Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11: 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 32 9 2819 1184 182 Max 58 33 11 2828 1210 185 Sum 2053 1159 337 101547 43273 6629 bravais-lattice index = 14 lattice parameter (alat) = 9.5734 a.u. unit-cell volume = 1026.5202 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.573352 celldm(2)= 1.000000 celldm(3)= 1.350967 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 1.350967 ) 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 0.740210 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ni 10.00 58.69340 Ni( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1850526), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3701052), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1850526), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3701052), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1850526), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3701052), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1850526), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3701052), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1850526), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3701052), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1850526), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3701052), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1850526), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3701052), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 101547 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 43273 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 316, 128) NL pseudopotentials 0.89 Mb ( 158, 368) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2821) G-vector shells 0.01 Mb ( 1373) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 316, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.44 Mb ( 368, 2, 128) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 105.98772, renormalised to 106.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 17.0 secs total energy = -966.66917565 Ry Harris-Foulkes estimate = -967.60841896 Ry estimated scf accuracy < 1.17960641 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 7.6 total cpu time spent up to now is 35.5 secs total energy = -963.21732577 Ry Harris-Foulkes estimate = -970.38870404 Ry estimated scf accuracy < 51.67597659 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.9 total cpu time spent up to now is 51.9 secs total energy = -966.49948687 Ry Harris-Foulkes estimate = -968.80590829 Ry estimated scf accuracy < 14.34047380 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 5.0 total cpu time spent up to now is 64.8 secs total energy = -967.50866114 Ry Harris-Foulkes estimate = -967.61917565 Ry estimated scf accuracy < 0.48759979 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 2.1 total cpu time spent up to now is 72.3 secs total energy = -967.54817298 Ry Harris-Foulkes estimate = -967.57019168 Ry estimated scf accuracy < 0.22168578 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.3 total cpu time spent up to now is 79.2 secs total energy = -967.54290484 Ry Harris-Foulkes estimate = -967.55646463 Ry estimated scf accuracy < 0.10429045 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-05, avg # of iterations = 4.0 total cpu time spent up to now is 87.6 secs total energy = -967.54725882 Ry Harris-Foulkes estimate = -967.54886787 Ry estimated scf accuracy < 0.01294319 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 5.7 total cpu time spent up to now is 102.4 secs total energy = -967.55131461 Ry Harris-Foulkes estimate = -967.55188525 Ry estimated scf accuracy < 0.00335606 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 2.1 total cpu time spent up to now is 109.8 secs total energy = -967.55145115 Ry Harris-Foulkes estimate = -967.55152975 Ry estimated scf accuracy < 0.00028331 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 5.0 total cpu time spent up to now is 124.9 secs total energy = -967.55144757 Ry Harris-Foulkes estimate = -967.55163605 Ry estimated scf accuracy < 0.00064332 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.3 total cpu time spent up to now is 133.9 secs total energy = -967.55148955 Ry Harris-Foulkes estimate = -967.55150199 Ry estimated scf accuracy < 0.00002802 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 4.1 total cpu time spent up to now is 147.2 secs total energy = -967.55150284 Ry Harris-Foulkes estimate = -967.55150460 Ry estimated scf accuracy < 0.00000896 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 154.5 secs total energy = -967.55150328 Ry Harris-Foulkes estimate = -967.55150372 Ry estimated scf accuracy < 0.00000183 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 3.0 total cpu time spent up to now is 162.6 secs total energy = -967.55150351 Ry Harris-Foulkes estimate = -967.55150355 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 4.3 total cpu time spent up to now is 176.2 secs total energy = -967.55150360 Ry Harris-Foulkes estimate = -967.55150361 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 2.0 total cpu time spent up to now is 183.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5397 PWs) bands (ev): -28.5815 -28.5815 -28.4490 -28.4490 -9.9529 -9.9529 -9.8206 -9.8206 -9.5788 -9.5788 -9.5010 -9.5010 -9.4263 -9.4263 -9.4105 -9.4105 1.3679 1.3679 4.5701 4.5701 5.0649 5.0649 6.1736 6.1736 6.5455 6.5455 6.5479 6.5479 7.6331 7.6331 7.7418 7.7418 8.0067 8.0067 8.0601 8.0601 8.3958 8.3958 8.4026 8.4026 8.4784 8.4784 8.4838 8.4838 8.6780 8.6780 8.7649 8.7649 8.7833 8.7833 8.9855 8.9855 9.0116 9.0116 9.4320 9.4320 9.4695 9.4695 9.6174 9.6174 9.6346 9.6346 9.9927 9.9927 10.0611 10.0611 10.1429 10.1429 10.1490 10.1490 10.2383 10.2383 10.2404 10.2404 10.2802 10.2802 10.3742 10.3742 10.3833 10.3833 10.4306 10.4306 10.4314 10.4314 10.4891 10.4891 10.5294 10.5294 10.5317 10.5317 10.5329 10.5329 10.8985 10.8985 10.9171 10.9171 11.2187 11.2187 11.2616 11.2616 11.2860 11.2860 11.2908 11.2908 11.6513 11.6513 11.6526 11.6526 11.6756 11.6756 12.3142 12.3142 12.3969 12.3969 12.7755 12.7755 12.7782 12.7782 13.0307 13.0307 13.0810 13.0810 13.8467 13.8467 14.0748 14.0748 16.8125 16.8125 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 0.9999 0.9999 0.9997 0.9997 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1851 ( 5422 PWs) bands (ev): -28.5808 -28.5808 -28.4498 -28.4498 -9.9314 -9.9314 -9.8242 -9.8242 -9.5699 -9.5699 -9.4988 -9.4988 -9.4400 -9.4400 -9.4286 -9.4286 1.4281 1.4281 4.5716 4.5716 4.5787 4.5787 6.5494 6.5494 6.5514 6.5514 6.6828 6.6828 7.5420 7.5420 7.8131 7.8131 7.9688 7.9688 8.0198 8.0198 8.3290 8.3290 8.5391 8.5391 8.5445 8.5445 8.6180 8.6180 8.7533 8.7533 8.8181 8.8181 8.8324 8.8324 9.0831 9.0831 9.1254 9.1254 9.3912 9.3912 9.4022 9.4022 9.7365 9.7365 9.7434 9.7434 9.9670 9.9670 9.9838 9.9838 10.0205 10.0205 10.1055 10.1055 10.1586 10.1586 10.1634 10.1634 10.2456 10.2456 10.2697 10.2697 10.3326 10.3326 10.3579 10.3579 10.4541 10.4541 10.4877 10.4877 10.5197 10.5197 10.5589 10.5589 10.6031 10.6031 10.6703 10.6703 10.7149 10.7149 10.9845 10.9845 11.0386 11.0386 11.2842 11.2842 11.2908 11.2908 11.7796 11.7796 11.9718 11.9718 11.9967 11.9967 12.5141 12.5141 12.5532 12.5532 12.8361 12.8361 12.8608 12.8608 12.8803 12.8803 13.0204 13.0204 13.0686 13.0686 14.6961 14.6961 16.5174 16.5233 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 0.9997 0.9997 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3701 ( 5416 PWs) bands (ev): -28.5801 -28.5801 -28.4505 -28.4505 -9.9056 -9.9056 -9.8308 -9.8308 -9.5520 -9.5520 -9.4964 -9.4964 -9.4793 -9.4793 -9.4311 -9.4311 1.4945 1.4945 4.2494 4.2494 4.5730 4.5730 6.5533 6.5533 6.5549 6.5549 7.0076 7.0076 7.4727 7.4727 7.8990 7.8990 7.9355 7.9355 7.9848 7.9848 8.2705 8.2705 8.6034 8.6034 8.6083 8.6083 8.8155 8.8155 8.8654 8.8654 8.9098 8.9098 8.9147 8.9147 9.1867 9.1867 9.2491 9.2491 9.2892 9.2892 9.3333 9.3333 9.7860 9.7860 9.8451 9.8451 9.8655 9.8655 9.8898 9.8898 9.9844 9.9844 10.0536 10.0536 10.0958 10.0958 10.1093 10.1093 10.1306 10.1306 10.2472 10.2472 10.2667 10.2667 10.3554 10.3554 10.3695 10.3695 10.4409 10.4409 10.4733 10.4733 10.5122 10.5122 10.5906 10.5906 10.7412 10.7412 10.7661 10.7661 10.8645 10.8645 10.9693 10.9693 11.2838 11.2838 11.2902 11.2902 11.8775 11.8775 11.9840 11.9840 12.1616 12.1616 12.2004 12.2004 12.6511 12.6511 12.6582 12.6582 12.9312 12.9312 12.9849 12.9849 13.0080 13.0080 13.0536 13.0536 15.4045 15.4045 16.0068 16.0068 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 0.9997 0.9997 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5432 PWs) bands (ev): -28.5814 -28.5814 -28.4489 -28.4489 -9.9526 -9.9526 -9.8231 -9.8231 -9.5795 -9.5795 -9.5034 -9.5034 -9.4295 -9.4295 -9.4115 -9.4115 1.5485 1.5485 4.2734 4.2734 5.2164 5.2164 6.3284 6.3284 6.6008 6.6008 6.6636 6.6636 7.6154 7.6154 7.7510 7.7510 7.9667 7.9667 8.0766 8.0766 8.4062 8.4062 8.4689 8.4689 8.4740 8.4740 8.5416 8.5416 8.7303 8.7303 8.7925 8.7925 8.8465 8.8465 8.9880 8.9880 9.0305 9.0305 9.4523 9.4523 9.4756 9.4756 9.5404 9.5404 9.5975 9.5975 9.8053 9.8053 9.9022 9.9022 9.9547 9.9547 9.9807 9.9807 10.1400 10.1400 10.1776 10.1776 10.1803 10.1803 10.2652 10.2652 10.3350 10.3350 10.3395 10.3395 10.3717 10.3717 10.4838 10.4838 10.5094 10.5094 10.5344 10.5344 10.6096 10.6096 10.7384 10.7384 10.9444 10.9444 11.0353 11.0353 11.2272 11.2272 11.2560 11.2560 11.3030 11.3030 11.3592 11.3592 11.6266 11.6266 11.8061 11.8061 11.9529 11.9529 12.4098 12.4098 12.8972 12.8972 13.0260 13.0260 13.4243 13.4243 13.5563 13.5563 14.1203 14.1203 14.2010 14.2010 16.8516 16.8516 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 0.9989 0.9989 0.9379 0.9379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1851 ( 5415 PWs) bands (ev): -28.5807 -28.5807 -28.4496 -28.4496 -9.9314 -9.9314 -9.8262 -9.8262 -9.5705 -9.5705 -9.5009 -9.5009 -9.4410 -9.4410 -9.4318 -9.4318 1.6047 1.6047 4.2735 4.2735 4.7562 4.7562 6.6028 6.6028 6.7127 6.7127 6.8172 6.8172 7.5815 7.5815 7.7911 7.7911 7.9500 7.9500 8.0407 8.0407 8.2237 8.2237 8.4452 8.4452 8.6213 8.6213 8.7274 8.7274 8.7855 8.7855 8.8391 8.8391 8.8809 8.8809 9.0882 9.0882 9.1546 9.1546 9.3364 9.3364 9.3685 9.3685 9.5644 9.5644 9.6552 9.6552 9.7399 9.7399 9.7884 9.7884 9.8343 9.8343 10.0572 10.0572 10.1156 10.1156 10.1615 10.1615 10.2291 10.2291 10.2476 10.2476 10.3274 10.3274 10.3527 10.3527 10.3757 10.3757 10.4323 10.4323 10.4757 10.4757 10.5189 10.5189 10.6159 10.6159 10.6778 10.6778 10.8379 10.8379 11.0022 11.0022 11.0277 11.0277 11.0780 11.0780 11.2180 11.2180 11.3890 11.3890 11.9157 11.9157 11.9563 11.9563 12.3371 12.3371 12.5313 12.5313 12.8960 12.8960 13.0590 13.0590 13.1456 13.1456 13.5754 13.5754 13.6551 13.6551 14.8189 14.8189 16.3963 16.3963 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 0.6270 0.6270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.3701 ( 5410 PWs) bands (ev): -28.5800 -28.5800 -28.4504 -28.4504 -9.9063 -9.9063 -9.8321 -9.8321 -9.5526 -9.5526 -9.4982 -9.4982 -9.4802 -9.4802 -9.4347 -9.4347 1.6662 1.6662 4.2735 4.2735 4.4419 4.4419 6.6046 6.6046 6.7715 6.7715 7.1402 7.1402 7.5271 7.5271 7.7777 7.7777 7.9929 7.9929 8.0122 8.0122 8.1856 8.1856 8.4300 8.4300 8.7052 8.7052 8.8122 8.8122 8.8744 8.8744 8.9074 8.9074 8.9526 8.9526 9.1807 9.1807 9.2457 9.2457 9.2794 9.2794 9.3500 9.3500 9.4961 9.4961 9.5505 9.5505 9.6541 9.6541 9.7834 9.7834 9.8998 9.8998 9.9492 9.9492 10.0099 10.0099 10.0821 10.0821 10.1096 10.1096 10.3078 10.3078 10.3448 10.3448 10.3673 10.3673 10.3980 10.3980 10.4144 10.4144 10.4475 10.4475 10.4559 10.4559 10.7135 10.7135 10.7346 10.7346 10.8642 10.8642 10.9573 10.9573 10.9757 10.9757 11.0817 11.0817 11.1923 11.1923 11.4157 11.4157 12.0270 12.0270 12.0958 12.0958 12.1787 12.1787 12.6215 12.6215 12.7212 12.7212 12.8740 12.8740 13.1024 13.1024 13.7476 13.7476 13.7968 13.7968 15.6306 15.6306 15.6631 15.6631 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 0.1918 0.1918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5394 PWs) bands (ev): -28.5812 -28.5812 -28.4487 -28.4487 -9.9519 -9.9519 -9.8279 -9.8279 -9.5808 -9.5808 -9.5082 -9.5082 -9.4356 -9.4356 -9.4128 -9.4128 2.0330 2.0330 3.6531 3.6531 5.6205 5.6205 6.5923 6.5923 6.7147 6.7147 6.7756 6.7756 7.4102 7.4102 7.7522 7.7522 8.0773 8.0773 8.1765 8.1765 8.3932 8.3932 8.5143 8.5143 8.5899 8.5899 8.6635 8.6635 8.7803 8.7803 8.8449 8.8449 8.9934 8.9934 9.0374 9.0374 9.1318 9.1318 9.2133 9.2133 9.3294 9.3294 9.4567 9.4567 9.4900 9.4900 9.5385 9.5385 9.6319 9.6319 9.7041 9.7041 9.7406 9.7406 9.9282 9.9282 9.9839 9.9839 10.0361 10.0361 10.0634 10.0634 10.1517 10.1517 10.2004 10.2004 10.2178 10.2178 10.4160 10.4160 10.4264 10.4264 10.4799 10.4799 10.5106 10.5106 10.7274 10.7274 10.8446 10.8446 11.0154 11.0154 11.0368 11.0368 11.2236 11.2236 11.2696 11.2696 11.3145 11.3145 11.4641 11.4641 11.6208 11.6208 11.9821 11.9821 12.7091 12.7091 13.3412 13.3412 13.3880 13.3880 13.9669 13.9669 14.0397 14.0397 14.6367 14.6367 14.6402 14.6402 16.0266 16.0266 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 0.9999 0.9999 0.9975 0.9975 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1851 ( 5406 PWs) bands (ev): -28.5805 -28.5805 -28.4494 -28.4494 -9.9315 -9.9315 -9.8303 -9.8303 -9.5718 -9.5718 -9.5051 -9.5051 -9.4441 -9.4441 -9.4368 -9.4368 2.0777 2.0777 3.6611 3.6611 5.2355 5.2355 6.7134 6.7134 6.7503 6.7503 7.1339 7.1339 7.3855 7.3855 7.7070 7.7070 8.0191 8.0191 8.1229 8.1229 8.1554 8.1554 8.6013 8.6013 8.7392 8.7392 8.7909 8.7909 8.8139 8.8139 8.8511 8.8511 9.0265 9.0265 9.1037 9.1037 9.1831 9.1831 9.1992 9.1992 9.2197 9.2197 9.3201 9.3201 9.3712 9.3712 9.5109 9.5109 9.5556 9.5556 9.6978 9.6978 9.8461 9.8461 9.9069 9.9069 9.9785 9.9785 10.0393 10.0393 10.1014 10.1014 10.1502 10.1502 10.2222 10.2222 10.3248 10.3248 10.3942 10.3942 10.4326 10.4326 10.4752 10.4752 10.5617 10.5617 10.6725 10.6725 10.8801 10.8801 10.9494 10.9494 11.0324 11.0324 11.0989 11.0989 11.1483 11.1483 11.2198 11.2198 11.6693 11.6693 11.9751 11.9751 12.3602 12.3602 12.6109 12.6109 13.1149 13.1149 13.6620 13.6620 13.6944 13.6944 14.2162 14.2162 14.2346 14.2346 14.9353 14.9353 16.0419 16.0419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.3701 ( 5416 PWs) bands (ev): -28.5798 -28.5798 -28.4501 -28.4501 -9.9078 -9.9078 -9.8350 -9.8350 -9.5538 -9.5538 -9.5015 -9.5015 -9.4824 -9.4824 -9.4416 -9.4416 2.1258 2.1258 3.6690 3.6690 4.9662 4.9662 6.7122 6.7122 6.9316 6.9316 7.2278 7.2278 7.5127 7.5127 7.6812 7.6812 7.7109 7.7109 8.1331 8.1331 8.2172 8.2172 8.6899 8.6899 8.7391 8.7391 8.8451 8.8451 8.9285 8.9285 8.9854 8.9854 9.0288 9.0288 9.0649 9.0649 9.1317 9.1317 9.1893 9.1893 9.2256 9.2256 9.3145 9.3145 9.3197 9.3197 9.3780 9.3780 9.4780 9.4780 9.6660 9.6660 9.7542 9.7542 9.9864 9.9864 10.0273 10.0273 10.0413 10.0413 10.0777 10.0777 10.1201 10.1201 10.1936 10.1936 10.2857 10.2857 10.3863 10.3863 10.5270 10.5270 10.5440 10.5440 10.5877 10.5877 10.7134 10.7134 10.8494 10.8494 10.8936 10.8936 10.9424 10.9424 11.0649 11.0649 11.0829 11.0829 11.4700 11.4700 11.9670 11.9670 12.1793 12.1793 12.5076 12.5076 12.5713 12.5713 12.8148 12.8148 13.3656 13.3656 13.8484 13.8484 14.0270 14.0270 14.6603 14.6603 15.2080 15.2080 15.5883 15.5883 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 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5400 PWs) bands (ev): -28.5811 -28.5811 -28.4485 -28.4485 -9.9516 -9.9516 -9.8304 -9.8304 -9.5815 -9.5815 -9.5107 -9.5107 -9.4387 -9.4387 -9.4134 -9.4134 2.4871 2.4871 3.1599 3.1599 5.9476 5.9476 6.5407 6.5407 6.7743 6.7743 6.9735 6.9735 7.1206 7.1206 7.8068 7.8068 8.2121 8.2121 8.2482 8.2482 8.4701 8.4701 8.4705 8.4705 8.6415 8.6415 8.7264 8.7264 8.7532 8.7532 8.8074 8.8074 8.9437 8.9437 9.1052 9.1052 9.1707 9.1707 9.2291 9.2291 9.2713 9.2713 9.3640 9.3640 9.4391 9.4391 9.4869 9.4869 9.5695 9.5695 9.6189 9.6189 9.6871 9.6871 9.6957 9.6957 9.7428 9.7428 9.7909 9.7909 9.9743 9.9743 10.1205 10.1205 10.1469 10.1469 10.1472 10.1472 10.3986 10.3986 10.4226 10.4226 10.4472 10.4472 10.4657 10.4657 10.7772 10.7772 10.8252 10.8252 11.0349 11.0349 11.0979 11.0979 11.2097 11.2097 11.2661 11.2661 11.2770 11.2770 11.3260 11.3260 11.4837 11.4837 12.0267 12.0267 12.9656 12.9656 13.5276 13.5276 13.6543 13.6543 14.0979 14.0979 14.1618 14.1618 14.8955 14.8955 15.3695 15.3695 15.7307 15.7307 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 0.9999 0.9999 0.9998 0.9998 0.9942 0.9942 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1851 ( 5416 PWs) bands (ev): -28.5804 -28.5804 -28.4493 -28.4493 -9.9316 -9.9316 -9.8324 -9.8324 -9.5725 -9.5725 -9.5073 -9.5073 -9.4465 -9.4465 -9.4383 -9.4383 2.5196 2.5196 3.1800 3.1800 5.6523 5.6523 6.5672 6.5672 6.7721 6.7721 7.0073 7.0073 7.3271 7.3271 7.7526 7.7526 8.2088 8.2088 8.2509 8.2509 8.3061 8.3061 8.5010 8.5010 8.7519 8.7519 8.7532 8.7532 8.8170 8.8170 8.8554 8.8554 8.9772 8.9772 9.0252 9.0252 9.1593 9.1593 9.2352 9.2352 9.2590 9.2590 9.3158 9.3158 9.3537 9.3537 9.4445 9.4445 9.4985 9.4985 9.6043 9.6043 9.6513 9.6513 9.7545 9.7545 9.8064 9.8064 9.8714 9.8714 9.9201 9.9201 10.0350 10.0350 10.2267 10.2267 10.3182 10.3182 10.3761 10.3761 10.4149 10.4149 10.4876 10.4876 10.4985 10.4985 10.7264 10.7264 10.8779 10.8779 10.9001 10.9001 11.0042 11.0042 11.1049 11.1049 11.1364 11.1364 11.4747 11.4747 11.5523 11.5523 11.9929 11.9929 12.2195 12.2195 12.6835 12.6835 13.2360 13.2360 14.1702 14.1702 14.1910 14.1910 14.2310 14.2310 14.2846 14.2846 15.4120 15.4120 15.8499 15.8499 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.3701 ( 5420 PWs) bands (ev): -28.5797 -28.5797 -28.4500 -28.4500 -9.9085 -9.9085 -9.8365 -9.8365 -9.5544 -9.5544 -9.5031 -9.5031 -9.4836 -9.4836 -9.4449 -9.4449 2.5540 2.5540 3.2005 3.2005 5.4370 5.4370 6.6211 6.6211 6.7710 6.7710 6.8592 6.8592 7.7046 7.7046 7.8112 7.8112 7.8155 7.8155 8.2358 8.2358 8.4277 8.4277 8.5801 8.5801 8.7586 8.7586 8.8032 8.8032 8.8990 8.8990 8.9109 8.9109 8.9727 8.9727 8.9948 8.9948 9.0952 9.0952 9.1790 9.1790 9.2551 9.2551 9.2825 9.2825 9.3920 9.3920 9.4251 9.4251 9.4835 9.4835 9.5104 9.5104 9.5658 9.5658 9.7674 9.7674 9.8053 9.8053 9.9087 9.9087 10.0128 10.0128 10.0533 10.0533 10.1235 10.1235 10.2560 10.2560 10.3804 10.3804 10.4485 10.4485 10.5849 10.5849 10.6784 10.6784 10.6905 10.6905 10.8406 10.8406 10.8587 10.8587 10.9286 10.9286 11.0161 11.0161 11.0411 11.0411 11.6260 11.6260 11.9628 11.9628 12.3971 12.3971 12.5817 12.5817 12.6212 12.6212 13.0705 13.0705 13.4829 13.4829 13.7445 13.7445 14.4200 14.4200 15.0943 15.0943 15.4378 15.4378 15.5473 15.5473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5407 PWs) bands (ev): -28.5812 -28.5812 -28.4487 -28.4487 -9.9521 -9.9521 -9.8267 -9.8267 -9.5805 -9.5805 -9.5070 -9.5070 -9.4340 -9.4340 -9.4126 -9.4126 1.8825 1.8825 3.8445 3.8445 5.5025 5.5025 6.5171 6.5171 6.6042 6.6042 6.8012 6.8012 7.4881 7.4881 7.7618 7.7618 8.0310 8.0310 8.1559 8.1559 8.4091 8.4091 8.4940 8.4940 8.5745 8.5745 8.6108 8.6108 8.8002 8.8002 8.8305 8.8305 8.9396 8.9396 9.0493 9.0493 9.0651 9.0651 9.3088 9.3088 9.3739 9.3739 9.4663 9.4663 9.5242 9.5242 9.5650 9.5650 9.6970 9.6970 9.8001 9.8001 9.8015 9.8015 9.9976 9.9976 9.9991 9.9991 10.0494 10.0494 10.1125 10.1125 10.2049 10.2049 10.2572 10.2572 10.2939 10.2939 10.4025 10.4025 10.4339 10.4339 10.4884 10.4884 10.7268 10.7268 10.8138 10.8138 10.8372 10.8372 10.8953 10.8953 11.1598 11.1598 11.1946 11.1946 11.2268 11.2268 11.3084 11.3084 11.3470 11.3470 11.6020 11.6020 12.0951 12.0951 12.7767 12.7767 12.9059 12.9059 13.4253 13.4253 13.6379 13.6379 14.2580 14.2580 14.3845 14.3845 14.5224 14.5224 16.1896 16.1896 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 0.9984 0.9984 0.9736 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1851 ( 5407 PWs) bands (ev): -28.5805 -28.5805 -28.4495 -28.4495 -9.9314 -9.9314 -9.8293 -9.8293 -9.5714 -9.5714 -9.5041 -9.5041 -9.4428 -9.4428 -9.4362 -9.4362 1.9309 1.9309 3.8484 3.8484 5.0903 5.0903 6.5457 6.5457 6.9050 6.9050 7.0292 7.0292 7.5009 7.5009 7.7386 7.7386 7.9744 7.9744 8.0636 8.0636 8.1343 8.1343 8.5770 8.5770 8.7245 8.7245 8.7917 8.7917 8.7970 8.7970 8.8454 8.8454 8.9699 8.9699 9.1353 9.1353 9.1522 9.1522 9.2337 9.2337 9.2899 9.2899 9.3450 9.3450 9.4676 9.4676 9.5677 9.5677 9.5929 9.5929 9.7316 9.7316 9.8287 9.8287 9.9935 9.9935 10.0179 10.0179 10.1094 10.1094 10.1688 10.1688 10.2058 10.2058 10.2940 10.2940 10.3216 10.3216 10.3908 10.3908 10.4571 10.4571 10.5220 10.5220 10.6291 10.6291 10.7498 10.7498 10.8934 10.8934 10.9015 10.9015 11.0068 11.0068 11.1077 11.1077 11.1675 11.1675 11.2055 11.2055 11.4622 11.4622 11.9515 11.9515 12.2176 12.2176 12.9960 12.9960 13.0231 13.0231 13.5214 13.5214 13.6439 13.6439 13.7169 13.7169 14.3605 14.3605 14.7929 14.7929 16.1140 16.1140 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.3701 ( 5406 PWs) bands (ev): -28.5798 -28.5798 -28.4502 -28.4502 -9.9074 -9.9074 -9.8343 -9.8343 -9.5534 -9.5534 -9.5007 -9.5007 -9.4817 -9.4817 -9.4401 -9.4401 1.9833 1.9833 3.8523 3.8523 4.8053 4.8053 6.5536 6.5536 7.0730 7.0730 7.3753 7.3753 7.4977 7.4977 7.6373 7.6373 7.6729 7.6729 8.1091 8.1091 8.1488 8.1488 8.6330 8.6330 8.7671 8.7671 8.8366 8.8366 8.9023 8.9023 8.9062 8.9062 9.0223 9.0223 9.1180 9.1180 9.1656 9.1656 9.2642 9.2642 9.2788 9.2788 9.3392 9.3392 9.3934 9.3934 9.4783 9.4783 9.4959 9.4959 9.7182 9.7182 9.7400 9.7400 9.8966 9.8966 9.9779 9.9779 10.0967 10.0967 10.1823 10.1823 10.2531 10.2531 10.2924 10.2924 10.3388 10.3388 10.4247 10.4247 10.5436 10.5436 10.5955 10.5955 10.6438 10.6438 10.7300 10.7300 10.8454 10.8454 10.8920 10.8920 10.9765 10.9765 11.0897 11.0897 11.1127 11.1127 11.2163 11.2163 11.7948 11.7948 11.9400 11.9400 12.4805 12.4805 12.5936 12.5936 13.0686 13.0686 13.5888 13.5888 13.6483 13.6483 13.9301 13.9301 14.1842 14.1842 15.1963 15.1963 15.7237 15.7237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5390 PWs) bands (ev): -28.5811 -28.5811 -28.4485 -28.4485 -9.9516 -9.9516 -9.8303 -9.8303 -9.5814 -9.5814 -9.5107 -9.5107 -9.4385 -9.4385 -9.4137 -9.4137 2.4209 2.4209 3.2782 3.2782 5.9692 5.9692 6.3396 6.3396 6.8213 6.8213 6.9087 6.9087 7.0750 7.0750 7.9553 7.9553 8.2072 8.2072 8.2794 8.2794 8.3909 8.3909 8.6014 8.6014 8.6244 8.6244 8.6987 8.6987 8.7702 8.7702 8.8484 8.8484 8.9755 8.9755 9.0594 9.0594 9.0955 9.0955 9.1294 9.1294 9.2090 9.2090 9.3752 9.3752 9.4885 9.4885 9.5372 9.5372 9.5687 9.5687 9.6548 9.6548 9.6791 9.6791 9.7149 9.7149 9.8266 9.8266 9.9018 9.9018 10.0322 10.0322 10.0813 10.0813 10.1596 10.1596 10.1962 10.1962 10.2733 10.2733 10.3707 10.3707 10.4873 10.4873 10.6192 10.6192 10.8446 10.8446 10.8986 10.8986 10.9554 10.9554 11.0271 11.0271 11.1335 11.1335 11.1722 11.1722 11.2275 11.2275 11.3055 11.3055 11.4206 11.4206 12.2336 12.2336 12.9509 12.9509 12.9875 12.9875 13.7752 13.7752 14.1505 14.1505 14.3616 14.3616 14.9833 14.9833 15.3726 15.3726 15.8968 15.8968 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 0.9987 0.9987 0.1423 0.1423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1851 ( 5406 PWs) bands (ev): -28.5804 -28.5804 -28.4493 -28.4493 -9.9316 -9.9316 -9.8324 -9.8324 -9.5724 -9.5724 -9.5073 -9.5073 -9.4453 -9.4453 -9.4397 -9.4397 2.4558 2.4558 3.2933 3.2933 5.6404 5.6404 6.3653 6.3653 6.7588 6.7588 7.1594 7.1594 7.2578 7.2578 7.8668 7.8668 8.0934 8.0934 8.2712 8.2712 8.3038 8.3038 8.5479 8.5479 8.7223 8.7223 8.7702 8.7702 8.8267 8.8267 8.9141 8.9141 9.0078 9.0078 9.0538 9.0538 9.0960 9.0960 9.1479 9.1479 9.1897 9.1897 9.2937 9.2937 9.4035 9.4035 9.4646 9.4646 9.5469 9.5469 9.6202 9.6202 9.6729 9.6729 9.7050 9.7050 9.8054 9.8054 9.9577 9.9577 10.0062 10.0062 10.1315 10.1315 10.1810 10.1810 10.3264 10.3264 10.3538 10.3538 10.4038 10.4038 10.4931 10.4931 10.6148 10.6148 10.7480 10.7480 10.8755 10.8755 10.9121 10.9121 10.9768 10.9768 11.0380 11.0380 11.1392 11.1392 11.1819 11.1819 11.5343 11.5343 11.8214 11.8214 12.1915 12.1915 12.9073 12.9073 13.6281 13.6281 13.8819 13.8819 14.0433 14.0433 14.2973 14.2973 14.5244 14.5244 15.2524 15.2524 15.7409 15.7409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.3701 ( 5400 PWs) bands (ev): -28.5797 -28.5797 -28.4500 -28.4500 -9.9084 -9.9084 -9.8364 -9.8364 -9.5543 -9.5543 -9.5032 -9.5032 -9.4831 -9.4831 -9.4454 -9.4454 2.4928 2.4928 3.3088 3.3088 5.4109 5.4109 6.3910 6.3910 6.6909 6.6909 7.2489 7.2489 7.6696 7.6696 7.7117 7.7117 7.7762 7.7762 8.2745 8.2745 8.4045 8.4045 8.5904 8.5904 8.7275 8.7275 8.8695 8.8695 8.8891 8.8891 8.9614 8.9614 8.9927 8.9927 9.0625 9.0625 9.0802 9.0802 9.1160 9.1160 9.1579 9.1579 9.2614 9.2614 9.3337 9.3337 9.4217 9.4217 9.4697 9.4697 9.6254 9.6254 9.6600 9.6600 9.6971 9.6971 9.7462 9.7462 10.0015 10.0015 10.0254 10.0254 10.0727 10.0727 10.2029 10.2029 10.3428 10.3428 10.4220 10.4220 10.4600 10.4600 10.5970 10.5970 10.6780 10.6780 10.7210 10.7210 10.8054 10.8054 10.8731 10.8731 10.9497 10.9497 11.0234 11.0234 11.0451 11.0451 11.1222 11.1222 11.5546 11.5546 12.3842 12.3842 12.6482 12.6482 13.0709 13.0709 13.4963 13.4963 13.8204 13.8204 13.9060 13.9060 14.0705 14.0705 14.7182 14.7182 14.7288 14.7288 15.5963 15.5963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5394 PWs) bands (ev): -28.5810 -28.5810 -28.4485 -28.4485 -9.9516 -9.9516 -9.8314 -9.8314 -9.5817 -9.5817 -9.5119 -9.5119 -9.4398 -9.4398 -9.4143 -9.4143 2.8727 2.8727 2.8762 2.8762 6.1160 6.1160 6.5048 6.5048 6.5068 6.5068 6.8980 6.8980 6.9121 6.9121 8.2587 8.2587 8.2731 8.2731 8.3564 8.3564 8.3940 8.3940 8.6213 8.6213 8.6708 8.6708 8.7609 8.7609 8.7659 8.7659 8.7864 8.7864 8.9666 8.9666 8.9724 8.9724 8.9854 8.9854 9.0284 9.0284 9.2203 9.2203 9.2820 9.2820 9.4875 9.4875 9.4920 9.4920 9.5482 9.5482 9.6028 9.6028 9.6904 9.6904 9.7259 9.7259 9.9268 9.9268 9.9620 9.9620 10.0064 10.0064 10.1111 10.1111 10.1673 10.1673 10.1821 10.1821 10.2243 10.2243 10.2662 10.2662 10.3218 10.3218 10.7212 10.7212 10.7607 10.7607 10.9064 10.9064 10.9359 10.9359 10.9734 10.9734 11.1869 11.1869 11.1952 11.1952 11.2487 11.2487 11.2513 11.2513 11.2574 11.2574 12.0958 12.0958 12.8666 12.8666 13.5343 13.5343 13.5425 13.5425 13.9183 13.9183 15.2494 15.2494 15.2731 15.2731 16.0098 16.0098 16.0134 16.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1851 ( 5394 PWs) bands (ev): -28.5803 -28.5803 -28.4492 -28.4492 -9.9316 -9.9316 -9.8333 -9.8333 -9.5727 -9.5727 -9.5083 -9.5083 -9.4436 -9.4436 -9.4435 -9.4435 2.8963 2.8963 2.8997 2.8997 6.1374 6.1374 6.2133 6.2133 6.2142 6.2142 7.2212 7.2212 7.2381 7.2381 8.1195 8.1195 8.1290 8.1290 8.3803 8.3803 8.4376 8.4376 8.5036 8.5036 8.5185 8.5185 8.6999 8.6999 8.9408 8.9408 8.9881 8.9881 8.9939 8.9939 9.0334 9.0334 9.0365 9.0365 9.1313 9.1313 9.1739 9.1739 9.2332 9.2332 9.2842 9.2842 9.4074 9.4074 9.4657 9.4657 9.6201 9.6201 9.7077 9.7077 9.7289 9.7289 9.8899 9.8899 9.9508 9.9508 10.0077 10.0077 10.0700 10.0700 10.1466 10.1466 10.2413 10.2413 10.3620 10.3620 10.4320 10.4320 10.4543 10.4543 10.5831 10.5831 10.8519 10.8519 10.8592 10.8592 10.8758 10.8758 10.9255 10.9255 10.9950 10.9950 11.0090 11.0090 11.1416 11.1416 11.4609 11.4609 11.9291 11.9291 11.9571 11.9571 13.5509 13.5509 13.6356 13.6356 13.6408 13.6408 14.0793 14.0793 14.8331 14.8331 14.8532 14.8532 15.2710 15.2710 15.2762 15.2762 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.3701 ( 5394 PWs) bands (ev): -28.5796 -28.5796 -28.4499 -28.4499 -9.9088 -9.9088 -9.8371 -9.8371 -9.5544 -9.5544 -9.5042 -9.5042 -9.4831 -9.4831 -9.4476 -9.4476 2.9206 2.9206 2.9240 2.9240 6.0313 6.0313 6.0337 6.0337 6.1622 6.1622 7.5285 7.5285 7.5530 7.5530 7.8190 7.8190 7.8316 7.8316 8.3916 8.3916 8.5139 8.5139 8.6335 8.6335 8.6416 8.6416 8.6456 8.6456 8.9311 8.9311 8.9402 8.9402 9.0372 9.0372 9.0669 9.0669 9.0987 9.0987 9.1167 9.1167 9.1215 9.1215 9.1729 9.1729 9.3267 9.3267 9.3753 9.3753 9.3947 9.3947 9.4558 9.4558 9.7452 9.7452 9.8187 9.8187 9.8232 9.8232 9.8597 9.8597 10.0337 10.0337 10.1184 10.1184 10.1311 10.1311 10.2663 10.2663 10.4312 10.4312 10.5435 10.5435 10.5604 10.5604 10.7305 10.7305 10.7419 10.7419 10.7622 10.7622 10.8349 10.8349 10.9615 10.9615 10.9820 10.9820 11.0255 11.0255 11.0259 11.0259 11.0296 11.0296 12.8453 12.8453 12.8588 12.8588 13.5626 13.5626 13.5795 13.5795 13.9326 13.9326 13.9583 13.9583 13.9667 13.9667 14.3126 14.3126 15.0390 15.0390 15.0490 15.0490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.3961 ev ! total energy = -967.55150360 Ry Harris-Foulkes estimate = -967.55150361 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -198.81639132 Ry hartree contribution = 226.24912847 Ry xc contribution = -364.25080482 Ry ewald contribution = -630.73316218 Ry smearing contrib. (-TS) = -0.00027376 Ry convergence has been achieved in 16 iterations Writing output data file CaNi4B.save init_run : 3.97s CPU 4.11s WALL ( 1 calls) electrons : 175.18s CPU 177.00s WALL ( 1 calls) Called by init_run: wfcinit : 3.55s CPU 3.60s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 152.84s CPU 154.48s WALL ( 16 calls) sum_band : 19.57s CPU 19.70s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.10s CPU 0.11s WALL ( 17 calls) newd : 2.66s CPU 2.70s WALL ( 17 calls) mix_rho : 0.08s CPU 0.08s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.29s WALL ( 693 calls) cegterg : 147.29s CPU 148.79s WALL ( 336 calls) Called by sum_band: sum_band:bec : 4.16s CPU 4.16s WALL ( 336 calls) addusdens : 1.30s CPU 1.31s WALL ( 16 calls) Called by *egterg: h_psi : 74.37s CPU 75.27s WALL ( 1664 calls) s_psi : 13.90s CPU 14.07s WALL ( 1664 calls) g_psi : 0.10s CPU 0.15s WALL ( 1307 calls) cdiaghg : 46.38s CPU 46.92s WALL ( 1643 calls) cegterg:over : 5.61s CPU 5.75s WALL ( 1307 calls) cegterg:upda : 4.53s CPU 4.40s WALL ( 1307 calls) cegterg:last : 1.88s CPU 1.87s WALL ( 357 calls) cdiaghg:chol : 3.02s CPU 2.94s WALL ( 1643 calls) cdiaghg:inve : 2.22s CPU 2.26s WALL ( 1643 calls) cdiaghg:para : 4.00s CPU 4.04s WALL ( 3286 calls) Called by h_psi: h_psi:vloc : 54.02s CPU 54.94s WALL ( 1664 calls) h_psi:vnl : 20.15s CPU 20.13s WALL ( 1664 calls) add_vuspsi : 11.32s CPU 11.19s WALL ( 1664 calls) General routines calbec : 11.94s CPU 12.07s WALL ( 2000 calls) fft : 0.22s CPU 0.21s WALL ( 511 calls) ffts : 0.02s CPU 0.03s WALL ( 132 calls) fftw : 58.78s CPU 59.74s WALL ( 573500 calls) interpolate : 0.08s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 19.18s CPU 19.83s WALL ( 574143 calls) PWSCF : 3m 3.82s CPU 3m 7.21s WALL This run was terminated on: 14:14: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=