Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:38 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 17 5 3316 899 135 Max 43 18 6 3331 926 142 Sum 3079 1285 367 239259 66003 9935 bravais-lattice index = 14 lattice parameter (alat) = 10.1535 a.u. unit-cell volume = 1570.9311 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.153498 celldm(2)= 1.000000 celldm(3)= 1.732924 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 1.732924 ) 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 0.577059 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8664619 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8664619 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8664619 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8664619 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8664619 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8664619 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8664619 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8664619 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8664619 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8664619 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8664619 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8664619 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1923531), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1923531), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1923531), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1923531), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1923531), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1923531), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1923531), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 239259 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 66003 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 238, 144) NL pseudopotentials 0.74 Mb ( 119, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3321) G-vector shells 0.01 Mb ( 1609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 238, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.79 Mb ( 408, 2, 144) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 119.97919, renormalised to 120.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 66.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 28.9 secs total energy = -821.62473912 Ry Harris-Foulkes estimate = -822.51192268 Ry estimated scf accuracy < 1.23582496 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.9 total cpu time spent up to now is 42.8 secs total energy = -821.93241658 Ry Harris-Foulkes estimate = -823.07461973 Ry estimated scf accuracy < 2.64381358 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.6 total cpu time spent up to now is 53.7 secs total energy = -822.39301535 Ry Harris-Foulkes estimate = -822.39642923 Ry estimated scf accuracy < 0.01108294 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.24E-06, avg # of iterations = 20.1 total cpu time spent up to now is 84.0 secs total energy = -822.42916236 Ry Harris-Foulkes estimate = -822.44396711 Ry estimated scf accuracy < 0.05527535 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 6.1 total cpu time spent up to now is 96.2 secs total energy = -822.43200616 Ry Harris-Foulkes estimate = -822.43652383 Ry estimated scf accuracy < 0.01720492 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 1.6 total cpu time spent up to now is 103.4 secs total energy = -822.43183199 Ry Harris-Foulkes estimate = -822.43342413 Ry estimated scf accuracy < 0.00306446 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 6.1 total cpu time spent up to now is 120.0 secs total energy = -822.43290874 Ry Harris-Foulkes estimate = -822.43378396 Ry estimated scf accuracy < 0.00205122 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 2.6 total cpu time spent up to now is 127.8 secs total energy = -822.43333233 Ry Harris-Foulkes estimate = -822.43334546 Ry estimated scf accuracy < 0.00004508 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 5.1 total cpu time spent up to now is 143.4 secs total energy = -822.43339117 Ry Harris-Foulkes estimate = -822.43341266 Ry estimated scf accuracy < 0.00008686 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 1.1 total cpu time spent up to now is 150.3 secs total energy = -822.43338702 Ry Harris-Foulkes estimate = -822.43339500 Ry estimated scf accuracy < 0.00002415 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.7 total cpu time spent up to now is 158.9 secs total energy = -822.43339103 Ry Harris-Foulkes estimate = -822.43339117 Ry estimated scf accuracy < 0.00000043 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 5.1 total cpu time spent up to now is 175.0 secs total energy = -822.43339370 Ry Harris-Foulkes estimate = -822.43339377 Ry estimated scf accuracy < 0.00000141 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 1.0 total cpu time spent up to now is 181.9 secs total energy = -822.43339328 Ry Harris-Foulkes estimate = -822.43339371 Ry estimated scf accuracy < 0.00000122 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 3.1 total cpu time spent up to now is 191.3 secs total energy = -822.43339343 Ry Harris-Foulkes estimate = -822.43339343 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 4.2 total cpu time spent up to now is 205.3 secs total energy = -822.43339344 Ry Harris-Foulkes estimate = -822.43339344 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 1.0 total cpu time spent up to now is 212.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8173 PWs) bands (ev): -27.8616 -27.8616 -27.8508 -27.8508 -27.8056 -27.8056 -27.7950 -27.7950 -9.2174 -9.2174 -9.1998 -9.1998 -9.0955 -9.0955 -9.0469 -9.0469 -8.8749 -8.8749 -8.8638 -8.8638 -8.8251 -8.8251 -8.7415 -8.7415 -8.7291 -8.7291 -8.6693 -8.6693 -8.6655 -8.6655 -8.6531 -8.6531 4.5338 4.5338 5.3771 5.3771 6.7881 6.7881 6.9291 6.9291 7.3397 7.3397 7.3835 7.3835 7.5280 7.5280 7.5899 7.5899 7.7193 7.7193 7.8651 7.8651 8.1111 8.1111 8.1934 8.1934 8.3402 8.3402 8.4281 8.4281 8.5157 8.5157 8.5457 8.5457 8.7364 8.7364 9.0185 9.0185 9.2295 9.2295 9.3806 9.3806 9.6108 9.6108 9.7817 9.7817 10.0830 10.0830 10.1020 10.1020 10.1371 10.1371 10.3528 10.3528 10.9077 10.9077 11.1674 11.1674 11.1699 11.1699 11.2788 11.2788 11.3150 11.3150 11.3682 11.3682 11.4036 11.4036 11.6267 11.6267 11.7799 11.7799 11.8717 11.8717 12.0090 12.0090 12.1773 12.1773 12.4499 12.4499 12.7670 12.7670 12.8643 12.8643 12.8690 12.8690 12.9909 12.9909 13.1802 13.1802 13.2739 13.2739 13.5619 13.5619 13.7497 13.7497 13.7943 13.7943 13.8546 13.8546 13.8559 13.8559 14.5114 14.5114 14.7913 14.7913 15.2170 15.2170 15.6351 15.6351 15.6837 15.6837 15.7030 15.7030 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 0.9749 0.9749 0.9650 0.9650 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1924 ( 8228 PWs) bands (ev): -27.8593 -27.8593 -27.8539 -27.8539 -27.8025 -27.8025 -27.7973 -27.7973 -9.2138 -9.2138 -9.2052 -9.2052 -9.0832 -9.0832 -9.0593 -9.0593 -8.8723 -8.8723 -8.8667 -8.8667 -8.8096 -8.8096 -8.7745 -8.7745 -8.7016 -8.7016 -8.6783 -8.6783 -8.6624 -8.6624 -8.6561 -8.6561 4.7061 4.7061 5.1140 5.1140 7.0215 7.0215 7.0392 7.0392 7.3883 7.3883 7.4096 7.4096 7.4203 7.4203 7.4263 7.4263 7.5261 7.5261 7.5810 7.5810 8.1942 8.1942 8.2478 8.2478 8.3112 8.3112 8.5316 8.5316 8.5413 8.5413 8.5613 8.5613 8.6791 8.6791 8.9586 8.9586 9.1907 9.1907 9.2573 9.2573 9.8557 9.8557 10.1214 10.1214 10.2423 10.2423 10.4436 10.4436 10.5508 10.5508 10.6221 10.6221 10.8787 10.8787 11.0009 11.0009 11.1229 11.1229 11.1364 11.1364 11.2399 11.2399 11.3212 11.3212 11.3991 11.3991 11.4502 11.4502 11.6415 11.6415 11.7956 11.7956 11.8349 11.8349 11.8734 11.8734 12.0967 12.0967 12.2907 12.2907 12.4070 12.4070 12.4749 12.4749 13.5762 13.5762 13.6074 13.6074 13.6840 13.6840 13.8304 13.8304 13.8439 13.8439 14.0548 14.0548 14.0642 14.0642 14.1020 14.1020 14.4811 14.4811 14.5835 14.5835 14.8592 14.8592 15.1381 15.1381 15.7743 15.7743 15.7932 15.7932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8237 PWs) bands (ev): -27.8583 -27.8583 -27.8475 -27.8475 -27.8089 -27.8089 -27.7983 -27.7983 -9.2119 -9.2119 -9.1961 -9.1961 -9.1066 -9.1066 -9.0661 -9.0661 -8.8643 -8.8643 -8.8569 -8.8569 -8.8225 -8.8225 -8.7462 -8.7462 -8.7266 -8.7266 -8.6723 -8.6723 -8.6645 -8.6645 -8.6515 -8.6515 4.7724 4.7724 5.6206 5.6206 6.8684 6.8684 7.1077 7.1077 7.3959 7.3959 7.5520 7.5520 7.5805 7.5805 7.7709 7.7709 7.8585 7.8585 7.9489 7.9489 8.1719 8.1719 8.2439 8.2439 8.3970 8.3970 8.4515 8.4515 8.4963 8.4963 8.5738 8.5738 8.7895 8.7895 9.1329 9.1329 9.2157 9.2157 9.4479 9.4479 9.5847 9.5847 9.6740 9.6740 10.0118 10.0118 10.0370 10.0370 10.0579 10.0579 10.2895 10.2895 10.6862 10.6862 10.7176 10.7176 10.9736 10.9736 11.0864 11.0864 11.1560 11.1560 11.2927 11.2927 11.3783 11.3783 11.4380 11.4380 11.5137 11.5137 11.7331 11.7331 11.8126 11.8126 12.2174 12.2174 12.2826 12.2826 12.3430 12.3430 12.4365 12.4365 12.6113 12.6113 12.7474 12.7474 12.8590 12.8590 13.2033 13.2033 13.4053 13.4053 13.5341 13.5341 13.6659 13.6659 13.9445 13.9445 14.4876 14.4876 14.6152 14.6152 15.0986 15.0986 15.3968 15.3968 15.6220 15.6220 15.7301 15.7301 15.7887 15.7887 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 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1924 ( 8262 PWs) bands (ev): -27.8560 -27.8560 -27.8507 -27.8507 -27.8058 -27.8058 -27.8006 -27.8006 -9.2086 -9.2086 -9.2008 -9.2008 -9.0960 -9.0960 -9.0760 -9.0760 -8.8639 -8.8639 -8.8601 -8.8601 -8.8067 -8.8067 -8.7735 -8.7735 -8.7040 -8.7040 -8.6816 -8.6816 -8.6607 -8.6607 -8.6543 -8.6543 4.9421 4.9421 5.3492 5.3492 7.1034 7.1034 7.2128 7.2128 7.4380 7.4380 7.4753 7.4753 7.5678 7.5678 7.6055 7.6055 7.6560 7.6560 7.7515 7.7515 8.2463 8.2463 8.3060 8.3060 8.3580 8.3580 8.5349 8.5349 8.5788 8.5788 8.5868 8.5868 8.6975 8.6975 8.9324 8.9324 9.2337 9.2337 9.2471 9.2471 9.8644 9.8644 10.0076 10.0076 10.1840 10.1840 10.3329 10.3329 10.4233 10.4233 10.4564 10.4564 10.6422 10.6422 10.7697 10.7697 10.9010 10.9010 11.0284 11.0284 11.1486 11.1486 11.2291 11.2291 11.2440 11.2440 11.3196 11.3196 11.4252 11.4252 11.6647 11.6647 11.7626 11.7626 11.8128 11.8128 12.1259 12.1259 12.1416 12.1416 12.3155 12.3155 12.3767 12.3767 12.7561 12.7561 12.9281 12.9281 13.0316 13.0316 13.2831 13.2831 13.9163 13.9163 14.0704 14.0704 14.3514 14.3514 14.6130 14.6130 14.7761 14.7761 14.9363 14.9363 15.1471 15.1471 15.2839 15.2839 15.7896 15.7896 15.8218 15.8218 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 0.2626 0.2626 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8267 PWs) bands (ev): -27.8496 -27.8496 -27.8390 -27.8390 -27.8174 -27.8174 -27.8069 -27.8069 -9.1978 -9.1978 -9.1839 -9.1839 -9.1323 -9.1323 -9.1033 -9.1033 -8.8624 -8.8624 -8.8354 -8.8354 -8.8109 -8.8109 -8.7588 -8.7588 -8.7181 -8.7181 -8.6775 -8.6775 -8.6635 -8.6635 -8.6472 -8.6472 5.3797 5.3797 6.2077 6.2077 7.0515 7.0515 7.3925 7.3925 7.6496 7.6496 7.7485 7.7485 7.9792 7.9792 7.9939 7.9939 8.1938 8.1938 8.2879 8.2879 8.3494 8.3494 8.4139 8.4139 8.4637 8.4637 8.5842 8.5842 8.6330 8.6330 8.7413 8.7413 8.9139 8.9139 9.1636 9.1636 9.2205 9.2205 9.3377 9.3377 9.4698 9.4698 9.6273 9.6273 9.7827 9.7827 9.8984 9.8984 9.9523 9.9523 10.0482 10.0482 10.1396 10.1396 10.2265 10.2265 10.4473 10.4473 10.4695 10.4695 10.6728 10.6728 10.7349 10.7349 10.7682 10.7682 10.9645 10.9645 11.1462 11.1462 11.2223 11.2223 11.4662 11.4662 11.6026 11.6026 11.7334 11.7334 11.8849 11.8849 12.0629 12.0629 12.4088 12.4088 12.5871 12.5871 12.6747 12.6747 12.9709 12.9709 13.3212 13.3212 13.7813 13.7813 14.2784 14.2784 14.3698 14.3698 14.4982 14.4982 15.1748 15.1748 15.2814 15.2814 15.4172 15.4172 15.5191 15.5191 15.9244 15.9244 16.0114 16.0114 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 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1924 ( 8275 PWs) bands (ev): -27.8475 -27.8475 -27.8424 -27.8424 -27.8140 -27.8140 -27.8090 -27.8090 -9.1948 -9.1948 -9.1881 -9.1881 -9.1242 -9.1242 -9.1099 -9.1099 -8.8586 -8.8586 -8.8467 -8.8467 -8.7953 -8.7953 -8.7715 -8.7715 -8.7066 -8.7066 -8.6874 -8.6874 -8.6579 -8.6579 -8.6502 -8.6502 5.5363 5.5363 5.9240 5.9240 7.2556 7.2556 7.4339 7.4339 7.6510 7.6510 7.7507 7.7507 7.9264 7.9264 7.9876 7.9876 8.0689 8.0689 8.2366 8.2366 8.2746 8.2746 8.4272 8.4272 8.5320 8.5320 8.5691 8.5691 8.6950 8.6950 8.7240 8.7240 8.8019 8.8019 8.8861 8.8861 9.2571 9.2571 9.3913 9.3913 9.5588 9.5588 9.6770 9.6770 9.8407 9.8407 9.9092 9.9092 10.1180 10.1180 10.1633 10.1633 10.3018 10.3018 10.3900 10.3900 10.4726 10.4726 10.5322 10.5322 10.6681 10.6681 10.7928 10.7928 10.9079 10.9079 10.9660 10.9660 11.1153 11.1153 11.1945 11.1945 11.3694 11.3694 11.5432 11.5432 11.5828 11.5828 11.6944 11.6944 11.9535 11.9535 12.0719 12.0719 12.4505 12.4505 12.6171 12.6171 13.0135 13.0135 13.5146 13.5146 13.8418 13.8418 14.0898 14.0898 14.6352 14.6352 14.8319 14.8319 15.1813 15.1813 15.2998 15.2998 15.3285 15.3285 15.5623 15.5623 15.7982 15.7982 15.9164 15.9164 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8268 PWs) bands (ev): -27.8427 -27.8427 -27.8321 -27.8321 -27.8242 -27.8242 -27.8138 -27.8138 -9.1871 -9.1871 -9.1676 -9.1676 -9.1545 -9.1545 -9.1248 -9.1248 -8.8642 -8.8642 -8.8226 -8.8226 -8.8076 -8.8076 -8.7623 -8.7623 -8.7174 -8.7174 -8.6730 -8.6730 -8.6672 -8.6672 -8.6451 -8.6451 5.8182 5.8182 6.5493 6.5493 7.1567 7.1567 7.4014 7.4014 8.0146 8.0146 8.0345 8.0345 8.1432 8.1432 8.2066 8.2066 8.2153 8.2153 8.3229 8.3229 8.5129 8.5129 8.5397 8.5397 8.6676 8.6676 8.8411 8.8411 8.8915 8.8915 8.9719 8.9719 9.0324 9.0324 9.0917 9.0917 9.1283 9.1283 9.1556 9.1556 9.4268 9.4268 9.4980 9.4980 9.5919 9.5919 9.6239 9.6239 9.7648 9.7648 9.8156 9.8156 9.8413 9.8413 9.9646 9.9646 10.0475 10.0475 10.0975 10.0975 10.1816 10.1816 10.3728 10.3728 10.4325 10.4325 10.5807 10.5807 10.9103 10.9103 11.1250 11.1250 11.3435 11.3435 11.4090 11.4090 11.5905 11.5905 11.8223 11.8223 11.9373 11.9373 12.3866 12.3866 12.5078 12.5078 12.9038 12.9038 12.9080 12.9080 13.1920 13.1920 13.9859 13.9859 14.1576 14.1576 14.6507 14.6507 14.7808 14.7808 15.3103 15.3103 15.3396 15.3396 15.4220 15.4220 15.4302 15.4302 16.1089 16.1090 16.1477 16.1478 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 0.6808 0.6808 0.6107 0.6107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1924 ( 8270 PWs) bands (ev): -27.8408 -27.8408 -27.8362 -27.8362 -27.8202 -27.8202 -27.8155 -27.8155 -9.1837 -9.1837 -9.1753 -9.1753 -9.1441 -9.1441 -9.1305 -9.1305 -8.8586 -8.8586 -8.8415 -8.8415 -8.7889 -8.7889 -8.7693 -8.7693 -8.7084 -8.7084 -8.6881 -8.6881 -8.6570 -8.6570 -8.6481 -8.6481 5.9528 5.9528 6.2893 6.2893 7.3495 7.3495 7.4227 7.4227 7.9009 7.9009 8.0401 8.0401 8.1501 8.1501 8.2690 8.2690 8.3015 8.3015 8.3238 8.3238 8.3796 8.3796 8.5189 8.5189 8.7036 8.7036 8.7728 8.7728 8.8670 8.8670 8.8974 8.8974 8.9704 8.9704 9.0137 9.0137 9.1760 9.1760 9.2134 9.2134 9.4118 9.4118 9.4511 9.4511 9.4702 9.4702 9.5832 9.5832 9.7409 9.7409 9.7954 9.7954 9.9072 9.9072 9.9699 9.9699 10.1741 10.1741 10.2206 10.2206 10.4248 10.4248 10.5002 10.5002 10.5961 10.5961 10.7117 10.7117 11.0554 11.0554 11.0895 11.0895 11.2987 11.2987 11.3750 11.3750 11.5098 11.5098 11.5673 11.5673 11.8478 11.8478 11.9582 11.9582 12.4477 12.4477 12.6069 12.6069 13.3061 13.3061 13.3970 13.3970 14.0184 14.0184 14.2038 14.2038 14.5303 14.5303 15.0143 15.0143 15.2198 15.2198 15.3601 15.3601 15.4806 15.4806 15.5407 15.5407 15.9064 15.9064 16.0283 16.0284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8299 PWs) bands (ev): -27.8521 -27.8521 -27.8415 -27.8415 -27.8149 -27.8149 -27.8044 -27.8044 -9.2021 -9.2021 -9.1884 -9.1884 -9.1248 -9.1248 -9.0934 -9.0934 -8.8646 -8.8646 -8.8419 -8.8419 -8.8095 -8.8095 -8.7561 -8.7561 -8.7197 -8.7197 -8.6805 -8.6805 -8.6630 -8.6630 -8.6463 -8.6463 5.2073 5.2073 6.0630 6.0630 7.0044 7.0044 7.4298 7.4298 7.4739 7.4739 7.6117 7.6117 7.8501 7.8501 7.9623 7.9623 8.0763 8.0763 8.2502 8.2502 8.2931 8.2931 8.3479 8.3479 8.4317 8.4317 8.5135 8.5135 8.5546 8.5546 8.7080 8.7080 8.8660 8.8660 9.1765 9.1765 9.3004 9.3004 9.3938 9.3938 9.5294 9.5294 9.5573 9.5573 9.8366 9.8366 9.9513 9.9513 9.9564 9.9564 10.1273 10.1273 10.3079 10.3079 10.3449 10.3449 10.6487 10.6487 10.6618 10.6618 10.8503 10.8503 10.8998 10.8998 10.9292 10.9292 11.0311 11.0311 11.2992 11.2992 11.3302 11.3302 11.5191 11.5191 11.7029 11.7029 11.9148 11.9148 12.1290 12.1290 12.3806 12.3806 12.5040 12.5040 12.6187 12.6187 12.6626 12.6626 12.8549 12.8549 13.2922 13.2922 13.5098 13.5098 14.0030 14.0030 14.1362 14.1362 14.2815 14.2815 15.2465 15.2465 15.3568 15.3568 15.5210 15.5210 15.6156 15.6156 15.8193 15.8193 15.9450 15.9455 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 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1924 ( 8273 PWs) bands (ev): -27.8500 -27.8500 -27.8448 -27.8448 -27.8116 -27.8116 -27.8065 -27.8065 -9.1992 -9.1992 -9.1924 -9.1924 -9.1163 -9.1163 -9.1004 -9.1004 -8.8650 -8.8650 -8.8444 -8.8444 -8.7988 -8.7988 -8.7697 -8.7697 -8.7090 -8.7090 -8.6838 -8.6838 -8.6644 -8.6644 -8.6464 -8.6464 5.3705 5.3705 5.7731 5.7731 7.2284 7.2284 7.4728 7.4728 7.5462 7.5462 7.5676 7.5676 7.8432 7.8432 7.8571 7.8571 7.9329 7.9329 8.0761 8.0761 8.2754 8.2754 8.3928 8.3928 8.5087 8.5087 8.5615 8.5615 8.6053 8.6053 8.6936 8.6936 8.7608 8.7608 8.8916 8.8916 9.2499 9.2499 9.3461 9.3461 9.6998 9.6998 9.7478 9.7478 9.9976 9.9976 10.1012 10.1012 10.1626 10.1626 10.2705 10.2705 10.3771 10.3771 10.5114 10.5114 10.6083 10.6083 10.7242 10.7242 10.8415 10.8415 10.8883 10.8883 10.9247 10.9247 11.0806 11.0806 11.2363 11.2363 11.3242 11.3242 11.4208 11.4208 11.5473 11.5473 11.7549 11.7549 11.8434 11.8434 12.1749 12.1749 12.2765 12.2765 12.5287 12.5287 12.6877 12.6877 12.9786 12.9786 13.2039 13.2039 13.6024 13.6024 13.8506 13.8506 14.5018 14.5018 14.7475 14.7475 15.2372 15.2372 15.3618 15.3618 15.4386 15.4386 15.5084 15.5084 15.7791 15.7791 15.8603 15.8603 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 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8279 PWs) bands (ev): -27.8427 -27.8427 -27.8322 -27.8322 -27.8241 -27.8241 -27.8137 -27.8137 -9.1880 -9.1880 -9.1739 -9.1739 -9.1494 -9.1494 -9.1224 -9.1224 -8.8712 -8.8712 -8.8283 -8.8283 -8.7927 -8.7927 -8.7570 -8.7570 -8.7236 -8.7236 -8.6832 -8.6832 -8.6646 -8.6646 -8.6393 -8.6393 5.8412 5.8412 6.6828 6.6828 7.1683 7.1683 7.4408 7.4408 7.7797 7.7797 7.9751 7.9751 8.0348 8.0348 8.1289 8.1289 8.2901 8.2901 8.3743 8.3743 8.4036 8.4036 8.5086 8.5086 8.6071 8.6071 8.7083 8.7083 8.8042 8.8042 8.9467 8.9467 9.0178 9.0178 9.0667 9.0667 9.1220 9.1220 9.2066 9.2066 9.4130 9.4130 9.4852 9.4852 9.5844 9.5844 9.6713 9.6713 9.7656 9.7656 9.8706 9.8706 9.9743 9.9743 10.0523 10.0523 10.0695 10.0695 10.2249 10.2249 10.3459 10.3459 10.5193 10.5193 10.5602 10.5602 10.7364 10.7364 10.9639 10.9639 11.0835 11.0835 11.3111 11.3111 11.5058 11.5058 11.6646 11.6646 11.8115 11.8115 12.0172 12.0172 12.2477 12.2477 12.4309 12.4309 12.7136 12.7136 13.0113 13.0113 13.2828 13.2828 13.5069 13.5069 13.7025 13.7025 14.2966 14.2966 14.9188 14.9188 15.3110 15.3110 15.4121 15.4121 15.6309 15.6309 15.8078 15.8078 16.0021 16.0021 16.1607 16.1607 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1924 ( 8290 PWs) bands (ev): -27.8409 -27.8409 -27.8362 -27.8362 -27.8201 -27.8201 -27.8155 -27.8155 -9.1859 -9.1859 -9.1777 -9.1777 -9.1427 -9.1427 -9.1270 -9.1270 -8.8700 -8.8700 -8.8347 -8.8347 -8.7871 -8.7871 -8.7579 -8.7579 -8.7197 -8.7197 -8.6854 -8.6854 -8.6671 -8.6671 -8.6385 -8.6385 5.9883 5.9883 6.3663 6.3663 7.3425 7.3425 7.4530 7.4530 7.8376 7.8376 8.0047 8.0047 8.1344 8.1344 8.1657 8.1657 8.2019 8.2019 8.3215 8.3215 8.3832 8.3832 8.4384 8.4384 8.5889 8.5889 8.6813 8.6813 8.7615 8.7615 8.8592 8.8592 8.8930 8.8930 8.9688 8.9688 9.1837 9.1837 9.2545 9.2545 9.4113 9.4113 9.4380 9.4380 9.5807 9.5807 9.6576 9.6576 9.8024 9.8024 9.8939 9.8939 10.0512 10.0512 10.1994 10.1994 10.2410 10.2410 10.3508 10.3508 10.4145 10.4145 10.5646 10.5646 10.7052 10.7052 10.8084 10.8084 11.0041 11.0041 11.1050 11.1050 11.2423 11.2423 11.3780 11.3780 11.6002 11.6002 11.7088 11.7088 11.8571 11.8571 11.9377 11.9377 12.3874 12.3874 12.5287 12.5287 13.0571 13.0571 13.1889 13.1889 13.5376 13.5376 14.2101 14.2101 14.4444 14.4444 14.9167 14.9167 15.3303 15.3303 15.4671 15.4671 15.5917 15.5917 15.6773 15.6773 15.9351 15.9351 16.0528 16.0528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8235 PWs) bands (ev): -27.8334 -27.8334 -27.8333 -27.8333 -27.8229 -27.8229 -27.8229 -27.8229 -9.1806 -9.1806 -9.1657 -9.1657 -9.1629 -9.1629 -9.1320 -9.1320 -8.8780 -8.8780 -8.8286 -8.8286 -8.7729 -8.7729 -8.7488 -8.7488 -8.7362 -8.7362 -8.6924 -8.6924 -8.6618 -8.6618 -8.6339 -8.6339 6.2175 6.2175 7.2430 7.2430 7.3277 7.3277 7.3318 7.3318 7.5346 7.5346 8.1162 8.1162 8.1761 8.1761 8.1855 8.1855 8.2348 8.2348 8.2732 8.2732 8.3949 8.3949 8.4479 8.4479 8.6573 8.6573 8.6973 8.6973 8.7178 8.7178 8.8416 8.8416 8.9631 8.9631 9.0189 9.0189 9.1119 9.1119 9.2059 9.2059 9.2512 9.2512 9.3539 9.3539 9.4856 9.4856 9.6772 9.6772 9.8910 9.8910 9.9067 9.9067 9.9407 9.9407 10.1275 10.1275 10.1752 10.1752 10.2617 10.2617 10.3390 10.3390 10.3840 10.3840 10.4572 10.4572 10.7516 10.7516 11.0101 11.0101 11.0616 11.0616 11.2789 11.2789 11.2943 11.2943 11.4204 11.4204 11.6149 11.6149 12.0258 12.0258 12.1921 12.1921 12.3246 12.3246 12.3446 12.3446 13.0185 13.0185 13.3187 13.3187 13.4871 13.4871 13.6127 13.6127 13.8475 13.8475 15.2291 15.2291 15.3224 15.3224 15.5840 15.5840 15.5940 15.5940 16.0279 16.0279 16.2902 16.2902 16.3546 16.3546 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1924 ( 8280 PWs) bands (ev): -27.8334 -27.8334 -27.8333 -27.8333 -27.8230 -27.8230 -27.8229 -27.8229 -9.1814 -9.1814 -9.1644 -9.1644 -9.1605 -9.1605 -9.1346 -9.1346 -8.8774 -8.8774 -8.8335 -8.8335 -8.7722 -8.7722 -8.7429 -8.7429 -8.7355 -8.7355 -8.6933 -8.6933 -8.6668 -8.6668 -8.6323 -8.6323 6.3682 6.3682 6.7829 6.7829 7.3476 7.3476 7.3491 7.3491 7.9733 7.9733 8.0775 8.0775 8.0884 8.0884 8.3022 8.3022 8.3311 8.3311 8.3790 8.3790 8.4043 8.4043 8.4599 8.4599 8.5086 8.5086 8.5755 8.5755 8.6515 8.6515 8.7190 8.7190 8.8938 8.8938 8.9121 8.9121 8.9803 8.9803 9.2511 9.2511 9.2792 9.2792 9.4666 9.4666 9.4730 9.4730 9.6015 9.6015 9.9043 9.9043 9.9707 9.9707 10.0353 10.0353 10.1862 10.1862 10.2879 10.2879 10.3284 10.3284 10.4150 10.4150 10.4296 10.4296 10.6510 10.6510 10.7712 10.7712 10.9838 10.9838 11.1163 11.1163 11.2695 11.2696 11.2933 11.2933 11.3203 11.3203 11.6138 11.6138 11.7979 11.7979 11.8284 11.8284 12.3399 12.3399 12.4068 12.4068 12.7937 12.7937 12.8237 12.8237 13.6018 13.6018 14.3999 14.3999 14.4970 14.4970 14.7104 14.7104 15.3964 15.3964 15.5387 15.5387 15.5528 15.5528 15.7603 15.7603 16.0445 16.0445 16.1076 16.1076 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 0.9999 0.9999 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.9141 ev ! total energy = -822.43339344 Ry Harris-Foulkes estimate = -822.43339344 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.62156438 Ry hartree contribution = 106.79167335 Ry xc contribution = -238.25939904 Ry ewald contribution = -675.34385688 Ry smearing contrib. (-TS) = -0.00024648 Ry convergence has been achieved in 16 iterations Writing output data file CaPt2.save init_run : 4.08s CPU 4.50s WALL ( 1 calls) electrons : 195.14s CPU 197.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.63s CPU 3.68s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 172.10s CPU 173.69s WALL ( 16 calls) sum_band : 19.82s CPU 20.04s WALL ( 16 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.14s CPU 0.14s WALL ( 17 calls) newd : 3.04s CPU 3.07s WALL ( 17 calls) mix_rho : 0.10s CPU 0.10s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 462 calls) cegterg : 168.74s CPU 170.14s WALL ( 225 calls) Called by sum_band: sum_band:bec : 3.30s CPU 3.28s WALL ( 224 calls) addusdens : 1.53s CPU 1.53s WALL ( 16 calls) Called by *egterg: h_psi : 92.08s CPU 93.35s WALL ( 1336 calls) s_psi : 12.40s CPU 12.45s WALL ( 1336 calls) g_psi : 0.10s CPU 0.10s WALL ( 1097 calls) cdiaghg : 51.94s CPU 52.14s WALL ( 1322 calls) cegterg:over : 6.59s CPU 6.52s WALL ( 1097 calls) cegterg:upda : 4.24s CPU 4.20s WALL ( 1097 calls) cegterg:last : 2.06s CPU 2.05s WALL ( 269 calls) cdiaghg:chol : 2.52s CPU 2.59s WALL ( 1322 calls) cdiaghg:inve : 2.06s CPU 2.01s WALL ( 1322 calls) cdiaghg:para : 4.07s CPU 4.08s WALL ( 2644 calls) Called by h_psi: h_psi:vloc : 73.67s CPU 74.84s WALL ( 1336 calls) h_psi:vnl : 18.27s CPU 18.36s WALL ( 1336 calls) add_vuspsi : 9.97s CPU 10.03s WALL ( 1336 calls) General routines calbec : 10.89s CPU 10.95s WALL ( 1560 calls) fft : 0.33s CPU 0.34s WALL ( 511 calls) ffts : 0.06s CPU 0.05s WALL ( 132 calls) fftw : 80.98s CPU 82.42s WALL ( 469964 calls) interpolate : 0.13s CPU 0.14s WALL ( 132 calls) Parallel routines fft_scatter : 49.16s CPU 50.25s WALL ( 470607 calls) PWSCF : 3m24.92s CPU 3m37.35s WALL This run was terminated on: 5:52:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=