Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45: 2 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 78 22 6 7680 1160 172 Max 79 23 7 7691 1207 183 Sum 5647 1639 451 553233 85657 12575 bravais-lattice index = 14 lattice parameter (alat) = 11.3308 a.u. unit-cell volume = 2028.4191 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 11.330797 celldm(2)= 1.000000 celldm(3)= 1.610073 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 1.610073 ) 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 0.621090 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( -0.8050367 ) 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 ) ( 0.8050367 ) 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 ) ( -0.8050367 ) 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 ) ( -0.8050367 ) 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 ) ( 0.8050367 ) 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 ) ( 0.8050367 ) 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 ) ( 0.8050367 ) 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 ) ( -0.8050367 ) 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 ) ( 0.8050367 ) 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 ) ( 0.8050367 ) 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 ) ( -0.8050367 ) 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 ) ( -0.8050367 ) 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 0.2070299), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2070299), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2070299), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2070299), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2070299), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2070299), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2070299), 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: 553233 G-vectors FFT dimensions: ( 96, 96, 150) Smooth grid: 85657 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 310, 164) NL pseudopotentials 0.96 Mb ( 155, 408) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 7689) G-vector shells 0.03 Mb ( 3884) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.10 Mb ( 310, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 135.94967, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 64.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 9.3 total cpu time spent up to now is 55.6 secs total energy = -1103.43593906 Ry Harris-Foulkes estimate = -1103.52738475 Ry estimated scf accuracy < 0.13821359 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 8.6 total cpu time spent up to now is 83.6 secs total energy = -1103.46142580 Ry Harris-Foulkes estimate = -1103.53310193 Ry estimated scf accuracy < 0.13493805 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 5.3 total cpu time spent up to now is 97.5 secs total energy = -1103.49053035 Ry Harris-Foulkes estimate = -1103.49048081 Ry estimated scf accuracy < 0.00132469 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.74E-07, avg # of iterations = 18.3 total cpu time spent up to now is 130.1 secs total energy = -1103.49498817 Ry Harris-Foulkes estimate = -1103.49571812 Ry estimated scf accuracy < 0.00196513 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.74E-07, avg # of iterations = 7.4 total cpu time spent up to now is 145.3 secs total energy = -1103.49503062 Ry Harris-Foulkes estimate = -1103.49516064 Ry estimated scf accuracy < 0.00030338 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.23E-07, avg # of iterations = 7.6 total cpu time spent up to now is 163.3 secs total energy = -1103.49516946 Ry Harris-Foulkes estimate = -1103.49517119 Ry estimated scf accuracy < 0.00001453 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.07E-08, avg # of iterations = 7.5 total cpu time spent up to now is 187.3 secs total energy = -1103.49517698 Ry Harris-Foulkes estimate = -1103.49518084 Ry estimated scf accuracy < 0.00001085 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-09, avg # of iterations = 1.3 total cpu time spent up to now is 197.1 secs total energy = -1103.49517610 Ry Harris-Foulkes estimate = -1103.49517765 Ry estimated scf accuracy < 0.00000322 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 6.6 total cpu time spent up to now is 215.4 secs total energy = -1103.49517747 Ry Harris-Foulkes estimate = -1103.49517754 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 4.4 total cpu time spent up to now is 229.6 secs total energy = -1103.49517750 Ry Harris-Foulkes estimate = -1103.49517753 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-11, avg # of iterations = 3.8 total cpu time spent up to now is 241.2 secs total energy = -1103.49517748 Ry Harris-Foulkes estimate = -1103.49517750 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 4.9 total cpu time spent up to now is 261.7 secs total energy = -1103.49517750 Ry Harris-Foulkes estimate = -1103.49517751 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-11, avg # of iterations = 1.0 total cpu time spent up to now is 271.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10695 PWs) bands (ev): -32.0223 -32.0223 -32.0158 -32.0158 -32.0063 -32.0063 -31.9997 -31.9997 -13.3143 -13.3143 -13.2952 -13.2952 -13.2692 -13.2692 -13.2401 -13.2401 -12.9485 -12.9485 -12.9375 -12.9375 -12.9279 -12.9279 -12.9134 -12.9134 -12.8947 -12.8947 -12.8669 -12.8669 -12.8543 -12.8543 -12.8448 -12.8448 -0.1911 -0.1911 -0.0432 -0.0432 0.0230 0.0230 0.1632 0.1632 0.2078 0.2078 0.2298 0.2298 0.2525 0.2525 0.2746 0.2746 0.2854 0.2854 0.2998 0.2998 0.3414 0.3414 0.3896 0.3896 0.4156 0.4156 0.4479 0.4479 0.4633 0.4633 0.5069 0.5069 0.9648 0.9648 0.9814 0.9814 1.0222 1.0222 1.0794 1.0794 1.1054 1.1054 1.1520 1.1520 1.1748 1.1748 1.1842 1.1842 1.2283 1.2283 1.2317 1.2317 1.2605 1.2605 1.2978 1.2978 1.3412 1.3412 1.3662 1.3662 1.3714 1.3714 1.4152 1.4152 1.4429 1.4429 1.4683 1.4683 1.5471 1.5471 1.5972 1.5972 1.6663 1.6663 1.7521 1.7521 1.7963 1.7963 1.8277 1.8277 2.2306 2.2306 3.4955 3.4955 4.6935 4.6935 7.2631 7.2631 7.8482 7.8482 7.9236 7.9236 8.0636 8.0636 8.6037 8.6037 8.8506 8.8506 8.9286 8.9286 8.9500 8.9500 8.9617 8.9617 9.0453 9.0453 9.1553 9.1553 9.4652 9.4652 9.5143 9.5143 10.4560 10.4560 10.7931 10.7931 10.7940 10.7940 11.0174 11.0174 11.7472 11.7472 12.3554 12.3554 12.7535 12.7535 12.7642 12.7642 12.8853 12.8853 12.8941 12.8941 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 ( 10696 PWs) bands (ev): -32.0211 -32.0211 -32.0180 -32.0180 -32.0041 -32.0041 -32.0010 -32.0010 -13.3111 -13.3111 -13.3024 -13.3024 -13.2595 -13.2595 -13.2458 -13.2458 -12.9422 -12.9422 -12.9352 -12.9352 -12.9305 -12.9305 -12.9265 -12.9265 -12.8834 -12.8834 -12.8714 -12.8714 -12.8516 -12.8516 -12.8469 -12.8469 -0.1696 -0.1696 -0.1096 -0.1096 0.1081 0.1081 0.1698 0.1698 0.1892 0.1892 0.2162 0.2162 0.2345 0.2345 0.2481 0.2481 0.3122 0.3122 0.3193 0.3193 0.3365 0.3365 0.3705 0.3705 0.4300 0.4300 0.4433 0.4433 0.4630 0.4630 0.4892 0.4892 0.9548 0.9548 0.9626 0.9626 1.0647 1.0647 1.1024 1.1024 1.1382 1.1382 1.1398 1.1398 1.1450 1.1450 1.1885 1.1885 1.2435 1.2435 1.2511 1.2511 1.2821 1.2821 1.2825 1.2825 1.2944 1.2944 1.3410 1.3410 1.4007 1.4007 1.4211 1.4211 1.4266 1.4266 1.4912 1.4912 1.5376 1.5376 1.6263 1.6263 1.6569 1.6569 1.7242 1.7242 1.8063 1.8063 1.8213 1.8213 2.4068 2.4068 2.9421 2.9421 5.5731 5.5731 6.8663 6.8663 7.9998 7.9998 8.0238 8.0238 8.0609 8.0609 8.0782 8.0782 8.4387 8.4387 8.5100 8.5100 8.9140 8.9140 9.0053 9.0053 9.0153 9.0153 9.0954 9.0954 10.0001 10.0001 10.0236 10.0236 10.5654 10.5654 10.5794 10.5794 10.6777 10.6777 10.6938 10.6938 12.5651 12.5651 12.6903 12.6903 12.8323 12.8323 12.8479 12.8479 13.1788 13.1790 13.1891 13.1892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10685 PWs) bands (ev): -32.0214 -32.0214 -32.0148 -32.0148 -32.0072 -32.0072 -32.0007 -32.0007 -13.3120 -13.3120 -13.2927 -13.2927 -13.2722 -13.2722 -13.2442 -13.2442 -12.9485 -12.9485 -12.9363 -12.9363 -12.9304 -12.9304 -12.9059 -12.9059 -12.8960 -12.8960 -12.8664 -12.8664 -12.8558 -12.8558 -12.8467 -12.8467 -0.1306 -0.1306 0.0135 0.0135 0.0544 0.0544 0.1909 0.1909 0.2297 0.2297 0.2499 0.2499 0.2702 0.2702 0.2771 0.2771 0.3073 0.3073 0.3384 0.3384 0.3468 0.3468 0.3860 0.3860 0.4260 0.4260 0.4678 0.4678 0.4731 0.4731 0.5074 0.5074 0.9676 0.9676 0.9912 0.9912 1.0270 1.0270 1.0458 1.0458 1.0913 1.0913 1.1277 1.1277 1.1714 1.1714 1.1846 1.1846 1.1864 1.1864 1.2263 1.2263 1.2610 1.2610 1.2784 1.2784 1.3133 1.3133 1.3525 1.3525 1.3811 1.3811 1.4151 1.4151 1.4326 1.4326 1.4398 1.4398 1.5326 1.5326 1.5663 1.5663 1.6371 1.6371 1.7089 1.7089 1.7353 1.7353 1.7646 1.7646 2.3817 2.3817 3.6231 3.6231 4.8715 4.8715 6.1916 6.1916 7.0394 7.0394 7.6252 7.6252 8.4169 8.4169 8.4696 8.4696 8.5446 8.5446 8.6474 8.6474 8.7779 8.7779 9.1449 9.1449 9.4476 9.4476 9.5297 9.5297 10.0751 10.0751 10.3323 10.3323 10.5879 10.5879 10.6355 10.6355 10.8745 10.8745 11.4421 11.4421 12.2147 12.2147 12.4469 12.4469 12.5064 12.5064 12.6756 12.6756 12.7400 12.7400 12.7675 12.7675 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 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 ( 10669 PWs) bands (ev): -32.0202 -32.0202 -32.0171 -32.0171 -32.0049 -32.0049 -32.0019 -32.0019 -13.3088 -13.3088 -13.3003 -13.3003 -13.2625 -13.2625 -13.2496 -13.2496 -12.9445 -12.9445 -12.9374 -12.9374 -12.9292 -12.9292 -12.9182 -12.9182 -12.8837 -12.8837 -12.8713 -12.8713 -12.8531 -12.8531 -12.8486 -12.8486 -0.1106 -0.1106 -0.0544 -0.0544 0.1379 0.1379 0.1968 0.1968 0.2077 0.2077 0.2370 0.2370 0.2705 0.2705 0.2787 0.2787 0.3172 0.3172 0.3363 0.3363 0.3421 0.3421 0.3753 0.3753 0.4383 0.4383 0.4493 0.4493 0.4756 0.4756 0.4921 0.4921 0.9625 0.9625 0.9722 0.9722 1.0609 1.0609 1.0682 1.0682 1.1049 1.1049 1.1252 1.1252 1.1539 1.1539 1.1761 1.1761 1.2191 1.2191 1.2388 1.2388 1.2575 1.2575 1.2803 1.2803 1.2944 1.2944 1.3469 1.3469 1.3830 1.3830 1.3999 1.3999 1.4244 1.4244 1.4624 1.4624 1.5203 1.5203 1.5975 1.5975 1.6318 1.6318 1.6906 1.6906 1.7412 1.7412 1.7567 1.7567 2.5591 2.5591 3.0894 3.0894 5.6914 5.6914 6.2759 6.2759 6.8781 6.8781 7.4836 7.4836 7.7631 7.7631 8.1230 8.1230 8.4260 8.4260 8.6072 8.6072 9.1897 9.1897 9.3443 9.3443 9.4790 9.4790 9.6073 9.6073 10.2477 10.2477 10.2640 10.2640 10.4330 10.4330 10.6564 10.6564 10.9445 10.9445 11.0991 11.0991 12.1555 12.1555 12.5647 12.5647 12.7800 12.7800 12.9021 12.9021 13.0864 13.0865 13.0975 13.0975 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 0.9999 0.9999 0.3996 0.3996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10687 PWs) bands (ev): -32.0189 -32.0189 -32.0124 -32.0124 -32.0097 -32.0097 -32.0031 -32.0031 -13.3059 -13.3059 -13.2865 -13.2865 -13.2793 -13.2793 -13.2544 -13.2544 -12.9504 -12.9504 -12.9364 -12.9364 -12.9259 -12.9259 -12.9009 -12.9009 -12.8923 -12.8923 -12.8673 -12.8673 -12.8591 -12.8591 -12.8505 -12.8505 0.0027 0.0027 0.1031 0.1031 0.1416 0.1416 0.2437 0.2437 0.2480 0.2480 0.2740 0.2740 0.3070 0.3070 0.3311 0.3311 0.3704 0.3704 0.3859 0.3859 0.4017 0.4017 0.4182 0.4182 0.4534 0.4534 0.4843 0.4843 0.5016 0.5016 0.5142 0.5142 0.9365 0.9365 0.9728 0.9728 1.0194 1.0194 1.0505 1.0505 1.0633 1.0633 1.0868 1.0868 1.1442 1.1442 1.1677 1.1677 1.1738 1.1738 1.1948 1.1948 1.2223 1.2223 1.2436 1.2436 1.2789 1.2789 1.3149 1.3149 1.3543 1.3543 1.3804 1.3804 1.4035 1.4035 1.4293 1.4293 1.4752 1.4752 1.5025 1.5025 1.5340 1.5340 1.5643 1.5643 1.6508 1.6508 1.7127 1.7127 2.8236 2.8236 3.9798 3.9798 4.9797 4.9797 5.3133 5.3133 5.8356 5.8356 7.3180 7.3180 7.8588 7.8588 7.9927 7.9927 8.0741 8.0741 8.5091 8.5091 9.2081 9.2081 9.2387 9.2387 10.1806 10.1806 10.2230 10.2230 10.3072 10.3072 10.9146 10.9146 10.9544 10.9544 11.1346 11.1346 11.3662 11.3662 11.6940 11.6940 11.8765 11.8765 12.1712 12.1712 12.5499 12.5499 12.7652 12.7652 12.7923 12.7923 12.9530 12.9531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 ( 10686 PWs) bands (ev): -32.0179 -32.0179 -32.0151 -32.0151 -32.0069 -32.0069 -32.0042 -32.0042 -13.3031 -13.3031 -13.2952 -13.2952 -13.2692 -13.2692 -13.2585 -13.2585 -12.9479 -12.9479 -12.9414 -12.9414 -12.9201 -12.9201 -12.9089 -12.9089 -12.8840 -12.8840 -12.8727 -12.8727 -12.8560 -12.8560 -12.8518 -12.8518 0.0176 0.0176 0.0584 0.0584 0.1928 0.1928 0.2296 0.2296 0.2558 0.2558 0.2808 0.2808 0.3209 0.3209 0.3298 0.3298 0.3564 0.3564 0.3691 0.3691 0.4066 0.4066 0.4201 0.4201 0.4548 0.4548 0.4665 0.4665 0.4945 0.4945 0.5055 0.5055 0.9438 0.9438 0.9670 0.9670 1.0271 1.0271 1.0481 1.0481 1.0771 1.0771 1.1043 1.1043 1.1313 1.1313 1.1540 1.1540 1.1777 1.1777 1.1929 1.1929 1.2342 1.2342 1.2545 1.2545 1.2849 1.2849 1.3255 1.3255 1.3400 1.3400 1.3900 1.3900 1.4028 1.4028 1.4226 1.4226 1.4509 1.4509 1.5004 1.5004 1.5499 1.5499 1.5786 1.5786 1.6577 1.6577 1.6926 1.6926 2.9956 2.9956 3.5005 3.5005 5.0972 5.0972 5.4700 5.4700 6.2814 6.2814 7.4500 7.4500 7.6022 7.6022 7.7979 7.7979 7.9845 7.9845 8.3066 8.3066 8.8735 8.8735 9.6296 9.6296 9.8607 9.8607 10.1901 10.1901 10.5879 10.5879 10.7718 10.7718 10.9268 10.9268 11.2142 11.2142 11.2783 11.2783 11.3851 11.3851 12.3775 12.3775 12.4585 12.4585 12.4671 12.4671 12.7316 12.7316 12.7784 12.7784 13.1236 13.1238 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 0.1141 0.1141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10714 PWs) bands (ev): -32.0170 -32.0170 -32.0116 -32.0116 -32.0104 -32.0104 -32.0051 -32.0051 -13.3009 -13.3009 -13.2863 -13.2863 -13.2796 -13.2796 -13.2618 -13.2618 -12.9519 -12.9519 -12.9361 -12.9361 -12.9223 -12.9223 -12.9019 -12.9019 -12.8872 -12.8872 -12.8669 -12.8669 -12.8633 -12.8633 -12.8517 -12.8517 0.0702 0.0702 0.1338 0.1338 0.1833 0.1833 0.2595 0.2595 0.2939 0.2939 0.2996 0.2996 0.3266 0.3266 0.3516 0.3516 0.3842 0.3842 0.4351 0.4351 0.4418 0.4418 0.4505 0.4505 0.4658 0.4658 0.5063 0.5063 0.5064 0.5064 0.5164 0.5164 0.9013 0.9013 0.9654 0.9654 1.0057 1.0057 1.0369 1.0369 1.0916 1.0916 1.1012 1.1012 1.1194 1.1194 1.1450 1.1450 1.1523 1.1523 1.1852 1.1852 1.2108 1.2108 1.2161 1.2161 1.2448 1.2448 1.2926 1.2926 1.3246 1.3246 1.3308 1.3308 1.3695 1.3695 1.4291 1.4291 1.4409 1.4409 1.4679 1.4679 1.4744 1.4744 1.4938 1.4938 1.6347 1.6347 1.7034 1.7034 3.2840 3.2840 4.0670 4.0670 4.5766 4.5766 5.1215 5.1215 5.6297 5.6297 7.2065 7.2065 7.4159 7.4159 7.7878 7.7878 7.9562 7.9562 8.4635 8.4635 9.2866 9.2866 9.6377 9.6377 9.8724 9.8724 10.6533 10.6533 10.7046 10.7046 10.7251 10.7251 11.2991 11.2991 11.4443 11.4443 11.5305 11.5305 11.6504 11.6504 11.6790 11.6790 12.0336 12.0336 12.4558 12.4558 12.6165 12.6165 12.9611 12.9611 13.1511 13.1511 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 0.0666 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 ( 10686 PWs) bands (ev): -32.0162 -32.0162 -32.0140 -32.0140 -32.0080 -32.0080 -32.0059 -32.0059 -13.2986 -13.2986 -13.2925 -13.2925 -13.2725 -13.2725 -13.2648 -13.2648 -12.9495 -12.9495 -12.9425 -12.9425 -12.9151 -12.9151 -12.9050 -12.9050 -12.8842 -12.8842 -12.8742 -12.8742 -12.8578 -12.8578 -12.8530 -12.8530 0.0817 0.0817 0.1098 0.1098 0.2190 0.2190 0.2677 0.2677 0.2760 0.2760 0.2872 0.2872 0.3319 0.3319 0.3608 0.3608 0.3821 0.3821 0.4178 0.4178 0.4457 0.4457 0.4628 0.4628 0.4662 0.4662 0.4912 0.4912 0.4997 0.4997 0.5091 0.5091 0.9157 0.9157 0.9363 0.9363 1.0274 1.0274 1.0361 1.0361 1.0805 1.0805 1.1030 1.1030 1.1246 1.1246 1.1475 1.1475 1.1645 1.1645 1.1672 1.1672 1.2090 1.2090 1.2237 1.2237 1.2613 1.2613 1.3020 1.3020 1.3312 1.3312 1.3498 1.3498 1.3753 1.3753 1.4043 1.4043 1.4182 1.4182 1.4384 1.4384 1.5021 1.5021 1.5212 1.5212 1.6444 1.6444 1.6819 1.6819 3.4370 3.4370 3.8805 3.8805 4.4204 4.4204 4.8261 4.8261 6.5223 6.5223 7.3393 7.3393 7.4317 7.4317 7.6869 7.6869 8.0608 8.0608 8.1989 8.1989 8.5778 8.5778 9.6516 9.6516 9.7253 9.7253 10.5206 10.5206 10.7009 10.7009 10.9751 10.9751 11.2381 11.2381 11.2873 11.2873 11.3682 11.3682 11.6468 11.6468 12.2672 12.2672 12.3248 12.3248 12.5570 12.5570 12.6413 12.6413 13.1016 13.1017 13.1401 13.1403 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 0.0250 0.0250 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 0.2887-0.0000 ( 10672 PWs) bands (ev): -32.0196 -32.0196 -32.0131 -32.0131 -32.0089 -32.0089 -32.0024 -32.0024 -13.3077 -13.3077 -13.2883 -13.2883 -13.2773 -13.2773 -13.2514 -13.2514 -12.9504 -12.9504 -12.9354 -12.9354 -12.9277 -12.9277 -12.9008 -12.9008 -12.8940 -12.8940 -12.8683 -12.8683 -12.8574 -12.8574 -12.8493 -12.8493 -0.0274 -0.0274 0.0866 0.0866 0.1274 0.1274 0.2261 0.2261 0.2425 0.2425 0.2527 0.2527 0.2948 0.2948 0.3323 0.3323 0.3487 0.3487 0.3694 0.3694 0.3878 0.3878 0.3956 0.3956 0.4466 0.4466 0.4790 0.4790 0.4959 0.4959 0.5115 0.5115 0.9479 0.9479 0.9912 0.9912 1.0165 1.0165 1.0442 1.0442 1.0742 1.0742 1.0871 1.0871 1.1548 1.1548 1.1720 1.1720 1.1750 1.1750 1.1941 1.1941 1.2325 1.2325 1.2555 1.2555 1.2815 1.2815 1.3336 1.3336 1.3688 1.3688 1.3975 1.3975 1.4091 1.4091 1.4311 1.4311 1.4964 1.4964 1.5144 1.5144 1.5748 1.5748 1.6232 1.6232 1.6722 1.6722 1.6867 1.6867 2.6809 2.6809 3.8712 3.8712 5.1838 5.1838 5.3827 5.3827 6.0914 6.0914 7.1501 7.1501 7.4616 7.4616 8.1618 8.1618 8.9269 8.9269 9.0517 9.0517 9.0605 9.0605 9.1438 9.1438 9.5895 9.5895 10.0710 10.0710 10.4567 10.4567 10.5074 10.5074 10.9446 10.9446 11.0063 11.0063 11.0597 11.0597 11.9210 11.9210 11.9399 11.9399 12.2811 12.2811 12.4421 12.4421 12.5775 12.5775 12.8553 12.8553 12.9926 12.9935 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 0.7111 0.7111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 ( 10700 PWs) bands (ev): -32.0185 -32.0185 -32.0157 -32.0157 -32.0064 -32.0064 -32.0035 -32.0035 -13.3048 -13.3048 -13.2966 -13.2966 -13.2674 -13.2674 -13.2560 -13.2560 -12.9493 -12.9493 -12.9365 -12.9365 -12.9258 -12.9258 -12.9091 -12.9091 -12.8843 -12.8843 -12.8722 -12.8722 -12.8566 -12.8566 -12.8499 -12.8499 -0.0111 -0.0111 0.0347 0.0347 0.1862 0.1862 0.2241 0.2241 0.2344 0.2344 0.2646 0.2646 0.3089 0.3089 0.3249 0.3249 0.3414 0.3414 0.3582 0.3582 0.3792 0.3792 0.3965 0.3965 0.4512 0.4512 0.4619 0.4619 0.4898 0.4898 0.5014 0.5014 0.9493 0.9493 0.9830 0.9830 1.0311 1.0311 1.0547 1.0547 1.0845 1.0845 1.0991 1.0991 1.1373 1.1373 1.1563 1.1563 1.1878 1.1878 1.2071 1.2071 1.2363 1.2363 1.2607 1.2607 1.2887 1.2887 1.3327 1.3327 1.3579 1.3579 1.3942 1.3942 1.4134 1.4134 1.4248 1.4248 1.4765 1.4765 1.5397 1.5397 1.5841 1.5841 1.6239 1.6239 1.6665 1.6665 1.6752 1.6752 2.8558 2.8558 3.3710 3.3710 5.5128 5.5128 5.6780 5.6780 6.3216 6.3216 7.0278 7.0278 7.1755 7.1755 7.7893 7.7893 8.7042 8.7042 9.1751 9.1751 9.2153 9.2153 9.3440 9.3440 9.6293 9.6293 9.7534 9.7534 10.3124 10.3124 10.5483 10.5483 10.7624 10.7624 11.1506 11.1506 11.2819 11.2819 11.3616 11.3616 12.2837 12.2837 12.4183 12.4183 12.6531 12.6531 12.6834 12.6834 12.8737 12.8737 12.9597 12.9598 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 0.1169 0.1169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10696 PWs) bands (ev): -32.0170 -32.0170 -32.0116 -32.0116 -32.0104 -32.0104 -32.0051 -32.0051 -13.3009 -13.3009 -13.2866 -13.2866 -13.2793 -13.2793 -13.2616 -13.2616 -12.9537 -12.9537 -12.9331 -12.9331 -12.9241 -12.9241 -12.8985 -12.8985 -12.8877 -12.8877 -12.8729 -12.8729 -12.8610 -12.8610 -12.8501 -12.8501 0.0977 0.0977 0.1448 0.1448 0.2204 0.2204 0.2524 0.2524 0.2773 0.2773 0.2863 0.2863 0.3127 0.3127 0.3498 0.3498 0.3924 0.3924 0.4070 0.4070 0.4252 0.4252 0.4575 0.4575 0.4686 0.4686 0.4920 0.4920 0.5046 0.5046 0.5147 0.5147 0.8844 0.8844 0.9660 0.9660 1.0112 1.0112 1.0464 1.0464 1.0608 1.0608 1.0908 1.0908 1.1194 1.1194 1.1432 1.1432 1.1656 1.1656 1.1753 1.1753 1.2178 1.2178 1.2298 1.2298 1.2369 1.2369 1.3128 1.3128 1.3445 1.3445 1.3592 1.3592 1.3715 1.3715 1.4139 1.4139 1.4397 1.4397 1.4771 1.4771 1.4937 1.4937 1.5265 1.5265 1.6122 1.6122 1.6570 1.6570 3.2058 3.2058 4.2505 4.2505 4.6075 4.6075 5.2240 5.2240 5.6013 5.6013 6.5824 6.5824 7.0529 7.0529 7.6548 7.6548 8.6936 8.6936 8.8915 8.8915 9.5764 9.5764 9.6089 9.6089 10.2062 10.2062 10.3995 10.3995 10.6366 10.6366 10.9130 10.9130 11.0467 11.0467 11.1635 11.1635 11.3608 11.3608 11.4891 11.4891 11.7832 11.7832 12.1521 12.1521 12.3698 12.3698 12.7348 12.7348 12.8412 12.8412 12.9246 12.9246 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 0.8655 0.8655 0.3718 0.3718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 ( 10682 PWs) bands (ev): -32.0162 -32.0162 -32.0140 -32.0140 -32.0080 -32.0080 -32.0059 -32.0059 -13.2987 -13.2987 -13.2925 -13.2925 -13.2725 -13.2725 -13.2646 -13.2646 -12.9536 -12.9536 -12.9353 -12.9353 -12.9215 -12.9215 -12.8987 -12.8987 -12.8861 -12.8861 -12.8743 -12.8743 -12.8622 -12.8622 -12.8493 -12.8493 0.1059 0.1059 0.1318 0.1318 0.2365 0.2365 0.2537 0.2537 0.2758 0.2758 0.2908 0.2908 0.3280 0.3280 0.3469 0.3469 0.3833 0.3833 0.3945 0.3945 0.4296 0.4296 0.4579 0.4579 0.4656 0.4656 0.4838 0.4838 0.4947 0.4947 0.5059 0.5059 0.8792 0.8792 0.9758 0.9758 1.0195 1.0195 1.0306 1.0306 1.0657 1.0657 1.0982 1.0982 1.1152 1.1152 1.1470 1.1470 1.1642 1.1642 1.1854 1.1854 1.2101 1.2101 1.2274 1.2274 1.2725 1.2725 1.3095 1.3095 1.3386 1.3386 1.3629 1.3629 1.3784 1.3784 1.4073 1.4073 1.4267 1.4267 1.4709 1.4709 1.5116 1.5116 1.5291 1.5291 1.6176 1.6176 1.6422 1.6422 3.3674 3.3674 3.8448 3.8448 4.6785 4.6785 5.0086 5.0086 6.4321 6.4321 6.5392 6.5392 6.7559 6.7559 8.0788 8.0788 8.3275 8.3275 9.1262 9.1262 9.2375 9.2375 9.3420 9.3420 9.8596 9.8596 10.1788 10.1788 10.6087 10.6087 10.7741 10.7741 11.0181 11.0181 11.2998 11.2998 11.4452 11.4452 11.6921 11.6921 12.1422 12.1422 12.2980 12.2980 12.4699 12.4699 12.6448 12.6448 12.9088 12.9088 13.0029 13.0029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10686 PWs) bands (ev): -32.0143 -32.0143 -32.0143 -32.0143 -32.0078 -32.0078 -32.0078 -32.0078 -13.2951 -13.2951 -13.2925 -13.2925 -13.2731 -13.2731 -13.2689 -13.2689 -12.9560 -12.9560 -12.9299 -12.9299 -12.9245 -12.9245 -12.8921 -12.8921 -12.8864 -12.8864 -12.8801 -12.8801 -12.8624 -12.8624 -12.8487 -12.8487 0.1732 0.1732 0.1881 0.1881 0.2553 0.2553 0.2735 0.2735 0.2818 0.2818 0.2983 0.2983 0.3201 0.3201 0.3613 0.3613 0.4023 0.4023 0.4084 0.4084 0.4234 0.4234 0.4492 0.4492 0.4699 0.4699 0.4982 0.4982 0.5022 0.5022 0.5130 0.5130 0.8311 0.8311 0.9522 0.9522 1.0028 1.0028 1.0263 1.0263 1.0950 1.0950 1.1015 1.1015 1.1017 1.1017 1.1082 1.1082 1.1310 1.1310 1.2090 1.2090 1.2121 1.2121 1.2390 1.2390 1.2501 1.2501 1.3103 1.3103 1.3172 1.3172 1.3604 1.3604 1.3723 1.3723 1.3915 1.3915 1.3989 1.3989 1.4953 1.4953 1.4986 1.4986 1.5465 1.5465 1.5523 1.5523 1.5872 1.5872 3.4907 3.4907 4.5624 4.5624 4.5661 4.5661 4.6569 4.6569 5.7585 5.7585 6.3708 6.3708 6.3837 6.3837 7.9306 7.9306 7.9806 7.9806 9.8822 9.8822 9.9038 9.9038 10.2233 10.2233 10.2455 10.2455 10.5777 10.5777 10.7326 10.7326 10.7400 10.7400 10.9640 10.9640 10.9928 10.9928 11.0144 11.0144 11.4212 11.4212 12.1491 12.1491 12.1612 12.1612 12.1810 12.1810 12.1989 12.1989 12.9155 12.9156 12.9223 12.9223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 ( 10665 PWs) bands (ev): -32.0143 -32.0143 -32.0143 -32.0143 -32.0078 -32.0078 -32.0078 -32.0077 -13.2951 -13.2951 -13.2922 -13.2922 -13.2730 -13.2730 -13.2691 -13.2691 -12.9567 -12.9567 -12.9297 -12.9297 -12.9242 -12.9242 -12.8898 -12.8898 -12.8863 -12.8863 -12.8803 -12.8803 -12.8658 -12.8658 -12.8473 -12.8473 0.1705 0.1705 0.1987 0.1987 0.2569 0.2569 0.2600 0.2600 0.2874 0.2874 0.3060 0.3060 0.3510 0.3510 0.3595 0.3595 0.3784 0.3784 0.3927 0.3927 0.4434 0.4434 0.4596 0.4596 0.4644 0.4644 0.4805 0.4805 0.4898 0.4898 0.5021 0.5021 0.8139 0.8139 0.9656 0.9656 1.0275 1.0275 1.0388 1.0388 1.0426 1.0426 1.0938 1.0938 1.1023 1.1023 1.1379 1.1379 1.1532 1.1532 1.1866 1.1866 1.2211 1.2211 1.2464 1.2464 1.2767 1.2767 1.3059 1.3059 1.3183 1.3183 1.3347 1.3347 1.3677 1.3677 1.3948 1.3948 1.4323 1.4323 1.4897 1.4897 1.5028 1.5028 1.5086 1.5086 1.5758 1.5758 1.5824 1.5824 3.6459 3.6459 4.1298 4.1298 4.6291 4.6291 4.6342 4.6342 6.0774 6.0774 6.0948 6.0948 6.6742 6.6742 8.2655 8.2655 8.5956 8.5956 8.6394 8.6394 9.7701 9.7701 9.8018 9.8018 10.3235 10.3235 10.4949 10.4949 10.5141 10.5141 10.5304 10.5304 10.8623 10.8623 10.8689 10.8689 11.6118 11.6118 12.0105 12.0105 12.0288 12.0288 12.0305 12.0305 12.3036 12.3036 12.4628 12.4628 12.4742 12.4742 13.1167 13.1176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.6017 ev ! total energy = -1103.49517749 Ry Harris-Foulkes estimate = -1103.49517750 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -342.20971980 Ry hartree contribution = 264.19721266 Ry xc contribution = -231.53896877 Ry ewald contribution = -793.94306105 Ry smearing contrib. (-TS) = -0.00064053 Ry convergence has been achieved in 13 iterations Writing output data file CaCd2.save init_run : 5.04s CPU 5.29s WALL ( 1 calls) electrons : 256.80s CPU 262.75s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.19s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 228.07s CPU 229.88s WALL ( 14 calls) sum_band : 24.50s CPU 26.73s WALL ( 14 calls) v_of_rho : 0.35s CPU 0.37s WALL ( 14 calls) v_h : 0.02s CPU 0.03s WALL ( 14 calls) v_xc : 0.33s CPU 0.34s WALL ( 14 calls) newd : 3.69s CPU 5.63s WALL ( 14 calls) mix_rho : 0.21s CPU 0.22s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 406 calls) cegterg : 222.70s CPU 224.35s WALL ( 196 calls) Called by sum_band: sum_band:bec : 2.92s CPU 2.92s WALL ( 196 calls) addusdens : 2.42s CPU 4.42s WALL ( 14 calls) Called by *egterg: h_psi : 107.96s CPU 109.44s WALL ( 1543 calls) s_psi : 13.16s CPU 13.11s WALL ( 1543 calls) g_psi : 0.10s CPU 0.13s WALL ( 1333 calls) cdiaghg : 84.36s CPU 84.47s WALL ( 1515 calls) cegterg:over : 8.82s CPU 8.95s WALL ( 1333 calls) cegterg:upda : 6.32s CPU 6.31s WALL ( 1333 calls) cegterg:last : 2.19s CPU 2.18s WALL ( 213 calls) cdiaghg:chol : 4.41s CPU 4.36s WALL ( 1515 calls) cdiaghg:inve : 3.60s CPU 3.59s WALL ( 1515 calls) cdiaghg:para : 6.92s CPU 6.99s WALL ( 3030 calls) Called by h_psi: h_psi:vloc : 87.78s CPU 89.22s WALL ( 1543 calls) h_psi:vnl : 19.95s CPU 20.01s WALL ( 1543 calls) add_vuspsi : 10.72s CPU 10.67s WALL ( 1543 calls) General routines calbec : 12.12s CPU 12.23s WALL ( 1739 calls) fft : 0.80s CPU 0.89s WALL ( 428 calls) ffts : 0.05s CPU 0.05s WALL ( 112 calls) fftw : 93.10s CPU 94.49s WALL ( 465828 calls) interpolate : 0.28s CPU 0.30s WALL ( 112 calls) Parallel routines fft_scatter : 53.96s CPU 55.29s WALL ( 466368 calls) PWSCF : 4m28.64s CPU 4m37.93s WALL This run was terminated on: 5:49:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=