Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:14 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), running on 36 processors 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 56 15 2807 2738 401 Max 58 57 16 2814 2752 410 Sum 2053 2017 559 101127 98797 14601 bravais-lattice index = 14 lattice parameter (alat) = 9.5620 a.u. unit-cell volume = 1021.9952 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 80.0000 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)= 9.562014 celldm(2)= 1.000000 celldm(3)= 1.349802 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 1.349802 ) 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 0.740849 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 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. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Co 17.00 58.93320 Co( 1.00) B 3.00 10.81100 B( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -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 = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1852123), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3704246), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1852123), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3704246), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1852123), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3704246), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1852123), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3704246), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1852123), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3704246), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1852123), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3704246), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1852123), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3704246), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 101127 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 98797 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.95 Mb ( 726, 176) NL pseudopotentials 2.04 Mb ( 363, 368) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2809) G-vector shells 0.01 Mb ( 1291) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.80 Mb ( 726, 704) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 1.98 Mb ( 368, 2, 176) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 145.98849, renormalised to 146.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 97.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 36.9 secs total energy = -1986.07512820 Ry Harris-Foulkes estimate = -1989.41834162 Ry estimated scf accuracy < 4.12760159 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 3.7 total cpu time spent up to now is 68.9 secs total energy = -1983.18520931 Ry Harris-Foulkes estimate = -1994.26559907 Ry estimated scf accuracy < 40.95322663 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 4.0 total cpu time spent up to now is 96.7 secs total energy = -1986.41781848 Ry Harris-Foulkes estimate = -1990.14006435 Ry estimated scf accuracy < 44.18899301 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 2.9 total cpu time spent up to now is 117.3 secs total energy = -1988.10009768 Ry Harris-Foulkes estimate = -1988.75779829 Ry estimated scf accuracy < 7.31053925 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 1.1 total cpu time spent up to now is 134.0 secs total energy = -1988.43760478 Ry Harris-Foulkes estimate = -1988.49357661 Ry estimated scf accuracy < 0.27595577 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.5 total cpu time spent up to now is 153.4 secs total energy = -1988.45819089 Ry Harris-Foulkes estimate = -1988.46745839 Ry estimated scf accuracy < 0.03695401 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 4.1 total cpu time spent up to now is 174.6 secs total energy = -1988.45900852 Ry Harris-Foulkes estimate = -1988.46210515 Ry estimated scf accuracy < 0.01220446 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-06, avg # of iterations = 2.8 total cpu time spent up to now is 193.5 secs total energy = -1988.45973599 Ry Harris-Foulkes estimate = -1988.46034665 Ry estimated scf accuracy < 0.00509787 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 2.4 total cpu time spent up to now is 211.5 secs total energy = -1988.46003316 Ry Harris-Foulkes estimate = -1988.46013058 Ry estimated scf accuracy < 0.00066583 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-07, avg # of iterations = 3.3 total cpu time spent up to now is 232.5 secs total energy = -1988.46010546 Ry Harris-Foulkes estimate = -1988.46014494 Ry estimated scf accuracy < 0.00017738 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.5 total cpu time spent up to now is 250.0 secs total energy = -1988.46011002 Ry Harris-Foulkes estimate = -1988.46011745 Ry estimated scf accuracy < 0.00002062 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.1 total cpu time spent up to now is 273.2 secs total energy = -1988.46011486 Ry Harris-Foulkes estimate = -1988.46011512 Ry estimated scf accuracy < 0.00000116 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-10, avg # of iterations = 2.2 total cpu time spent up to now is 291.9 secs total energy = -1988.46011497 Ry Harris-Foulkes estimate = -1988.46011498 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 3.1 total cpu time spent up to now is 315.5 secs total energy = -1988.46011498 Ry Harris-Foulkes estimate = -1988.46011498 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.0 total cpu time spent up to now is 332.0 secs total energy = -1988.46011498 Ry Harris-Foulkes estimate = -1988.46011498 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 1.0 total cpu time spent up to now is 348.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12355 PWs) bands (ev): -76.5845 -76.5845 -76.5838 -76.5838 -76.5563 -76.5563 -76.5563 -76.5563 -76.5560 -76.5560 -76.5560 -76.5560 -42.2874 -42.2874 -42.2836 -42.2836 -42.2677 -42.2677 -42.2636 -42.2636 -42.2107 -42.2107 -42.2051 -42.2051 -40.6693 -40.6693 -40.6632 -40.6632 -40.5833 -40.5833 -40.5778 -40.5778 -40.5673 -40.5673 -40.5580 -40.5580 -40.4472 -40.4472 -40.4429 -40.4429 -40.3704 -40.3704 -40.3703 -40.3703 -40.3692 -40.3692 -40.3662 -40.3662 -26.5767 -26.5767 -26.4260 -26.4260 -7.6663 -7.6663 -7.4965 -7.4965 -6.3300 -6.3300 -6.1800 -6.1800 -6.0648 -6.0648 -5.9983 -5.9983 5.5381 5.5381 8.6472 8.6472 9.3023 9.3023 9.8745 9.8745 10.4524 10.4524 10.4544 10.4544 11.3931 11.3931 11.5188 11.5188 12.0182 12.0182 12.1780 12.1780 12.1885 12.1885 12.2653 12.2653 12.2711 12.2711 12.2725 12.2725 12.5990 12.5990 12.6274 12.6274 12.6762 12.6762 12.6814 12.6814 12.7242 12.7242 13.3871 13.3871 13.4120 13.4120 13.6023 13.6023 13.6182 13.6182 13.8956 13.8956 13.9172 13.9172 14.1510 14.1510 14.2619 14.2619 14.3209 14.3209 14.4223 14.4223 14.5229 14.5229 14.5603 14.5603 14.5994 14.5994 14.7446 14.7446 14.7824 14.7824 14.7870 14.7870 14.8125 14.8125 14.8150 14.8150 14.8243 14.8243 14.8338 14.8338 14.8829 14.8829 15.3576 15.3576 15.4151 15.4151 15.6156 15.6156 15.6398 15.6398 15.7119 15.7119 15.7178 15.7178 16.0174 16.0174 16.2088 16.2088 16.2407 16.2407 16.6663 16.6663 16.6873 16.6873 16.9301 16.9301 16.9716 16.9716 17.0484 17.0484 17.6725 17.6725 20.2072 20.2075 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1852 ( 12373 PWs) bands (ev): -76.5844 -76.5844 -76.5830 -76.5830 -76.5568 -76.5568 -76.5568 -76.5568 -76.5562 -76.5562 -76.5562 -76.5562 -42.2876 -42.2876 -42.2836 -42.2836 -42.2678 -42.2678 -42.2638 -42.2638 -42.2103 -42.2103 -42.2052 -42.2052 -40.6695 -40.6695 -40.6632 -40.6632 -40.5830 -40.5830 -40.5781 -40.5781 -40.5673 -40.5673 -40.5581 -40.5581 -40.4470 -40.4470 -40.4432 -40.4432 -40.3704 -40.3704 -40.3702 -40.3702 -40.3693 -40.3693 -40.3663 -40.3663 -26.5752 -26.5752 -26.4276 -26.4276 -7.6475 -7.6475 -7.5053 -7.5053 -6.2947 -6.2947 -6.1764 -6.1764 -6.0686 -6.0686 -6.0499 -6.0499 5.6157 5.6157 8.6549 8.6549 8.6623 8.6623 10.4313 10.4313 10.4562 10.4562 10.4572 10.4572 11.3449 11.3449 11.5439 11.5439 12.0341 12.0341 12.0475 12.0475 12.0702 12.0702 12.3485 12.3485 12.3580 12.3580 12.5972 12.5972 12.6995 12.6995 12.7262 12.7262 12.7431 12.7431 12.8566 12.8566 12.8706 12.8706 13.2666 13.2666 13.2752 13.2752 13.6991 13.6991 13.7043 13.7043 13.7388 13.7388 13.7542 13.7542 14.1721 14.1721 14.2377 14.2377 14.3353 14.3353 14.4556 14.4556 14.4742 14.4742 14.5387 14.5387 14.5669 14.5669 14.6034 14.6034 14.6074 14.6074 14.6199 14.6199 14.7297 14.7297 14.7666 14.7666 14.7882 14.7882 14.8652 14.8652 14.9170 14.9170 15.1620 15.1620 15.2259 15.2259 15.7092 15.7092 15.7178 15.7178 16.0507 16.0507 16.0726 16.0726 16.1934 16.1934 16.2081 16.2081 16.2096 16.2096 16.5994 16.5994 16.8132 16.8132 16.8169 16.8169 16.8414 16.8414 16.8831 16.8831 17.8324 17.8324 19.8836 19.8848 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9921 0.5350 0.5350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3704 ( 12384 PWs) bands (ev): -76.5842 -76.5842 -76.5833 -76.5833 -76.5570 -76.5570 -76.5570 -76.5570 -76.5563 -76.5563 -76.5563 -76.5563 -42.2877 -42.2877 -42.2835 -42.2835 -42.2677 -42.2677 -42.2639 -42.2639 -42.2101 -42.2101 -42.2053 -42.2053 -40.6697 -40.6697 -40.6631 -40.6631 -40.5827 -40.5827 -40.5783 -40.5783 -40.5672 -40.5672 -40.5582 -40.5582 -40.4468 -40.4468 -40.4433 -40.4433 -40.3704 -40.3704 -40.3703 -40.3703 -40.3693 -40.3693 -40.3663 -40.3663 -26.5738 -26.5738 -26.4291 -26.4291 -7.6254 -7.6254 -7.5173 -7.5173 -6.2299 -6.2299 -6.1725 -6.1725 -6.1311 -6.1311 -6.0726 -6.0726 5.7032 5.7032 8.2852 8.2852 8.6620 8.6620 10.4602 10.4602 10.4602 10.4602 10.6819 10.6819 11.2255 11.2255 11.7239 11.7239 11.9455 11.9455 11.9609 11.9609 12.1254 12.1254 12.4505 12.4505 12.4639 12.4639 12.6636 12.6636 12.9401 12.9401 12.9420 12.9420 12.9472 12.9472 12.9553 12.9553 12.9711 12.9711 13.0633 13.0633 13.0729 13.0729 13.5867 13.5867 13.6222 13.6222 13.8999 13.8999 13.9425 13.9425 14.0709 14.0709 14.1408 14.1408 14.1779 14.1779 14.1789 14.1789 14.2424 14.2424 14.4281 14.4281 14.5536 14.5536 14.6466 14.6466 14.6716 14.6716 14.6759 14.6759 14.7241 14.7241 14.7694 14.7694 14.8503 14.8503 14.9079 14.9079 14.9601 14.9601 15.1002 15.1002 15.1738 15.1738 15.7103 15.7103 15.7113 15.7113 15.7624 15.7624 16.3199 16.3199 16.3754 16.3754 16.4068 16.4068 16.4675 16.4675 16.5031 16.5031 16.6220 16.6220 16.6454 16.6454 16.7312 16.7312 16.7812 16.7812 18.5561 18.5561 19.1403 19.1403 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 12349 PWs) bands (ev): -76.5829 -76.5829 -76.5813 -76.5813 -76.5581 -76.5581 -76.5574 -76.5574 -76.5562 -76.5562 -76.5562 -76.5562 -42.2843 -42.2843 -42.2804 -42.2804 -42.2661 -42.2661 -42.2620 -42.2620 -42.2141 -42.2141 -42.2088 -42.2088 -40.6636 -40.6636 -40.6574 -40.6574 -40.5853 -40.5853 -40.5795 -40.5795 -40.5688 -40.5688 -40.5598 -40.5598 -40.4435 -40.4435 -40.4396 -40.4396 -40.3757 -40.3757 -40.3751 -40.3751 -40.3709 -40.3709 -40.3685 -40.3685 -26.5765 -26.5765 -26.4259 -26.4259 -7.6662 -7.6662 -7.4995 -7.4995 -6.3294 -6.3294 -6.1838 -6.1838 -6.0688 -6.0688 -6.0000 -6.0000 5.7393 5.7393 8.3545 8.3545 9.4402 9.4402 10.0671 10.0671 10.5696 10.5696 10.6093 10.6093 11.4731 11.4731 11.5153 11.5153 11.9519 11.9519 12.1356 12.1356 12.1896 12.1896 12.2417 12.2417 12.2658 12.2658 12.3032 12.3032 12.6448 12.6448 12.6868 12.6868 12.7040 12.7040 12.7428 12.7428 12.7707 12.7707 13.4072 13.4072 13.4136 13.4136 13.4505 13.4505 13.5252 13.5252 13.7699 13.7699 13.8710 13.8710 14.0861 14.0861 14.1128 14.1128 14.1924 14.1924 14.2847 14.2847 14.3623 14.3623 14.3799 14.3799 14.4460 14.4460 14.4627 14.4627 14.5101 14.5101 14.5918 14.5918 14.7567 14.7567 14.7667 14.7667 14.9116 14.9116 14.9522 14.9522 15.2134 15.2134 15.3501 15.3501 15.3923 15.3923 15.6302 15.6302 15.6631 15.6631 15.7184 15.7184 15.7367 15.7367 15.8225 15.8225 16.0822 16.0822 16.4393 16.4393 16.4901 16.4901 16.6652 16.6652 17.1521 17.1521 17.2606 17.2606 17.6111 17.6111 17.9542 17.9542 20.1594 20.1594 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7425 0.7425 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1852 ( 12363 PWs) bands (ev): -76.5826 -76.5826 -76.5809 -76.5809 -76.5586 -76.5586 -76.5578 -76.5578 -76.5569 -76.5569 -76.5561 -76.5561 -42.2845 -42.2845 -42.2805 -42.2805 -42.2662 -42.2662 -42.2622 -42.2622 -42.2138 -42.2138 -42.2089 -42.2089 -40.6638 -40.6638 -40.6574 -40.6574 -40.5850 -40.5850 -40.5798 -40.5798 -40.5689 -40.5689 -40.5599 -40.5599 -40.4433 -40.4433 -40.4397 -40.4397 -40.3757 -40.3757 -40.3751 -40.3751 -40.3709 -40.3709 -40.3686 -40.3686 -26.5750 -26.5750 -26.4273 -26.4273 -7.6478 -7.6478 -7.5078 -7.5078 -6.2944 -6.2944 -6.1797 -6.1797 -6.0732 -6.0732 -6.0511 -6.0511 5.8106 5.8106 8.3537 8.3537 8.8496 8.8496 10.5665 10.5665 10.5915 10.5915 10.6778 10.6778 11.4301 11.4301 11.6244 11.6244 11.8500 11.8500 12.0672 12.0672 12.0940 12.0940 12.2180 12.2180 12.4198 12.4198 12.6399 12.6399 12.6654 12.6654 12.7334 12.7334 12.7558 12.7558 12.8908 12.8908 12.9415 12.9415 13.1639 13.1639 13.2370 13.2370 13.5467 13.5467 13.5817 13.5817 13.6144 13.6144 13.7311 13.7311 14.0070 14.0070 14.1572 14.1572 14.2001 14.2001 14.2617 14.2617 14.3527 14.3527 14.3716 14.3716 14.4266 14.4266 14.4603 14.4603 14.5462 14.5462 14.5924 14.5924 14.6941 14.6941 14.7653 14.7653 14.8639 14.8639 14.9100 14.9100 15.0596 15.0596 15.2470 15.2470 15.3205 15.3205 15.4238 15.4238 15.5783 15.5783 15.6611 15.6611 16.1232 16.1232 16.1651 16.1651 16.3294 16.3294 16.5407 16.5407 16.5701 16.5701 16.7315 16.7315 16.8999 16.8999 17.2685 17.2685 17.5422 17.5422 18.1249 18.1249 19.7611 19.7611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1961 0.1961 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3704 ( 12382 PWs) bands (ev): -76.5824 -76.5824 -76.5814 -76.5814 -76.5588 -76.5588 -76.5576 -76.5576 -76.5574 -76.5574 -76.5563 -76.5563 -42.2846 -42.2846 -42.2805 -42.2805 -42.2661 -42.2661 -42.2624 -42.2624 -42.2137 -42.2137 -42.2090 -42.2090 -40.6639 -40.6639 -40.6573 -40.6573 -40.5848 -40.5848 -40.5800 -40.5800 -40.5688 -40.5688 -40.5600 -40.5600 -40.4432 -40.4432 -40.4399 -40.4399 -40.3758 -40.3758 -40.3751 -40.3751 -40.3709 -40.3709 -40.3687 -40.3687 -26.5736 -26.5736 -26.4289 -26.4289 -7.6264 -7.6264 -7.5191 -7.5191 -6.2304 -6.2304 -6.1752 -6.1752 -6.1317 -6.1317 -6.0777 -6.0777 5.8903 5.8903 8.3529 8.3529 8.4935 8.4935 10.5633 10.5633 10.7698 10.7698 10.8408 10.8408 11.2952 11.2952 11.7436 11.7436 11.8533 11.8533 12.0051 12.0051 12.1289 12.1289 12.3020 12.3020 12.5588 12.5588 12.6363 12.6363 12.7963 12.7963 12.9065 12.9065 12.9131 12.9131 12.9273 12.9273 12.9653 12.9653 13.0982 13.0982 13.1986 13.1986 13.3540 13.3540 13.3983 13.3983 13.7388 13.7388 13.8127 13.8127 13.8497 13.8497 13.9298 13.9298 14.1144 14.1144 14.1493 14.1493 14.2476 14.2476 14.4177 14.4177 14.5159 14.5159 14.5309 14.5309 14.5990 14.5990 14.6281 14.6281 14.6566 14.6566 14.7410 14.7410 14.9051 14.9051 14.9514 14.9514 15.1234 15.1234 15.1434 15.1434 15.2144 15.2144 15.4495 15.4495 15.5978 15.5978 15.6226 15.6226 15.9714 15.9714 16.3854 16.3854 16.4401 16.4401 16.4764 16.4764 16.5071 16.5071 16.9242 16.9242 17.0434 17.0434 17.0860 17.0860 17.5983 17.5983 18.8457 18.8457 18.8881 18.8881 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9980 0.9980 0.7276 0.7276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 12350 PWs) bands (ev): -76.5786 -76.5786 -76.5768 -76.5768 -76.5623 -76.5623 -76.5617 -76.5617 -76.5569 -76.5569 -76.5559 -76.5559 -42.2789 -42.2789 -42.2751 -42.2751 -42.2599 -42.2599 -42.2557 -42.2557 -42.2236 -42.2236 -42.2185 -42.2185 -40.6493 -40.6493 -40.6431 -40.6431 -40.5940 -40.5940 -40.5874 -40.5874 -40.5702 -40.5702 -40.5618 -40.5618 -40.4330 -40.4330 -40.4299 -40.4299 -40.3903 -40.3903 -40.3888 -40.3888 -40.3735 -40.3735 -40.3717 -40.3717 -26.5761 -26.5761 -26.4255 -26.4255 -7.6660 -7.6660 -7.5053 -7.5053 -6.3282 -6.3282 -6.1917 -6.1917 -6.0767 -6.0767 -6.0034 -6.0034 6.2742 6.2742 7.7758 7.7758 9.7925 9.7925 10.4588 10.4588 10.7026 10.7026 10.8406 10.8406 11.3915 11.3915 11.6532 11.6532 11.7681 11.7681 12.2111 12.2111 12.2248 12.2248 12.2408 12.2408 12.3138 12.3138 12.3724 12.3724 12.6068 12.6068 12.6851 12.6851 12.8788 12.8788 12.8935 12.8935 12.9852 12.9852 13.2205 13.2205 13.2480 13.2480 13.3646 13.3646 13.4602 13.4602 13.4795 13.4795 13.5291 13.5291 13.6449 13.6449 13.8977 13.8977 13.9142 13.9142 14.0246 14.0246 14.0974 14.0974 14.1843 14.1843 14.2423 14.2423 14.3105 14.3105 14.4132 14.4132 14.4740 14.4740 14.6661 14.6661 14.7153 14.7153 14.7927 14.7927 15.0557 15.0557 15.1287 15.1287 15.2177 15.2177 15.2402 15.2402 15.5348 15.5348 15.5844 15.5844 15.6849 15.6849 15.7330 15.7330 15.7954 15.7954 16.3057 16.3057 16.8557 16.8557 16.9571 16.9571 17.1372 17.1372 17.3371 17.3371 17.5433 17.5433 18.2795 18.2795 18.5097 18.5097 19.6855 19.6855 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.6770 0.6770 0.2858 0.2858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1852 ( 12347 PWs) bands (ev): -76.5783 -76.5783 -76.5771 -76.5771 -76.5625 -76.5625 -76.5615 -76.5615 -76.5567 -76.5567 -76.5559 -76.5559 -42.2790 -42.2790 -42.2750 -42.2750 -42.2599 -42.2599 -42.2557 -42.2557 -42.2235 -42.2235 -42.2186 -42.2186 -40.6494 -40.6494 -40.6430 -40.6430 -40.5939 -40.5939 -40.5875 -40.5875 -40.5701 -40.5701 -40.5620 -40.5620 -40.4329 -40.4329 -40.4299 -40.4299 -40.3904 -40.3904 -40.3889 -40.3889 -40.3735 -40.3735 -40.3716 -40.3716 -26.5747 -26.5747 -26.4269 -26.4269 -7.6486 -7.6486 -7.5127 -7.5127 -6.2940 -6.2940 -6.1864 -6.1864 -6.0826 -6.0826 -6.0533 -6.0533 6.3278 6.3278 7.7791 7.7791 9.3430 9.3430 10.7030 10.7030 10.8242 10.8242 11.0232 11.0232 11.4410 11.4410 11.5829 11.5829 11.8322 11.8322 11.9785 11.9785 12.1501 12.1501 12.2925 12.2925 12.4763 12.4763 12.5629 12.5629 12.6269 12.6269 12.6852 12.6852 12.8717 12.8717 13.0242 13.0242 13.0396 13.0396 13.0735 13.0735 13.1897 13.1897 13.2492 13.2492 13.2568 13.2568 13.4109 13.4109 13.5102 13.5102 13.6965 13.6965 13.8851 13.8851 13.9189 13.9189 13.9777 13.9777 14.1017 14.1017 14.1639 14.1639 14.2688 14.2688 14.3040 14.3040 14.4624 14.4624 14.5698 14.5698 14.6274 14.6274 14.7271 14.7271 14.8484 14.8484 14.9173 14.9173 15.1819 15.1819 15.2042 15.2042 15.2763 15.2763 15.4416 15.4416 15.5077 15.5077 15.6121 15.6121 15.7413 15.7413 16.3352 16.3352 16.5201 16.5201 16.7571 16.7571 16.9806 16.9806 17.2897 17.2897 17.3130 17.3130 17.6898 17.6898 17.9814 17.9814 18.5768 18.5768 19.3911 19.3911 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9668 0.9668 0.8499 0.8499 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3704 ( 12318 PWs) bands (ev): -76.5779 -76.5779 -76.5769 -76.5769 -76.5622 -76.5622 -76.5613 -76.5613 -76.5564 -76.5564 -76.5557 -76.5557 -42.2790 -42.2790 -42.2749 -42.2749 -42.2598 -42.2598 -42.2557 -42.2557 -42.2233 -42.2233 -42.2186 -42.2186 -40.6494 -40.6494 -40.6428 -40.6428 -40.5937 -40.5937 -40.5875 -40.5875 -40.5699 -40.5699 -40.5620 -40.5620 -40.4327 -40.4327 -40.4300 -40.4300 -40.3903 -40.3903 -40.3888 -40.3888 -40.3735 -40.3735 -40.3715 -40.3715 -26.5733 -26.5733 -26.4284 -26.4284 -7.6284 -7.6284 -7.5227 -7.5227 -6.2317 -6.2317 -6.1801 -6.1801 -6.1334 -6.1334 -6.0874 -6.0874 6.3860 6.3860 7.7825 7.7825 9.0539 9.0539 10.8085 10.8085 11.0166 11.0166 11.1104 11.1104 11.4351 11.4351 11.5033 11.5033 11.6661 11.6661 12.1306 12.1306 12.1326 12.1326 12.4126 12.4126 12.5681 12.5681 12.6510 12.6510 12.7405 12.7405 12.8463 12.8463 12.8695 12.8695 12.9094 12.9094 12.9583 12.9583 13.0438 13.0438 13.0814 13.0814 13.1529 13.1529 13.2466 13.2466 13.3712 13.3712 13.4018 13.4018 13.6802 13.6802 13.7422 13.7422 13.9078 13.9078 14.0264 14.0264 14.0615 14.0615 14.1710 14.1710 14.2224 14.2224 14.2920 14.2920 14.3784 14.3784 14.6228 14.6228 14.7670 14.7670 14.8270 14.8270 14.8679 14.8679 14.9811 14.9811 15.1554 15.1554 15.2159 15.2159 15.2375 15.2375 15.2786 15.2786 15.4963 15.4963 15.6340 15.6340 16.2726 16.2726 16.3633 16.3633 16.5932 16.5932 16.7188 16.7188 16.7612 16.7612 17.2471 17.2471 17.5336 17.5336 17.9030 17.9030 18.0912 18.0912 18.6394 18.6394 18.9816 18.9816 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.7058 0.7058 0.3280 0.3280 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 12386 PWs) bands (ev): -76.5761 -76.5761 -76.5745 -76.5745 -76.5663 -76.5663 -76.5650 -76.5650 -76.5565 -76.5565 -76.5556 -76.5556 -42.2768 -42.2768 -42.2731 -42.2731 -42.2532 -42.2532 -42.2489 -42.2489 -42.2315 -42.2315 -42.2267 -42.2267 -40.6387 -40.6387 -40.6327 -40.6327 -40.6024 -40.6024 -40.5955 -40.5955 -40.5703 -40.5703 -40.5622 -40.5622 -40.4232 -40.4232 -40.4209 -40.4209 -40.4024 -40.4024 -40.4003 -40.4003 -40.3748 -40.3748 -40.3731 -40.3731 -26.5759 -26.5759 -26.4253 -26.4253 -7.6659 -7.6659 -7.5083 -7.5083 -6.3276 -6.3276 -6.1958 -6.1958 -6.0805 -6.0805 -6.0049 -6.0049 6.7989 6.7989 7.2733 7.2733 10.0480 10.0480 10.4131 10.4131 10.9872 10.9872 11.0034 11.0034 11.2336 11.2336 11.5720 11.5720 12.0082 12.0082 12.0695 12.0695 12.2237 12.2237 12.2596 12.2596 12.3698 12.3698 12.4179 12.4179 12.5053 12.5053 12.7947 12.7947 12.9092 12.9092 12.9460 12.9460 13.0422 13.0422 13.1296 13.1296 13.2495 13.2495 13.2876 13.2876 13.3317 13.3317 13.3807 13.3807 13.4195 13.4195 13.4537 13.4537 13.7861 13.7861 13.7966 13.7966 13.8581 13.8581 13.8842 13.8842 14.1044 14.1044 14.2322 14.2322 14.2398 14.2398 14.2599 14.2599 14.4662 14.4662 14.6512 14.6512 14.6726 14.6726 14.7492 14.7492 15.0445 15.0445 15.1377 15.1377 15.2940 15.2940 15.2992 15.2992 15.3141 15.3141 15.4924 15.4924 15.6932 15.6932 15.7387 15.7387 15.7434 15.7434 16.4860 16.4860 17.0866 17.0866 17.1679 17.1679 17.2562 17.2562 17.5788 17.5788 18.0393 18.0393 18.3575 18.3575 19.2249 19.2249 19.2746 19.2746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0077 0.0077 0.0052 0.0052 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1852 ( 12356 PWs) bands (ev): -76.5749 -76.5749 -76.5743 -76.5743 -76.5658 -76.5658 -76.5650 -76.5650 -76.5567 -76.5567 -76.5556 -76.5556 -42.2769 -42.2769 -42.2730 -42.2730 -42.2531 -42.2531 -42.2488 -42.2488 -42.2314 -42.2314 -42.2265 -42.2265 -40.6387 -40.6387 -40.6327 -40.6327 -40.6023 -40.6023 -40.5954 -40.5954 -40.5701 -40.5701 -40.5622 -40.5622 -40.4231 -40.4231 -40.4208 -40.4208 -40.4023 -40.4023 -40.4002 -40.4002 -40.3748 -40.3748 -40.3730 -40.3730 -26.5745 -26.5745 -26.4267 -26.4267 -7.6489 -7.6489 -7.5152 -7.5152 -6.2938 -6.2938 -6.1898 -6.1898 -6.0872 -6.0872 -6.0543 -6.0543 6.8330 6.8330 7.2928 7.2928 9.7628 9.7628 10.4804 10.4804 10.9806 10.9806 11.1130 11.1130 11.3456 11.3456 11.5671 11.5671 12.0617 12.0617 12.0715 12.0715 12.2432 12.2432 12.3045 12.3045 12.3858 12.3858 12.4133 12.4133 12.5971 12.5971 12.7247 12.7247 12.9149 12.9149 12.9922 12.9922 13.0382 13.0382 13.0670 13.0670 13.0835 13.0835 13.2265 13.2265 13.2967 13.2967 13.3194 13.3194 13.3559 13.3559 13.6182 13.6182 13.6634 13.6634 13.7901 13.7901 13.8161 13.8161 13.9141 13.9141 13.9812 13.9812 14.1889 14.1889 14.2590 14.2590 14.5035 14.5035 14.5737 14.5737 14.5952 14.5952 14.7171 14.7171 14.7553 14.7553 15.0138 15.0138 15.1336 15.1336 15.1513 15.1513 15.2382 15.2382 15.4815 15.4815 15.5732 15.5732 15.6004 15.6004 15.8622 15.8622 16.3824 16.3824 16.4116 16.4116 16.8938 16.8938 17.1829 17.1829 17.5709 17.5709 17.7524 17.7524 17.8990 17.8990 17.9335 17.9335 19.0525 19.0525 19.3276 19.3276 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9964 0.9964 0.3169 0.3169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3704 ( 12300 PWs) bands (ev): -76.5746 -76.5746 -76.5735 -76.5735 -76.5654 -76.5654 -76.5644 -76.5644 -76.5561 -76.5561 -76.5553 -76.5553 -42.2768 -42.2768 -42.2728 -42.2728 -42.2529 -42.2529 -42.2487 -42.2487 -42.2310 -42.2310 -42.2266 -42.2266 -40.6387 -40.6387 -40.6325 -40.6325 -40.6022 -40.6022 -40.5954 -40.5954 -40.5698 -40.5698 -40.5623 -40.5623 -40.4229 -40.4229 -40.4208 -40.4208 -40.4021 -40.4021 -40.4002 -40.4002 -40.3747 -40.3747 -40.3729 -40.3729 -26.5731 -26.5731 -26.4282 -26.4282 -7.6294 -7.6294 -7.5245 -7.5245 -6.2324 -6.2324 -6.1824 -6.1824 -6.1346 -6.1346 -6.0920 -6.0920 6.8690 6.8690 7.3126 7.3126 9.5579 9.5579 10.6271 10.6271 10.8783 10.8783 10.9643 10.9643 11.5489 11.5489 11.7703 11.7703 11.8567 11.8567 12.1808 12.1808 12.2286 12.2286 12.4262 12.4262 12.4881 12.4881 12.5991 12.5991 12.6219 12.6219 12.6262 12.6262 12.8596 12.8596 12.8917 12.8917 12.9869 12.9869 12.9998 12.9998 13.0443 13.0443 13.2236 13.2236 13.2357 13.2357 13.2983 13.2983 13.4156 13.4156 13.5307 13.5307 13.5891 13.5891 13.7537 13.7537 13.7542 13.7542 13.9725 13.9725 14.0168 14.0168 14.0624 14.0624 14.3055 14.3055 14.3519 14.3519 14.6072 14.6072 14.7275 14.7275 14.8761 14.8761 14.9281 14.9281 14.9685 14.9685 15.0961 15.0961 15.1812 15.1812 15.2233 15.2233 15.2616 15.2616 15.4548 15.4548 15.9187 15.9187 16.3722 16.3722 16.4378 16.4378 16.6657 16.6657 16.8279 16.8279 17.1213 17.1213 17.2324 17.2324 17.6908 17.6908 17.9720 17.9720 18.4669 18.4669 18.8313 18.8313 19.0870 19.0870 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9683 0.9683 0.5820 0.5820 0.0765 0.0765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 12359 PWs) bands (ev): -76.5801 -76.5801 -76.5785 -76.5785 -76.5610 -76.5610 -76.5604 -76.5604 -76.5564 -76.5564 -76.5562 -76.5562 -42.2801 -42.2801 -42.2761 -42.2761 -42.2621 -42.2621 -42.2579 -42.2579 -42.2209 -42.2209 -42.2157 -42.2157 -40.6534 -40.6534 -40.6470 -40.6470 -40.5913 -40.5913 -40.5848 -40.5848 -40.5700 -40.5700 -40.5614 -40.5614 -40.4363 -40.4363 -40.4329 -40.4329 -40.3855 -40.3855 -40.3842 -40.3842 -40.3734 -40.3734 -40.3714 -40.3714 -26.5762 -26.5762 -26.4256 -26.4256 -7.6661 -7.6661 -7.5039 -7.5039 -6.3285 -6.3285 -6.1897 -6.1897 -6.0747 -6.0747 -6.0026 -6.0026 6.1078 6.1078 7.9589 7.9589 9.6960 9.6960 10.3872 10.3872 10.6039 10.6039 10.7571 10.7571 11.4253 11.4253 11.6345 11.6345 11.7676 11.7676 12.2291 12.2291 12.2337 12.2337 12.2568 12.2568 12.2855 12.2855 12.3564 12.3564 12.6611 12.6611 12.7293 12.7293 12.7627 12.7627 12.8501 12.8501 12.8837 12.8837 13.2786 13.2786 13.3256 13.3256 13.3813 13.3813 13.4592 13.4592 13.6183 13.6183 13.6696 13.6696 13.7016 13.7016 13.8512 13.8512 13.9962 13.9962 14.0773 14.0773 14.1341 14.1341 14.2956 14.2956 14.3375 14.3375 14.3630 14.3630 14.4311 14.4311 14.5632 14.5632 14.6273 14.6273 14.6594 14.6594 15.0081 15.0081 15.0584 15.0584 15.1292 15.1292 15.1422 15.1422 15.4266 15.4266 15.5153 15.5153 15.5290 15.5290 15.6597 15.6597 15.7345 15.7345 15.8400 15.8400 16.0696 16.0696 16.8094 16.8094 16.8860 16.8860 17.0704 17.0704 17.1362 17.1362 17.4434 17.4434 18.2425 18.2425 18.2816 18.2816 19.8182 19.8182 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1852 ( 12353 PWs) bands (ev): -76.5795 -76.5795 -76.5783 -76.5783 -76.5612 -76.5612 -76.5604 -76.5604 -76.5568 -76.5568 -76.5561 -76.5561 -42.2802 -42.2802 -42.2762 -42.2762 -42.2621 -42.2621 -42.2580 -42.2580 -42.2207 -42.2207 -42.2157 -42.2157 -40.6535 -40.6535 -40.6470 -40.6470 -40.5911 -40.5911 -40.5849 -40.5849 -40.5699 -40.5699 -40.5616 -40.5616 -40.4362 -40.4362 -40.4330 -40.4330 -40.3855 -40.3855 -40.3842 -40.3842 -40.3734 -40.3734 -40.3714 -40.3714 -26.5748 -26.5748 -26.4270 -26.4270 -7.6484 -7.6484 -7.5115 -7.5115 -6.2941 -6.2941 -6.1847 -6.1847 -6.0801 -6.0801 -6.0530 -6.0530 6.1671 6.1671 7.9579 7.9579 9.1949 9.1949 10.6038 10.6038 10.8654 10.8654 10.8916 10.8916 11.4789 11.4789 11.6483 11.6483 11.8296 11.8296 11.8412 11.8412 12.1772 12.1772 12.3039 12.3039 12.4571 12.4571 12.6259 12.6259 12.6370 12.6370 12.6942 12.6942 12.8455 12.8455 12.9320 12.9320 13.0221 13.0221 13.1236 13.1236 13.1413 13.1413 13.3311 13.3311 13.3863 13.3863 13.4687 13.4687 13.5963 13.5963 13.7474 13.7474 13.8839 13.8839 13.9697 13.9697 14.0541 14.0541 14.2249 14.2249 14.2668 14.2668 14.3173 14.3173 14.3687 14.3687 14.4337 14.4337 14.5917 14.5917 14.6476 14.6476 14.7394 14.7394 14.8598 14.8598 15.0377 15.0377 15.1563 15.1563 15.1870 15.1870 15.3081 15.3081 15.4301 15.4301 15.4720 15.4720 15.6200 15.6200 15.6506 15.6506 16.0882 16.0882 16.5161 16.5161 16.9394 16.9394 16.9560 16.9560 17.0767 17.0767 17.2861 17.2861 17.3624 17.3624 18.1523 18.1523 18.2611 18.2611 19.5599 19.5599 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.9525 0.9525 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3704 ( 12324 PWs) bands (ev): -76.5792 -76.5792 -76.5782 -76.5782 -76.5610 -76.5610 -76.5602 -76.5602 -76.5564 -76.5564 -76.5557 -76.5557 -42.2802 -42.2802 -42.2760 -42.2760 -42.2620 -42.2620 -42.2580 -42.2580 -42.2205 -42.2205 -42.2158 -42.2158 -40.6535 -40.6535 -40.6469 -40.6469 -40.5909 -40.5909 -40.5850 -40.5850 -40.5698 -40.5698 -40.5616 -40.5616 -40.4360 -40.4360 -40.4331 -40.4331 -40.3855 -40.3855 -40.3842 -40.3842 -40.3733 -40.3733 -40.3713 -40.3713 -26.5734 -26.5734 -26.4285 -26.4285 -7.6279 -7.6279 -7.5218 -7.5218 -6.2313 -6.2313 -6.1790 -6.1790 -6.1327 -6.1327 -6.0852 -6.0852 6.2321 6.2321 7.9569 7.9569 8.8820 8.8820 10.6100 10.6100 11.1256 11.1256 11.1745 11.1745 11.3951 11.3951 11.5712 11.5712 11.5802 11.5802 12.0376 12.0376 12.1054 12.1054 12.4804 12.4804 12.5107 12.5107 12.6698 12.6698 12.7194 12.7194 12.8465 12.8465 12.8513 12.8513 12.9775 12.9775 12.9970 12.9970 13.0670 13.0670 13.1867 13.1867 13.1922 13.1922 13.3007 13.3007 13.3359 13.3359 13.4666 13.4666 13.7953 13.7953 13.8147 13.8147 13.8905 13.8905 13.9198 13.9198 14.1551 14.1551 14.2686 14.2686 14.3150 14.3150 14.3687 14.3687 14.5021 14.5021 14.6883 14.6883 14.7440 14.7440 14.8652 14.8652 14.9285 14.9285 15.0112 15.0112 15.1512 15.1512 15.1856 15.1856 15.2271 15.2271 15.2539 15.2539 15.4811 15.4811 15.5334 15.5334 15.7868 15.7868 16.3549 16.3549 16.5968 16.5968 16.8293 16.8293 17.0584 17.0584 17.2559 17.2559 17.2785 17.2785 17.3819 17.3819 18.2120 18.2120 18.4744 18.4744 19.1426 19.1426 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.9567 0.9567 0.5123 0.5123 0.1278 0.1278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 12357 PWs) bands (ev): -76.5754 -76.5754 -76.5738 -76.5738 -76.5658 -76.5658 -76.5649 -76.5649 -76.5565 -76.5565 -76.5559 -76.5559 -42.2767 -42.2767 -42.2729 -42.2729 -42.2535 -42.2535 -42.2490 -42.2490 -42.2312 -42.2312 -42.2264 -42.2264 -40.6385 -40.6385 -40.6322 -40.6322 -40.6031 -40.6031 -40.5961 -40.5961 -40.5699 -40.5699 -40.5618 -40.5618 -40.4242 -40.4242 -40.4217 -40.4217 -40.4000 -40.4000 -40.3979 -40.3979 -40.3760 -40.3760 -40.3743 -40.3743 -26.5759 -26.5759 -26.4253 -26.4253 -7.6659 -7.6659 -7.5082 -7.5082 -6.3275 -6.3275 -6.1957 -6.1957 -6.0804 -6.0804 -6.0052 -6.0052 6.6924 6.6924 7.4463 7.4463 10.0955 10.0955 10.3654 10.3654 10.7715 10.7715 10.8660 10.8660 11.1247 11.1247 11.7530 11.7530 11.9508 11.9508 12.2361 12.2361 12.2980 12.2980 12.3119 12.3119 12.4022 12.4022 12.4319 12.4319 12.5822 12.5822 12.6971 12.6971 12.8279 12.8279 12.9257 12.9257 12.9650 12.9650 13.0223 13.0223 13.2149 13.2149 13.2816 13.2816 13.4381 13.4381 13.4626 13.4626 13.5036 13.5036 13.5480 13.5480 13.7162 13.7162 13.8159 13.8159 13.9363 13.9363 13.9782 13.9782 14.1011 14.1011 14.1424 14.1424 14.2613 14.2613 14.3224 14.3224 14.4154 14.4154 14.5507 14.5507 14.7310 14.7310 14.8410 14.8410 15.1179 15.1179 15.1810 15.1810 15.1996 15.1996 15.3106 15.3106 15.3820 15.3820 15.4234 15.4234 15.6319 15.6319 15.7371 15.7371 15.7964 15.7964 16.4270 16.4270 16.8255 16.8255 17.2094 17.2094 17.2258 17.2258 17.5020 17.5020 18.0601 18.0601 18.5025 18.5025 19.2096 19.2096 19.2383 19.2383 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9689 0.9689 0.8878 0.8878 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1852 ( 12339 PWs) bands (ev): -76.5748 -76.5748 -76.5738 -76.5738 -76.5657 -76.5657 -76.5647 -76.5647 -76.5564 -76.5564 -76.5560 -76.5560 -42.2768 -42.2768 -42.2728 -42.2728 -42.2534 -42.2534 -42.2490 -42.2490 -42.2311 -42.2311 -42.2263 -42.2263 -40.6385 -40.6385 -40.6321 -40.6321 -40.6031 -40.6031 -40.5961 -40.5961 -40.5697 -40.5697 -40.5619 -40.5619 -40.4241 -40.4241 -40.4217 -40.4217 -40.3999 -40.3999 -40.3979 -40.3979 -40.3761 -40.3761 -40.3743 -40.3743 -26.5745 -26.5745 -26.4267 -26.4267 -7.6489 -7.6489 -7.5152 -7.5152 -6.2937 -6.2937 -6.1898 -6.1898 -6.0868 -6.0868 -6.0549 -6.0549 6.7306 6.7306 7.4574 7.4574 9.7467 9.7467 10.4168 10.4168 10.7701 10.7701 11.2132 11.2132 11.2289 11.2289 11.7269 11.7269 11.9842 11.9842 12.1307 12.1307 12.2048 12.2048 12.3169 12.3169 12.4514 12.4514 12.5012 12.5012 12.6265 12.6265 12.7009 12.7009 12.8779 12.8779 12.9279 12.9279 12.9753 12.9753 13.0042 13.0042 13.1142 13.1142 13.2366 13.2366 13.2803 13.2803 13.4025 13.4025 13.4582 13.4582 13.5928 13.5928 13.6466 13.6466 13.7425 13.7425 13.8687 13.8687 13.9711 13.9711 14.1205 14.1205 14.2014 14.2014 14.2550 14.2550 14.5025 14.5025 14.5485 14.5485 14.6027 14.6027 14.7454 14.7454 14.8488 14.8488 15.0162 15.0162 15.1347 15.1347 15.1904 15.1904 15.2579 15.2579 15.3484 15.3484 15.4395 15.4395 15.6093 15.6093 15.7918 15.7918 16.1205 16.1205 16.5604 16.5604 16.9302 16.9302 17.2384 17.2384 17.5261 17.5261 17.7304 17.7304 17.9103 17.9103 18.1266 18.1266 18.9245 18.9245 19.0777 19.0777 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9398 0.9398 0.0981 0.0981 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.3704 ( 12348 PWs) bands (ev): -76.5749 -76.5749 -76.5741 -76.5741 -76.5655 -76.5655 -76.5646 -76.5646 -76.5565 -76.5565 -76.5564 -76.5564 -42.2770 -42.2770 -42.2727 -42.2727 -42.2534 -42.2534 -42.2490 -42.2490 -42.2310 -42.2310 -42.2265 -42.2265 -40.6386 -40.6386 -40.6321 -40.6321 -40.6031 -40.6031 -40.5962 -40.5962 -40.5696 -40.5696 -40.5620 -40.5620 -40.4240 -40.4240 -40.4218 -40.4218 -40.4000 -40.4000 -40.3979 -40.3979 -40.3762 -40.3762 -40.3743 -40.3743 -26.5731 -26.5731 -26.4282 -26.4282 -7.6294 -7.6294 -7.5245 -7.5245 -6.2320 -6.2320 -6.1827 -6.1827 -6.1339 -6.1339 -6.0927 -6.0927 6.7711 6.7711 7.4684 7.4684 9.5183 9.5183 10.4679 10.4679 10.7429 10.7429 11.3734 11.3734 11.5418 11.5418 11.6162 11.6162 11.7075 11.7075 12.2221 12.2221 12.2934 12.2934 12.3730 12.3730 12.5213 12.5213 12.5782 12.5782 12.6940 12.6940 12.7174 12.7174 12.8634 12.8634 12.8875 12.8875 12.9652 12.9652 12.9735 12.9735 13.0170 13.0170 13.0338 13.0338 13.2259 13.2259 13.3101 13.3101 13.5324 13.5324 13.5754 13.5754 13.6662 13.6662 13.6733 13.6733 13.7582 13.7582 13.9792 13.9792 14.0135 14.0135 14.1670 14.1670 14.3298 14.3298 14.5255 14.5255 14.6675 14.6675 14.7107 14.7107 14.8878 14.8878 14.9320 14.9320 14.9981 14.9981 15.0659 15.0659 15.1706 15.1706 15.2229 15.2229 15.2930 15.2930 15.4382 15.4382 15.4785 15.4785 15.7656 15.7656 16.6524 16.6524 16.9535 16.9535 17.1009 17.1009 17.3105 17.3105 17.3382 17.3382 17.7192 17.7192 18.0134 18.0134 18.1571 18.1571 18.2528 18.2528 18.8453 18.8453 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9852 0.9852 0.5877 0.5877 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 12348 PWs) bands (ev): -76.5704 -76.5704 -76.5704 -76.5704 -76.5692 -76.5692 -76.5692 -76.5692 -76.5565 -76.5565 -76.5564 -76.5564 -42.2759 -42.2759 -42.2718 -42.2718 -42.2468 -42.2468 -42.2418 -42.2418 -42.2385 -42.2385 -42.2338 -42.2338 -40.6290 -40.6290 -40.6225 -40.6225 -40.6123 -40.6123 -40.6049 -40.6049 -40.5694 -40.5694 -40.5614 -40.5614 -40.4153 -40.4153 -40.4142 -40.4142 -40.4085 -40.4085 -40.4049 -40.4049 -40.3781 -40.3781 -40.3765 -40.3765 -26.5758 -26.5758 -26.4252 -26.4252 -7.6659 -7.6659 -7.5097 -7.5097 -6.3272 -6.3272 -6.1977 -6.1977 -6.0821 -6.0821 -6.0063 -6.0063 7.1118 7.1118 7.1356 7.1356 10.1311 10.1311 10.5925 10.5925 10.5934 10.5934 10.8156 10.8156 10.8399 10.8399 11.8620 11.8620 12.1407 12.1407 12.1467 12.1467 12.4888 12.4888 12.5040 12.5040 12.5081 12.5081 12.5411 12.5411 12.5572 12.5572 12.5739 12.5739 12.7989 12.7989 12.8154 12.8154 12.8230 12.8230 12.8744 12.8744 13.1996 13.1996 13.2103 13.2103 13.4667 13.4667 13.5007 13.5007 13.5797 13.5797 13.6122 13.6122 13.6516 13.6516 13.6989 13.6989 13.7758 13.7758 14.0631 14.0631 14.1310 14.1310 14.2141 14.2141 14.3279 14.3279 14.3408 14.3408 14.3668 14.3668 14.3768 14.3768 14.4193 14.4193 15.0174 15.0174 15.1029 15.1029 15.1840 15.1840 15.2126 15.2126 15.2397 15.2397 15.4891 15.4891 15.5210 15.5210 15.6822 15.6822 15.6847 15.6847 15.7385 15.7385 16.1323 16.1323 16.7787 16.7787 17.3731 17.3731 17.3806 17.3806 17.3850 17.3850 18.8315 18.8315 18.8327 18.8327 19.3097 19.3097 19.3431 19.3431 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9614 0.9614 0.7532 0.7532 0.2937 0.2937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1852 ( 12336 PWs) bands (ev): -76.5702 -76.5702 -76.5702 -76.5702 -76.5691 -76.5691 -76.5691 -76.5691 -76.5567 -76.5567 -76.5560 -76.5560 -42.2759 -42.2759 -42.2717 -42.2717 -42.2468 -42.2468 -42.2418 -42.2418 -42.2383 -42.2383 -42.2338 -42.2338 -40.6290 -40.6290 -40.6226 -40.6226 -40.6123 -40.6123 -40.6048 -40.6048 -40.5692 -40.5692 -40.5615 -40.5615 -40.4152 -40.4152 -40.4142 -40.4142 -40.4084 -40.4084 -40.4050 -40.4050 -40.3781 -40.3781 -40.3764 -40.3764 -26.5744 -26.5744 -26.4266 -26.4266 -7.6491 -7.6491 -7.5164 -7.5164 -6.2935 -6.2935 -6.1914 -6.1914 -6.0886 -6.0886 -6.0561 -6.0561 7.1329 7.1329 7.1563 7.1563 10.1626 10.1626 10.2917 10.2917 10.2999 10.2999 11.1958 11.1958 11.2154 11.2154 11.9609 11.9609 12.1216 12.1216 12.1506 12.1506 12.2705 12.2705 12.2783 12.2783 12.4691 12.4691 12.5059 12.5059 12.6602 12.6602 12.6929 12.6929 12.8587 12.8587 12.8649 12.8649 12.8685 12.8685 12.9567 12.9567 13.0839 13.0839 13.0977 13.0977 13.2845 13.2845 13.4945 13.4945 13.4977 13.4977 13.5484 13.5484 13.5721 13.5721 13.5848 13.5848 13.9515 13.9515 14.0285 14.0285 14.0729 14.0729 14.1685 14.1685 14.3307 14.3307 14.4122 14.4122 14.5394 14.5394 14.6204 14.6204 14.6370 14.6370 14.8723 14.8723 15.1604 15.1604 15.1619 15.1619 15.1889 15.1889 15.2305 15.2305 15.2359 15.2359 15.2891 15.2891 15.6172 15.6172 15.7249 15.7249 16.3177 16.3177 16.3300 16.3300 16.9551 16.9551 17.4958 17.4958 17.4965 17.4965 17.6383 17.6383 18.5524 18.5524 18.5590 18.5590 18.7019 18.7019 18.7250 18.7250 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.9922 0.9922 0.9457 0.9457 0.4491 0.4491 0.3544 0.3544 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3704 ( 12372 PWs) bands (ev): -76.5702 -76.5702 -76.5702 -76.5702 -76.5695 -76.5695 -76.5695 -76.5695 -76.5571 -76.5571 -76.5568 -76.5568 -42.2761 -42.2761 -42.2719 -42.2719 -42.2468 -42.2468 -42.2419 -42.2419 -42.2383 -42.2383 -42.2340 -42.2340 -40.6290 -40.6290 -40.6228 -40.6228 -40.6125 -40.6125 -40.6048 -40.6048 -40.5692 -40.5692 -40.5617 -40.5617 -40.4152 -40.4152 -40.4143 -40.4143 -40.4085 -40.4085 -40.4052 -40.4052 -40.3783 -40.3783 -40.3764 -40.3764 -26.5730 -26.5730 -26.4280 -26.4280 -7.6299 -7.6299 -7.5254 -7.5254 -6.2320 -6.2320 -6.1842 -6.1842 -6.1336 -6.1336 -6.0959 -6.0959 7.1547 7.1547 7.1776 7.1776 10.1305 10.1305 10.1440 10.1440 10.1980 10.1980 11.6409 11.6409 11.6576 11.6576 11.6640 11.6640 11.7012 11.7012 12.0806 12.0806 12.4130 12.4130 12.5171 12.5171 12.5803 12.5803 12.5806 12.5806 12.6652 12.6652 12.6836 12.6836 12.7373 12.7373 12.7632 12.7632 12.8874 12.8874 12.9250 12.9250 12.9569 12.9569 13.0137 13.0137 13.0651 13.0651 13.4050 13.4050 13.5344 13.5344 13.5992 13.5992 13.7073 13.7073 13.7154 13.7154 13.7414 13.7414 13.7632 13.7632 14.0749 14.0749 14.2811 14.2811 14.3317 14.3317 14.4369 14.4369 14.6739 14.6739 14.8285 14.8285 14.8296 14.8296 14.9859 14.9859 14.9869 14.9869 15.0009 15.0009 15.2120 15.2120 15.2247 15.2247 15.2809 15.2809 15.3141 15.3141 15.3286 15.3286 15.4633 15.4633 17.1125 17.1125 17.1166 17.1166 17.4178 17.4178 17.4422 17.4422 17.6697 17.6697 17.6992 17.6992 17.7017 17.7017 17.7122 17.7122 18.5032 18.5032 18.5308 18.5308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7605 0.7605 0.5560 0.5560 0.0197 0.0197 0.0018 0.0018 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.2278 ev ! total energy = -1988.46011498 Ry Harris-Foulkes estimate = -1988.46011498 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1101.47411500 Ry hartree contribution = 639.88426304 Ry xc contribution = -277.05497002 Ry ewald contribution = -1249.81392968 Ry smearing contrib. (-TS) = -0.00136332 Ry convergence has been achieved in 16 iterations Writing output data file YFeCo3B.save init_run : 8.09s CPU 8.24s WALL ( 1 calls) electrons : 335.60s CPU 337.76s WALL ( 1 calls) Called by init_run: wfcinit : 7.65s CPU 7.74s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 290.91s CPU 292.72s WALL ( 16 calls) sum_band : 41.97s CPU 42.26s WALL ( 16 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.10s WALL ( 17 calls) newd : 2.55s CPU 2.58s WALL ( 17 calls) mix_rho : 0.12s CPU 0.12s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.88s WALL ( 693 calls) cegterg : 277.72s CPU 279.41s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.97s WALL ( 336 calls) addusdens : 1.29s CPU 1.29s WALL ( 16 calls) Called by *egterg: h_psi : 177.14s CPU 178.29s WALL ( 1234 calls) s_psi : 15.29s CPU 15.32s WALL ( 1234 calls) g_psi : 0.36s CPU 0.37s WALL ( 877 calls) cdiaghg : 51.35s CPU 51.98s WALL ( 1213 calls) cegterg:over : 13.75s CPU 13.72s WALL ( 877 calls) cegterg:upda : 10.81s CPU 10.76s WALL ( 877 calls) cegterg:last : 5.03s CPU 5.08s WALL ( 336 calls) cdiaghg:chol : 3.38s CPU 3.43s WALL ( 1213 calls) cdiaghg:inve : 2.59s CPU 2.56s WALL ( 1213 calls) cdiaghg:para : 4.50s CPU 4.61s WALL ( 2426 calls) Called by h_psi: h_psi:vloc : 139.78s CPU 140.87s WALL ( 1234 calls) h_psi:vnl : 36.56s CPU 36.59s WALL ( 1234 calls) add_vuspsi : 19.38s CPU 19.41s WALL ( 1234 calls) General routines calbec : 24.10s CPU 24.18s WALL ( 1570 calls) fft : 0.20s CPU 0.23s WALL ( 511 calls) ffts : 0.04s CPU 0.05s WALL ( 132 calls) fftw : 159.16s CPU 160.39s WALL ( 690184 calls) interpolate : 0.11s CPU 0.11s WALL ( 132 calls) Parallel routines fft_scatter : 43.34s CPU 43.60s WALL ( 690827 calls) PWSCF : 5m52.54s CPU 5m57.89s WALL This run was terminated on: 14:24:12 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=