Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:42 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 15 10 2 2197 1184 156 Max 16 11 3 2224 1221 203 Sum 1111 745 211 159137 86755 13685 bravais-lattice index = 14 lattice parameter (alat) = 7.6496 a.u. unit-cell volume = 2055.6978 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 7.649611 celldm(2)= 1.000000 celldm(3)= 5.302866 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 5.302866 ) 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 0.188577 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Cu 11.00 63.54600 Cu( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 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 ) ( 2.6514328 ) 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 ) ( -2.6514328 ) 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 ) ( 2.6514328 ) 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 ) ( 2.6514328 ) 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 ) ( -2.6514328 ) 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 ) ( -2.6514328 ) 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 ) ( -2.6514328 ) 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 ) ( 2.6514328 ) 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 ) ( -2.6514328 ) 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 ) ( -2.6514328 ) 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 ) ( 2.6514328 ) 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 ) ( 2.6514328 ) 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 0.0628591), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0628591), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0628591), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0628591), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0628591), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0628591), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0628591), 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: 159137 G-vectors FFT dimensions: ( 45, 45, 216) Smooth grid: 86755 G-vectors FFT dimensions: ( 36, 36, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 342, 168) NL pseudopotentials 1.42 Mb ( 171, 544) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2224) G-vector shells 0.01 Mb ( 1040) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.51 Mb ( 342, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.79 Mb ( 544, 2, 168) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 139.96549, renormalised to 140.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 19.6 secs per-process dynamical memory: 66.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 7.9 total cpu time spent up to now is 59.7 secs total energy = -1223.97707206 Ry Harris-Foulkes estimate = -1224.35674437 Ry estimated scf accuracy < 0.57471726 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 5.5 total cpu time spent up to now is 78.6 secs total energy = -1223.93623111 Ry Harris-Foulkes estimate = -1224.58615489 Ry estimated scf accuracy < 1.56839259 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 4.1 total cpu time spent up to now is 93.6 secs total energy = -1224.22096613 Ry Harris-Foulkes estimate = -1224.25451498 Ry estimated scf accuracy < 0.08152746 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-05, avg # of iterations = 4.9 total cpu time spent up to now is 108.8 secs total energy = -1224.24058970 Ry Harris-Foulkes estimate = -1224.24334577 Ry estimated scf accuracy < 0.00758493 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 9.1 total cpu time spent up to now is 133.9 secs total energy = -1224.24134933 Ry Harris-Foulkes estimate = -1224.24505275 Ry estimated scf accuracy < 0.01200325 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 5.0 total cpu time spent up to now is 150.2 secs total energy = -1224.24298994 Ry Harris-Foulkes estimate = -1224.24319258 Ry estimated scf accuracy < 0.00045481 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 3.9 total cpu time spent up to now is 165.7 secs total energy = -1224.24310731 Ry Harris-Foulkes estimate = -1224.24314006 Ry estimated scf accuracy < 0.00008073 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-08, avg # of iterations = 3.6 total cpu time spent up to now is 180.1 secs total energy = -1224.24312671 Ry Harris-Foulkes estimate = -1224.24312912 Ry estimated scf accuracy < 0.00000904 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 4.1 total cpu time spent up to now is 196.3 secs total energy = -1224.24312828 Ry Harris-Foulkes estimate = -1224.24312923 Ry estimated scf accuracy < 0.00000324 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 2.1 total cpu time spent up to now is 208.2 secs total energy = -1224.24312852 Ry Harris-Foulkes estimate = -1224.24312862 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 4.3 total cpu time spent up to now is 227.0 secs total energy = -1224.24312864 Ry Harris-Foulkes estimate = -1224.24312867 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-11, avg # of iterations = 2.1 total cpu time spent up to now is 238.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10833 PWs) bands (ev): -32.0011 -32.0011 -32.0010 -32.0010 -31.9985 -31.9985 -31.9985 -31.9985 -13.2890 -13.2890 -13.2887 -13.2887 -13.2695 -13.2695 -13.2692 -13.2692 -12.9357 -12.9357 -12.9355 -12.9355 -12.9064 -12.9064 -12.9060 -12.9060 -12.8757 -12.8757 -12.8755 -12.8755 -12.8709 -12.8709 -12.8708 -12.8708 -3.0826 -3.0826 -3.0451 -3.0451 -2.3312 -2.3312 -2.0986 -2.0986 -2.0161 -2.0161 -1.8101 -1.8101 1.0619 1.0619 1.0619 1.0619 1.1073 1.1073 1.1073 1.1073 1.1725 1.1725 1.1800 1.1800 1.2251 1.2251 1.2254 1.2254 1.3957 1.3957 1.4193 1.4193 1.4841 1.4841 1.4846 1.4846 1.5768 1.5768 1.5768 1.5768 1.7128 1.7128 1.7155 1.7155 1.7754 1.7754 1.7793 1.7793 1.7847 1.7847 1.7847 1.7847 3.4768 3.4768 3.7550 3.7550 4.6438 4.6438 4.6441 4.6441 4.7708 4.7708 4.7711 4.7711 5.2025 5.2025 5.6197 5.6197 5.7722 5.7722 5.9003 5.9003 5.9543 5.9543 5.9557 5.9557 6.0638 6.0638 6.1304 6.1304 7.4457 7.4457 7.4663 7.4663 7.4695 7.4695 7.4789 7.4789 7.4956 7.4956 8.0727 8.0727 8.0882 8.0882 8.1357 8.1357 8.1630 8.1630 8.2341 8.2341 9.1226 9.1226 9.1537 9.1537 9.2183 9.2183 9.2404 9.2404 9.5659 9.5659 9.5684 9.5684 10.3123 10.3123 10.6953 10.6953 10.6959 10.6959 10.7685 10.7685 10.8705 10.8705 11.2428 11.2428 11.2595 11.2595 11.2632 11.2632 11.2712 11.2712 11.6834 11.6834 11.7861 11.7861 11.8890 11.8894 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0629 ( 10852 PWs) bands (ev): -32.0011 -32.0011 -32.0010 -32.0010 -31.9985 -31.9985 -31.9985 -31.9985 -13.2889 -13.2889 -13.2889 -13.2889 -13.2694 -13.2694 -13.2692 -13.2692 -12.9356 -12.9356 -12.9356 -12.9356 -12.9063 -12.9063 -12.9061 -12.9061 -12.8757 -12.8757 -12.8756 -12.8756 -12.8709 -12.8709 -12.8709 -12.8709 -3.0739 -3.0739 -3.0552 -3.0552 -2.2923 -2.2923 -2.1935 -2.1935 -1.9272 -1.9272 -1.8417 -1.8417 1.0619 1.0619 1.0619 1.0619 1.1073 1.1073 1.1073 1.1073 1.1744 1.1744 1.1782 1.1782 1.2252 1.2252 1.2253 1.2253 1.4011 1.4011 1.4130 1.4130 1.4842 1.4842 1.4845 1.4845 1.5767 1.5767 1.5768 1.5768 1.7135 1.7135 1.7148 1.7148 1.7763 1.7763 1.7782 1.7782 1.7847 1.7847 1.7847 1.7847 3.5375 3.5375 3.6747 3.6747 4.6439 4.6439 4.6440 4.6440 4.7709 4.7709 4.7711 4.7711 5.3302 5.3302 5.5476 5.5476 5.7840 5.7840 5.8408 5.8408 5.9546 5.9546 5.9553 5.9553 6.0687 6.0687 6.0929 6.0929 7.4506 7.4506 7.4609 7.4609 7.4757 7.4757 7.4887 7.4887 7.6749 7.6749 8.0389 8.0389 8.0920 8.0920 8.1065 8.1065 8.1200 8.1200 8.1438 8.1438 9.1471 9.1471 9.1757 9.1757 9.1949 9.1949 9.2190 9.2190 9.5662 9.5662 9.5673 9.5673 10.5032 10.5032 10.6841 10.6841 10.7015 10.7015 10.7413 10.7413 10.9188 10.9188 11.2329 11.2329 11.2481 11.2481 11.2544 11.2544 11.2548 11.2548 11.2589 11.2589 11.7757 11.7759 11.8151 11.8153 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 10826 PWs) bands (ev): -31.9993 -31.9993 -31.9993 -31.9993 -31.9968 -31.9968 -31.9968 -31.9968 -13.2937 -13.2937 -13.2936 -13.2936 -13.2772 -13.2772 -13.2771 -13.2771 -12.9393 -12.9393 -12.9391 -12.9391 -12.9114 -12.9114 -12.9112 -12.9112 -12.8898 -12.8898 -12.8898 -12.8898 -12.8853 -12.8853 -12.8853 -12.8853 -2.8572 -2.8572 -2.8299 -2.8299 -2.1225 -2.1225 -1.9568 -1.9568 -1.8370 -1.8370 -1.6933 -1.6933 1.0774 1.0774 1.0779 1.0779 1.1225 1.1225 1.1245 1.1245 1.1654 1.1654 1.1687 1.1687 1.2498 1.2498 1.2500 1.2500 1.4236 1.4236 1.4351 1.4351 1.5060 1.5060 1.5067 1.5067 1.5981 1.5981 1.6007 1.6007 1.7129 1.7129 1.7164 1.7164 1.7328 1.7328 1.7356 1.7356 1.7851 1.7851 1.7880 1.7880 3.7781 3.7781 3.9293 3.9293 4.4916 4.4916 4.5553 4.5553 4.8346 4.8346 4.8365 4.8365 5.1509 5.1509 5.4883 5.4883 5.7038 5.7038 5.8104 5.8104 5.8426 5.8426 5.9262 5.9262 5.9351 5.9351 6.0462 6.0462 6.1548 6.1548 6.4167 6.4167 6.8374 6.8374 7.0324 7.0324 7.0352 7.0352 7.1452 7.1452 7.2953 7.2953 7.7038 7.7038 7.8602 7.8602 7.8847 7.8847 7.9599 7.9599 7.9844 7.9844 8.4864 8.4864 8.5259 8.5259 10.2806 10.2806 10.4553 10.4553 10.4784 10.4784 10.8839 10.8839 10.9940 10.9940 11.2700 11.2700 11.3426 11.3426 11.3562 11.3562 11.5073 11.5073 11.7996 11.7996 11.9832 11.9832 11.9971 11.9972 12.0995 12.0995 12.1046 12.1046 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0629 ( 10824 PWs) bands (ev): -31.9993 -31.9993 -31.9993 -31.9993 -31.9968 -31.9968 -31.9968 -31.9968 -13.2937 -13.2937 -13.2936 -13.2936 -13.2772 -13.2772 -13.2772 -13.2772 -12.9392 -12.9392 -12.9391 -12.9391 -12.9113 -12.9113 -12.9113 -12.9113 -12.8898 -12.8898 -12.8898 -12.8898 -12.8853 -12.8853 -12.8853 -12.8853 -2.8507 -2.8507 -2.8371 -2.8371 -2.0925 -2.0925 -2.0175 -2.0175 -1.7814 -1.7814 -1.7174 -1.7174 1.0776 1.0776 1.0778 1.0778 1.1231 1.1231 1.1241 1.1241 1.1662 1.1662 1.1679 1.1679 1.2498 1.2498 1.2499 1.2499 1.4264 1.4264 1.4321 1.4321 1.5062 1.5062 1.5065 1.5065 1.5987 1.5987 1.6000 1.6000 1.7137 1.7137 1.7154 1.7154 1.7336 1.7336 1.7350 1.7350 1.7858 1.7858 1.7872 1.7872 3.8143 3.8143 3.8898 3.8898 4.5022 4.5022 4.5324 4.5324 4.8349 4.8349 4.8358 4.8358 5.2313 5.2313 5.3906 5.3906 5.7485 5.7485 5.7958 5.7958 5.8687 5.8687 5.9125 5.9125 5.9417 5.9417 5.9861 5.9861 6.2521 6.2521 6.3707 6.3707 6.8785 6.8785 7.0044 7.0044 7.0341 7.0341 7.0348 7.0348 7.4416 7.4416 7.6157 7.6157 7.8656 7.8656 7.8780 7.8780 7.9819 7.9819 8.0020 8.0020 8.4965 8.4965 8.5162 8.5162 10.3009 10.3009 10.3622 10.3622 10.6184 10.6184 10.8369 10.8369 10.9387 10.9387 11.0744 11.0744 11.3594 11.3594 11.4678 11.4678 11.7789 11.7789 11.8420 11.8420 11.9424 11.9424 11.9776 11.9776 12.0388 12.0388 12.0954 12.0954 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10836 PWs) bands (ev): -31.9959 -31.9959 -31.9959 -31.9959 -31.9935 -31.9935 -31.9935 -31.9935 -13.3061 -13.3061 -13.3060 -13.3060 -13.2954 -13.2954 -13.2954 -13.2954 -12.9509 -12.9509 -12.9509 -12.9509 -12.9362 -12.9362 -12.9362 -12.9362 -12.9069 -12.9069 -12.9069 -12.9069 -12.8996 -12.8996 -12.8996 -12.8996 -2.3074 -2.3074 -2.2990 -2.2990 -1.7054 -1.7054 -1.6744 -1.6744 -1.4113 -1.4113 -1.3893 -1.3893 1.1152 1.1152 1.1170 1.1170 1.1746 1.1746 1.1751 1.1751 1.2070 1.2070 1.2073 1.2073 1.2989 1.2989 1.2992 1.2992 1.4821 1.4821 1.4834 1.4834 1.5448 1.5448 1.5449 1.5449 1.5870 1.5870 1.5871 1.5871 1.6541 1.6541 1.6549 1.6549 1.7716 1.7716 1.7721 1.7721 1.8722 1.8722 1.8752 1.8752 3.7851 3.7851 3.8125 3.8125 3.8634 3.8634 3.9386 3.9386 4.2457 4.2457 4.4339 4.4339 4.9332 4.9332 5.1283 5.1283 5.1343 5.1343 5.2824 5.2824 5.4497 5.4497 5.6832 5.6832 5.8032 5.8032 5.8618 5.8618 5.9328 5.9328 6.1446 6.1446 6.2724 6.2724 6.3391 6.3391 6.3422 6.3422 6.3548 6.3548 6.6767 6.6767 7.2448 7.2448 7.3800 7.3800 7.4302 7.4302 7.4775 7.4775 7.5583 7.5583 7.5718 7.5718 7.6171 7.6171 9.7667 9.7667 9.9082 9.9082 10.0345 10.0345 10.0469 10.0469 10.8740 10.8740 11.1565 11.1565 11.2089 11.2089 11.3872 11.3872 11.4916 11.4916 11.6407 11.6407 12.1902 12.1902 12.3408 12.3408 12.5384 12.5384 12.7054 12.7054 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0629 ( 10823 PWs) bands (ev): -31.9959 -31.9959 -31.9959 -31.9959 -31.9935 -31.9935 -31.9935 -31.9935 -13.3060 -13.3060 -13.3060 -13.3060 -13.2954 -13.2954 -13.2954 -13.2954 -12.9509 -12.9509 -12.9509 -12.9509 -12.9362 -12.9362 -12.9362 -12.9362 -12.9068 -12.9068 -12.9068 -12.9068 -12.8996 -12.8996 -12.8996 -12.8996 -2.3053 -2.3053 -2.3011 -2.3011 -1.6980 -1.6980 -1.6826 -1.6826 -1.4054 -1.4054 -1.3944 -1.3944 1.1157 1.1157 1.1166 1.1166 1.1748 1.1748 1.1750 1.1750 1.2071 1.2071 1.2072 1.2072 1.2990 1.2990 1.2992 1.2992 1.4824 1.4824 1.4831 1.4831 1.5448 1.5448 1.5449 1.5449 1.5870 1.5870 1.5871 1.5871 1.6543 1.6543 1.6547 1.6547 1.7718 1.7718 1.7720 1.7720 1.8730 1.8730 1.8745 1.8745 3.7976 3.7976 3.8113 3.8113 3.8698 3.8698 3.9058 3.9058 4.2969 4.2969 4.3875 4.3875 5.0026 5.0026 5.1194 5.1194 5.1359 5.1359 5.1742 5.1742 5.5405 5.5405 5.6404 5.6404 5.8309 5.8309 5.8561 5.8561 5.9633 5.9633 6.0684 6.0684 6.2807 6.2807 6.3075 6.3075 6.3423 6.3423 6.3427 6.3427 6.8490 6.8490 7.1128 7.1128 7.3907 7.3907 7.4151 7.4151 7.5094 7.5094 7.5517 7.5517 7.5811 7.5811 7.6063 7.6063 9.7985 9.7985 9.8722 9.8722 10.0333 10.0333 10.0749 10.0749 10.9694 10.9694 11.1347 11.1347 11.2198 11.2198 11.2571 11.2571 11.4991 11.4991 11.5309 11.5309 12.3732 12.3732 12.4480 12.4480 12.4613 12.4613 12.7529 12.7529 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10846 PWs) bands (ev): -31.9942 -31.9942 -31.9942 -31.9942 -31.9919 -31.9919 -31.9919 -31.9919 -13.3136 -13.3136 -13.3135 -13.3135 -13.3059 -13.3059 -13.3058 -13.3058 -12.9598 -12.9598 -12.9598 -12.9598 -12.9512 -12.9512 -12.9511 -12.9511 -12.9126 -12.9126 -12.9126 -12.9126 -12.9007 -12.9007 -12.9007 -12.9007 -1.9259 -1.9259 -1.9238 -1.9238 -1.5806 -1.5806 -1.5752 -1.5752 -1.1418 -1.1418 -1.1385 -1.1385 1.1627 1.1627 1.1644 1.1644 1.1782 1.1782 1.1789 1.1789 1.2642 1.2642 1.2645 1.2645 1.3933 1.3933 1.3937 1.3937 1.5107 1.5107 1.5115 1.5115 1.5276 1.5276 1.5291 1.5291 1.6140 1.6140 1.6143 1.6143 1.6770 1.6770 1.6788 1.6788 1.8287 1.8287 1.8303 1.8303 1.8888 1.8888 1.8897 1.8897 2.9805 2.9805 2.9940 2.9940 3.3524 3.3524 3.5899 3.5899 3.7322 3.7322 4.0345 4.0345 5.1669 5.1669 5.1822 5.1822 5.3566 5.3566 5.3598 5.3598 5.4800 5.4800 5.6716 5.6716 5.7564 5.7564 5.8602 5.8602 5.8667 5.8667 5.8822 5.8822 5.9401 5.9401 6.0375 6.0375 6.0491 6.0491 6.2429 6.2429 6.6749 6.6749 6.9989 6.9989 7.1048 7.1048 7.1706 7.1706 7.2396 7.2396 7.3372 7.3372 7.5442 7.5442 7.5997 7.5997 9.4958 9.4958 9.5150 9.5150 9.7074 9.7074 9.7718 9.7718 10.9020 10.9020 10.9954 10.9954 11.0041 11.0041 11.2162 11.2162 11.4141 11.4141 11.4646 11.4646 12.0129 12.0129 12.5533 12.5533 12.8864 12.8864 13.1185 13.1186 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 0.0001 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 = 0.0000-0.5774 0.0629 ( 10858 PWs) bands (ev): -31.9942 -31.9942 -31.9942 -31.9942 -31.9919 -31.9919 -31.9919 -31.9919 -13.3136 -13.3136 -13.3136 -13.3136 -13.3059 -13.3059 -13.3058 -13.3058 -12.9599 -12.9599 -12.9598 -12.9598 -12.9512 -12.9512 -12.9511 -12.9511 -12.9126 -12.9126 -12.9126 -12.9126 -12.9008 -12.9008 -12.9007 -12.9007 -1.9254 -1.9254 -1.9243 -1.9243 -1.5793 -1.5793 -1.5766 -1.5766 -1.1410 -1.1410 -1.1393 -1.1393 1.1631 1.1631 1.1639 1.1639 1.1784 1.1784 1.1787 1.1787 1.2642 1.2642 1.2644 1.2644 1.3934 1.3934 1.3936 1.3936 1.5109 1.5109 1.5113 1.5113 1.5280 1.5280 1.5288 1.5288 1.6141 1.6141 1.6142 1.6142 1.6775 1.6775 1.6784 1.6784 1.8291 1.8291 1.8299 1.8299 1.8890 1.8890 1.8895 1.8895 2.9833 2.9833 2.9900 2.9900 3.3906 3.3906 3.4923 3.4923 3.8455 3.8455 3.9795 3.9795 5.1683 5.1683 5.1762 5.1762 5.3575 5.3575 5.3590 5.3590 5.5170 5.5170 5.6001 5.6001 5.8229 5.8229 5.8561 5.8561 5.8695 5.8695 5.8779 5.8779 5.9805 5.9805 6.0404 6.0404 6.0461 6.0461 6.1251 6.1251 6.8267 6.8267 7.0183 7.0183 7.0604 7.0604 7.0699 7.0699 7.2727 7.2727 7.3189 7.3189 7.5595 7.5595 7.5882 7.5882 9.5427 9.5427 9.6098 9.6098 9.6273 9.6273 9.7692 9.7692 10.7855 10.7855 10.8224 10.8224 11.1024 11.1024 11.2753 11.2753 11.3826 11.3826 11.5064 11.5064 12.3167 12.3167 12.6031 12.6031 12.7432 12.7432 12.8883 12.8884 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10834 PWs) bands (ev): -31.9968 -31.9968 -31.9968 -31.9968 -31.9944 -31.9944 -31.9943 -31.9943 -13.3029 -13.3029 -13.3018 -13.3018 -13.2906 -13.2906 -13.2896 -13.2896 -12.9456 -12.9456 -12.9451 -12.9451 -12.9265 -12.9265 -12.9260 -12.9260 -12.9060 -12.9060 -12.9042 -12.9042 -12.9019 -12.9019 -12.9012 -12.9012 -2.4646 -2.4646 -2.4517 -2.4517 -1.8026 -1.8026 -1.7429 -1.7429 -1.5302 -1.5302 -1.4835 -1.4835 1.1115 1.1115 1.1118 1.1118 1.1428 1.1428 1.1454 1.1454 1.1890 1.1890 1.1892 1.1892 1.2892 1.2892 1.2894 1.2894 1.4653 1.4653 1.4683 1.4683 1.5377 1.5377 1.5381 1.5381 1.5958 1.5958 1.5966 1.5966 1.6711 1.6711 1.6722 1.6722 1.7547 1.7547 1.7558 1.7558 1.8338 1.8338 1.8388 1.8388 3.9793 3.9793 4.1627 4.1627 4.2012 4.2012 4.4359 4.4359 4.4433 4.4433 4.5146 4.5146 5.0149 5.0149 5.0218 5.0218 5.0797 5.0797 5.3001 5.3001 5.6609 5.6609 5.7265 5.7265 5.8185 5.8185 5.9226 5.9226 5.9636 5.9636 6.1492 6.1492 6.1767 6.1767 6.1912 6.1912 6.5349 6.5349 6.5807 6.5807 6.6898 6.6898 7.0708 7.0708 7.1100 7.1100 7.2237 7.2237 7.4277 7.4277 7.5203 7.5203 7.6954 7.6954 7.7522 7.7522 10.3553 10.3553 10.6163 10.6163 10.6697 10.6697 10.7556 10.7556 11.2564 11.2564 11.4132 11.4132 11.4264 11.4264 11.5976 11.5976 11.6415 11.6415 11.9426 11.9426 12.1147 12.1147 12.1747 12.1747 12.1951 12.1951 12.3673 12.3673 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0629 ( 10826 PWs) bands (ev): -31.9968 -31.9968 -31.9968 -31.9968 -31.9943 -31.9943 -31.9943 -31.9943 -13.3029 -13.3029 -13.3018 -13.3018 -13.2906 -13.2906 -13.2896 -13.2896 -12.9456 -12.9456 -12.9451 -12.9451 -12.9265 -12.9265 -12.9260 -12.9260 -12.9060 -12.9060 -12.9042 -12.9042 -12.9019 -12.9019 -12.9012 -12.9012 -2.4615 -2.4615 -2.4550 -2.4550 -1.7893 -1.7893 -1.7598 -1.7598 -1.5165 -1.5165 -1.4935 -1.4935 1.1115 1.1115 1.1118 1.1118 1.1434 1.1434 1.1448 1.1448 1.1891 1.1891 1.1892 1.1892 1.2893 1.2893 1.2894 1.2894 1.4660 1.4660 1.4676 1.4676 1.5378 1.5378 1.5381 1.5381 1.5959 1.5959 1.5965 1.5965 1.6712 1.6712 1.6722 1.6722 1.7547 1.7547 1.7558 1.7558 1.8349 1.8349 1.8376 1.8376 4.0036 4.0036 4.0740 4.0740 4.2985 4.2985 4.3870 4.3870 4.4735 4.4735 4.5018 4.5018 5.0166 5.0166 5.0215 5.0215 5.1219 5.1219 5.2298 5.2298 5.6922 5.6922 5.7235 5.7235 5.8375 5.8375 5.9051 5.9051 5.9912 5.9912 6.0789 6.0789 6.1747 6.1747 6.1770 6.1770 6.5588 6.5588 6.6160 6.6160 6.7934 6.7934 7.0604 7.0604 7.0843 7.0843 7.1020 7.1020 7.4391 7.4391 7.5297 7.5297 7.7239 7.7239 7.7491 7.7491 10.4256 10.4256 10.5767 10.5767 10.6692 10.6692 10.7457 10.7457 11.2890 11.2890 11.3490 11.3490 11.4353 11.4353 11.5052 11.5052 11.7612 11.7612 11.8893 11.8893 12.0358 12.0358 12.1160 12.1161 12.3136 12.3136 12.3775 12.3775 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 10832 PWs) bands (ev): -31.9942 -31.9942 -31.9942 -31.9942 -31.9919 -31.9919 -31.9919 -31.9919 -13.3135 -13.3135 -13.3112 -13.3112 -13.3052 -13.3052 -13.3031 -13.3031 -12.9534 -12.9534 -12.9530 -12.9530 -12.9474 -12.9474 -12.9450 -12.9450 -12.9218 -12.9218 -12.9197 -12.9197 -12.9075 -12.9075 -12.9073 -12.9073 -1.9453 -1.9453 -1.9433 -1.9433 -1.5758 -1.5758 -1.5723 -1.5723 -1.1534 -1.1534 -1.1511 -1.1511 1.1681 1.1681 1.1683 1.1683 1.1923 1.1923 1.1925 1.1925 1.2272 1.2272 1.2274 1.2274 1.3716 1.3716 1.3719 1.3719 1.5115 1.5115 1.5117 1.5117 1.5485 1.5485 1.5489 1.5489 1.6011 1.6011 1.6014 1.6014 1.6802 1.6802 1.6805 1.6805 1.7816 1.7816 1.7817 1.7817 1.9672 1.9672 1.9685 1.9685 3.3237 3.3237 3.3270 3.3270 3.6468 3.6468 3.7537 3.7537 3.8890 3.8890 4.0453 4.0453 5.0992 5.0992 5.1808 5.1808 5.2072 5.2072 5.2604 5.2604 5.2927 5.2927 5.3599 5.3599 5.5576 5.5576 5.7199 5.7199 5.7437 5.7437 5.7998 5.7998 5.8825 5.8825 5.8974 5.8974 5.9328 5.9328 6.2520 6.2520 6.5367 6.5367 6.5871 6.5871 6.6633 6.6633 6.7583 6.7583 6.8091 6.8091 7.1972 7.1972 7.5325 7.5325 7.6447 7.6447 9.7703 9.7703 10.1918 10.1918 10.5416 10.5416 10.7129 10.7129 11.1881 11.1881 11.4254 11.4254 11.6716 11.6716 11.7696 11.7696 11.9003 11.9003 11.9303 11.9303 12.3438 12.3438 12.3839 12.3839 12.6548 12.6548 12.8286 12.8286 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0629 ( 10833 PWs) bands (ev): -31.9942 -31.9942 -31.9942 -31.9942 -31.9919 -31.9919 -31.9919 -31.9919 -13.3135 -13.3135 -13.3112 -13.3112 -13.3052 -13.3052 -13.3031 -13.3031 -12.9533 -12.9533 -12.9529 -12.9529 -12.9474 -12.9474 -12.9450 -12.9450 -12.9218 -12.9218 -12.9197 -12.9197 -12.9076 -12.9076 -12.9074 -12.9074 -1.9448 -1.9448 -1.9438 -1.9438 -1.5749 -1.5749 -1.5732 -1.5732 -1.1532 -1.1532 -1.1513 -1.1513 1.1681 1.1681 1.1683 1.1683 1.1923 1.1923 1.1925 1.1925 1.2273 1.2273 1.2274 1.2274 1.3716 1.3716 1.3719 1.3719 1.5115 1.5115 1.5117 1.5117 1.5484 1.5484 1.5489 1.5489 1.6011 1.6011 1.6013 1.6013 1.6803 1.6803 1.6805 1.6805 1.7816 1.7816 1.7817 1.7817 1.9675 1.9675 1.9682 1.9682 3.3247 3.3247 3.3263 3.3263 3.6645 3.6645 3.7129 3.7129 3.9414 3.9414 4.0144 4.0144 5.1159 5.1159 5.1614 5.1614 5.2122 5.2122 5.2411 5.2411 5.3181 5.3181 5.3487 5.3487 5.5865 5.5865 5.6555 5.6555 5.7708 5.7708 5.8171 5.8171 5.8730 5.8730 5.9028 5.9028 5.9927 5.9927 6.1455 6.1455 6.5585 6.5585 6.5834 6.5834 6.6470 6.6470 6.7515 6.7515 6.9343 6.9343 7.1163 7.1163 7.5594 7.5594 7.6202 7.6202 9.8525 9.8525 10.0509 10.0509 10.6218 10.6218 10.7004 10.7004 11.2305 11.2305 11.3518 11.3518 11.7159 11.7159 11.8077 11.8077 11.8866 11.8866 11.9238 11.9238 12.2917 12.2917 12.3591 12.3591 12.6784 12.6784 12.7700 12.7700 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10836 PWs) bands (ev): -31.9934 -31.9934 -31.9933 -31.9933 -31.9911 -31.9911 -31.9910 -31.9910 -13.3166 -13.3166 -13.3130 -13.3130 -13.3091 -13.3091 -13.3058 -13.3058 -12.9510 -12.9510 -12.9461 -12.9461 -12.9438 -12.9438 -12.9431 -12.9431 -12.9417 -12.9417 -12.9371 -12.9371 -12.9157 -12.9157 -12.9143 -12.9143 -1.6450 -1.6450 -1.6444 -1.6444 -1.6365 -1.6365 -1.6359 -1.6359 -1.0140 -1.0140 -1.0113 -1.0113 1.1965 1.1965 1.1968 1.1968 1.2127 1.2127 1.2127 1.2127 1.2296 1.2296 1.2297 1.2297 1.4147 1.4147 1.4150 1.4150 1.4983 1.4983 1.4986 1.4986 1.5927 1.5927 1.5928 1.5928 1.5994 1.5994 1.5996 1.5996 1.6835 1.6835 1.6836 1.6836 1.8604 1.8604 1.8607 1.8607 2.0162 2.0162 2.0171 2.0171 3.4979 3.4979 3.5077 3.5077 3.5204 3.5204 3.5311 3.5311 3.8645 3.8645 3.8757 3.8757 4.2815 4.2815 4.3703 4.3703 4.9779 4.9779 5.1668 5.1668 5.2198 5.2198 5.2259 5.2259 5.5586 5.5586 5.6429 5.6429 5.7459 5.7459 5.7777 5.7777 5.7987 5.7987 5.8735 5.8735 6.0512 6.0512 6.1353 6.1353 6.1806 6.1806 6.3243 6.3243 6.3259 6.3259 6.3469 6.3469 6.6643 6.6643 6.6716 6.6716 7.7579 7.7579 7.7985 7.7985 9.8968 9.8968 9.9027 9.9027 11.1119 11.1119 11.1125 11.1125 11.7688 11.7688 11.7720 11.7720 11.9037 11.9037 11.9841 11.9841 12.0015 12.0015 12.1312 12.1312 12.6014 12.6014 12.8556 12.8556 12.8666 12.8667 12.8783 12.8783 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0629 ( 10839 PWs) bands (ev): -31.9934 -31.9934 -31.9934 -31.9934 -31.9910 -31.9910 -31.9910 -31.9910 -13.3166 -13.3166 -13.3130 -13.3130 -13.3091 -13.3091 -13.3059 -13.3059 -12.9510 -12.9510 -12.9462 -12.9462 -12.9437 -12.9437 -12.9430 -12.9430 -12.9416 -12.9416 -12.9370 -12.9370 -12.9158 -12.9158 -12.9144 -12.9144 -1.6450 -1.6450 -1.6444 -1.6444 -1.6365 -1.6365 -1.6359 -1.6359 -1.0140 -1.0140 -1.0113 -1.0113 1.1964 1.1964 1.1969 1.1969 1.2126 1.2126 1.2128 1.2128 1.2296 1.2296 1.2297 1.2297 1.4147 1.4147 1.4150 1.4150 1.4983 1.4983 1.4985 1.4985 1.5926 1.5926 1.5930 1.5930 1.5993 1.5993 1.5997 1.5997 1.6835 1.6835 1.6837 1.6837 1.8604 1.8604 1.8608 1.8608 2.0162 2.0162 2.0171 2.0171 3.4933 3.4933 3.5126 3.5126 3.5155 3.5155 3.5364 3.5364 3.8641 3.8641 3.8753 3.8753 4.3006 4.3006 4.3444 4.3444 5.0350 5.0350 5.1545 5.1545 5.1664 5.1664 5.2229 5.2229 5.5577 5.5577 5.6573 5.6573 5.7430 5.7430 5.7982 5.7982 5.7996 5.7996 5.8670 5.8670 6.0666 6.0666 6.1100 6.1100 6.1846 6.1846 6.3257 6.3257 6.3290 6.3290 6.3501 6.3501 6.6560 6.6560 6.6645 6.6645 7.7639 7.7639 7.8044 7.8044 9.8791 9.8791 9.8854 9.8854 11.2376 11.2376 11.2390 11.2390 11.5264 11.5264 11.5283 11.5283 11.9595 11.9595 12.0745 12.0746 12.1531 12.1531 12.1640 12.1640 12.6221 12.6221 12.7168 12.7168 12.7218 12.7221 12.7388 12.7391 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3624 ev ! total energy = -1224.24312864 Ry Harris-Foulkes estimate = -1224.24312865 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -532.22763443 Ry hartree contribution = 384.99883002 Ry xc contribution = -353.23492630 Ry ewald contribution = -723.77939784 Ry smearing contrib. (-TS) = -0.00000009 Ry convergence has been achieved in 12 iterations Writing output data file Ca2Zn2CuP3.save init_run : 5.17s CPU 5.31s WALL ( 1 calls) electrons : 216.71s CPU 218.44s WALL ( 1 calls) Called by init_run: wfcinit : 4.61s CPU 4.67s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 191.66s CPU 193.10s WALL ( 13 calls) sum_band : 22.02s CPU 22.25s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 2.98s CPU 3.03s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.25s WALL ( 378 calls) cegterg : 186.46s CPU 187.78s WALL ( 182 calls) Called by sum_band: sum_band:bec : 3.68s CPU 3.71s WALL ( 182 calls) addusdens : 1.56s CPU 1.58s WALL ( 13 calls) Called by *egterg: h_psi : 90.77s CPU 91.84s WALL ( 1099 calls) s_psi : 16.74s CPU 16.76s WALL ( 1099 calls) g_psi : 0.08s CPU 0.12s WALL ( 903 calls) cdiaghg : 64.35s CPU 64.45s WALL ( 1071 calls) cegterg:over : 7.70s CPU 7.71s WALL ( 903 calls) cegterg:upda : 5.40s CPU 5.47s WALL ( 903 calls) cegterg:last : 1.85s CPU 1.84s WALL ( 182 calls) cdiaghg:chol : 2.96s CPU 2.90s WALL ( 1071 calls) cdiaghg:inve : 2.25s CPU 2.30s WALL ( 1071 calls) cdiaghg:para : 4.98s CPU 4.97s WALL ( 2142 calls) Called by h_psi: h_psi:vloc : 66.51s CPU 67.55s WALL ( 1099 calls) h_psi:vnl : 24.12s CPU 24.14s WALL ( 1099 calls) add_vuspsi : 12.47s CPU 12.58s WALL ( 1099 calls) General routines calbec : 15.75s CPU 15.65s WALL ( 1281 calls) fft : 0.22s CPU 0.21s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 75.80s CPU 77.02s WALL ( 407264 calls) interpolate : 0.09s CPU 0.09s WALL ( 104 calls) Parallel routines fft_scatter : 51.25s CPU 52.20s WALL ( 407765 calls) PWSCF : 3m51.60s CPU 4m 6.47s WALL This run was terminated on: 4:31:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=