6512 -3.9919 -3.9912 -3.8683 -3.8676 -0.9061 -0.9046 -0.7934 -0.7920 3.8672 3.8674 4.2471 4.2472 9.2297 9.2299 9.7908 9.7910 16.1014 16.1042 16.2963 16.2988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.1876 ( 1224 PWs) bands (ev): -9.7558 -9.7555 -9.6560 -9.6556 -3.9769 -3.9762 -3.8878 -3.8872 -0.8977 -0.8962 -0.8038 -0.8023 4.0307 4.0307 4.1290 4.1290 9.3983 9.3984 9.4626 9.4626 16.1363 16.1392 16.4572 16.4599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1217 PWs) bands (ev): -10.1485 -10.1482 -9.9845 -9.9841 -3.0139 -3.0122 -2.9169 -2.9151 -1.2984 -1.2958 -1.1856 -1.1831 2.9330 2.9330 4.0847 4.0847 10.2910 10.2910 10.5553 10.5553 15.0730 15.0751 17.9722 17.9775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0938 ( 1228 PWs) bands (ev): -10.1346 -10.1342 -9.9992 -9.9988 -3.0137 -3.0120 -2.9197 -2.9180 -1.2957 -1.2931 -1.1925 -1.1900 3.0965 3.0967 3.9144 3.9145 10.2940 10.2940 10.4540 10.4540 15.5246 15.5271 17.4570 17.4619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.1876 ( 1228 PWs) bands (ev): -10.1166 -10.1162 -10.0178 -10.0175 -3.0135 -3.0117 -2.9225 -2.9208 -1.2923 -1.2897 -1.1999 -1.1973 3.4555 3.4555 3.5486 3.5486 10.2968 10.2968 10.3649 10.3649 16.2961 16.2993 16.6811 16.6837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.0000 ( 1225 PWs) bands (ev): -9.6218 -9.6213 -9.5040 -9.5035 -3.5426 -3.5408 -3.4164 -3.4144 -1.9149 -1.9118 -1.7882 -1.7854 3.9719 3.9719 4.5526 4.5526 9.3779 9.3779 9.8151 9.8151 16.5744 16.5780 17.6889 17.6941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292 0.0938 ( 1227 PWs) bands (ev): -9.6175 -9.6170 -9.5082 -9.5077 -3.5354 -3.5336 -3.4259 -3.4239 -1.9091 -1.9061 -1.7984 -1.7955 4.0701 4.0703 4.4899 4.4900 9.4086 9.4086 9.6986 9.6987 16.4653 16.4686 17.2249 17.2278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.1876 ( 1230 PWs) bands (ev): -9.6128 -9.6123 -9.5127 -9.5122 -3.5268 -3.5249 -3.4369 -3.4349 -1.9019 -1.8989 -1.8100 -1.8071 4.2479 4.2480 4.3478 4.3478 9.4787 9.4787 9.5468 9.5468 16.3069 16.3102 16.9654 16.9664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1203 PWs) bands (ev): -9.4211 -9.4206 -9.3205 -9.3199 -3.3091 -3.3039 -3.2350 -3.2301 -2.5693 -2.5632 -2.4895 -2.4832 4.4948 4.4948 4.6491 4.6491 9.1714 9.1714 9.5314 9.5314 17.5592 17.5640 17.8078 17.8151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0938 ( 1233 PWs) bands (ev): -9.4210 -9.4204 -9.3203 -9.3197 -3.3108 -3.3057 -3.2287 -3.2237 -2.5780 -2.5718 -2.4929 -2.4865 4.5303 4.5304 4.6595 4.6595 9.2157 9.2158 9.4297 9.4297 16.5738 16.5767 17.0075 18.1125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.1876 ( 1236 PWs) bands (ev): -9.4208 -9.4203 -9.3202 -9.3196 -3.3125 -3.3073 -3.2221 -3.2170 -2.5868 -2.5804 -2.4961 -2.4898 4.5671 4.5672 4.6704 4.6704 9.2615 9.2615 9.3296 9.3296 16.1121 16.1150 16.7251 18.4539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6079 ev ! total energy = -53.91874777 Ry Harris-Foulkes estimate = -53.91874777 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.47783900 Ry hartree contribution = 16.63314868 Ry xc contribution = -17.64452527 Ry ewald contribution = -36.42953217 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BN.save init_run : 1.82s CPU 0.98s WALL ( 1 calls) electrons : 36.14s CPU 19.02s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 0.73s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 31.80s CPU 16.67s WALL ( 9 calls) sum_band : 4.10s CPU 2.20s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.11s CPU 0.06s WALL ( 10 calls) newd : 0.10s CPU 0.05s WALL ( 10 calls) mix_rho : 0.03s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 1083 calls) cegterg : 31.49s CPU 16.51s WALL ( 513 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.24s WALL ( 513 calls) addusdens : 0.04s CPU 0.02s WALL ( 9 calls) Called by *egterg: h_psi : 18.18s CPU 9.69s WALL ( 1918 calls) s_psi : 0.34s CPU 0.20s WALL ( 1918 calls) g_psi : 0.03s CPU 0.01s WALL ( 1348 calls) cdiaghg : 12.08s CPU 6.24s WALL ( 1861 calls) cegterg:over : 0.66s CPU 0.33s WALL ( 1348 calls) cegterg:upda : 0.53s CPU 0.26s WALL ( 1348 calls) cegterg:last : 0.24s CPU 0.10s WALL ( 513 calls) cdiaghg:chol : 0.60s CPU 0.31s WALL ( 1861 calls) cdiaghg:inve : 0.13s CPU 0.06s WALL ( 1861 calls) cdiaghg:para : 0.79s CPU 0.41s WALL ( 3722 calls) Called by h_psi: h_psi:vloc : 17.06s CPU 9.10s WALL ( 1918 calls) h_psi:vnl : 1.11s CPU 0.58s WALL ( 1918 calls) add_vuspsi : 0.50s CPU 0.27s WALL ( 1918 calls) General routines calbec : 0.81s CPU 0.41s WALL ( 2431 calls) fft : 0.14s CPU 0.09s WALL ( 294 calls) ffts : 0.12s CPU 0.06s WALL ( 76 calls) fftw : 19.26s CPU 10.30s WALL ( 157008 calls) interpolate : 0.17s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 10.00s CPU 5.30s WALL ( 157378 calls) PWSCF : 39.76s CPU 22.46s WALL This run was terminated on: 4: 5:56 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=