Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23: 7:51 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 62 17 2498 1184 181 Max 103 63 18 2499 1199 184 Sum 7399 4507 1285 179911 85895 13131 bravais-lattice index = 14 lattice parameter (alat) = 16.6806 a.u. unit-cell volume = 1404.7808 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 16.680611 celldm(2)= 1.000000 celldm(3)= 0.349496 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 0.349496 ) 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 2.861264 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Mg 10.00 24.30500 Mg( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1747479 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1747479 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1747479 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.1747479 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.1747479 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.1747479 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.4087520), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.8175041), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.2262561), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.4087520), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.8175041), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.2262561), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.4087520), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.8175041), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.2262561), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1904762 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1904762 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1904762 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0634921 Dense grid: 179911 G-vectors FFT dimensions: ( 108, 108, 40) Smooth grid: 85895 G-vectors FFT dimensions: ( 81, 81, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 316, 172) NL pseudopotentials 0.68 Mb ( 158, 280) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2499) G-vector shells 0.01 Mb ( 1211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 316, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 1.47 Mb ( 280, 2, 172) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 143.99389, renormalised to 144.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 22.9 secs total energy = -1260.95122737 Ry Harris-Foulkes estimate = -1263.18529877 Ry estimated scf accuracy < 3.18019183 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 4.3 total cpu time spent up to now is 40.2 secs total energy = -1261.80770258 Ry Harris-Foulkes estimate = -1263.07647994 Ry estimated scf accuracy < 2.55061911 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 3.6 negative rho (up, down): 1.636E-05 0.000E+00 total cpu time spent up to now is 55.0 secs total energy = -1262.32985283 Ry Harris-Foulkes estimate = -1262.33377739 Ry estimated scf accuracy < 0.02121034 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 5.9 negative rho (up, down): 4.675E-05 0.000E+00 total cpu time spent up to now is 74.6 secs total energy = -1262.33461166 Ry Harris-Foulkes estimate = -1262.33772541 Ry estimated scf accuracy < 0.00657995 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-06, avg # of iterations = 3.8 negative rho (up, down): 5.113E-05 0.000E+00 total cpu time spent up to now is 89.9 secs total energy = -1262.33609104 Ry Harris-Foulkes estimate = -1262.33626808 Ry estimated scf accuracy < 0.00037401 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 3.0 negative rho (up, down): 5.503E-05 0.000E+00 total cpu time spent up to now is 103.5 secs total energy = -1262.33620758 Ry Harris-Foulkes estimate = -1262.33621292 Ry estimated scf accuracy < 0.00002461 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 negative rho (up, down): 5.633E-05 0.000E+00 total cpu time spent up to now is 117.6 secs total energy = -1262.33621499 Ry Harris-Foulkes estimate = -1262.33621467 Ry estimated scf accuracy < 0.00000132 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 3.0 negative rho (up, down): 5.655E-05 0.000E+00 total cpu time spent up to now is 132.1 secs total energy = -1262.33621539 Ry Harris-Foulkes estimate = -1262.33621536 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 3.5 negative rho (up, down): 5.655E-05 0.000E+00 total cpu time spent up to now is 147.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10701 PWs) bands (ev): -67.9897 -67.9897 -67.9891 -67.9891 -67.9891 -67.9891 -67.9876 -67.9876 -67.9876 -67.9876 -67.9870 -67.9870 -34.9455 -34.9455 -34.9406 -34.9406 -34.9386 -34.9386 -34.9363 -34.9363 -34.9350 -34.9350 -34.9292 -34.9292 -34.6673 -34.6673 -34.6633 -34.6633 -34.6589 -34.6589 -34.6573 -34.6573 -34.6572 -34.6572 -34.6502 -34.6502 -34.6465 -34.6465 -34.6432 -34.6432 -34.6403 -34.6403 -34.6359 -34.6359 -34.6351 -34.6351 -34.6340 -34.6340 -17.6935 -17.6935 -17.5538 -17.5538 -17.5530 -17.5530 -17.3348 -17.3348 -17.3341 -17.3341 -17.2137 -17.2137 -14.1230 -14.1230 -13.9096 -13.9096 -12.8616 -12.8616 -12.8615 -12.8615 -12.5152 -12.5152 -12.5150 -12.5150 -2.1745 -2.1745 -1.1818 -1.1818 -1.1793 -1.1793 -1.1560 -1.1560 -0.1282 -0.1282 -0.1195 -0.1195 -0.1039 -0.1039 0.2952 0.2952 0.2978 0.2978 0.7356 0.7356 0.7538 0.7538 0.9062 0.9062 0.9361 0.9361 1.1726 1.1726 1.1737 1.1737 1.3767 1.3767 1.3890 1.3890 1.4178 1.4178 1.4184 1.4184 1.4433 1.4433 1.4725 1.4725 1.4838 1.4838 1.5284 1.5284 1.8030 1.8030 1.8821 1.8821 2.2049 2.2049 3.1121 3.1121 3.1140 3.1140 3.2852 3.2852 3.3121 3.3121 3.4277 3.4277 3.4282 3.4282 3.8155 3.8155 3.9027 3.9027 3.9040 3.9040 4.0098 4.0098 9.7257 9.7257 11.6844 11.6844 12.2437 12.2437 12.9634 12.9634 12.9660 12.9660 13.4074 13.4074 13.5529 13.5529 13.5545 13.5545 13.9773 13.9773 14.8391 14.8391 15.1389 15.1389 15.6923 15.6923 15.6984 15.6984 15.8558 15.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4088 ( 10748 PWs) bands (ev): -67.9892 -67.9892 -67.9887 -67.9887 -67.9887 -67.9887 -67.9873 -67.9873 -67.9873 -67.9873 -67.9868 -67.9868 -34.9464 -34.9464 -34.9418 -34.9418 -34.9403 -34.9403 -34.9376 -34.9376 -34.9365 -34.9365 -34.9315 -34.9315 -34.6658 -34.6658 -34.6637 -34.6637 -34.6596 -34.6596 -34.6581 -34.6581 -34.6571 -34.6571 -34.6527 -34.6527 -34.6489 -34.6489 -34.6466 -34.6466 -34.6434 -34.6434 -34.6386 -34.6386 -34.6384 -34.6384 -34.6381 -34.6381 -17.6458 -17.6458 -17.5199 -17.5199 -17.5192 -17.5192 -17.3214 -17.3214 -17.3208 -17.3208 -17.2133 -17.2133 -14.0649 -14.0649 -13.8674 -13.8674 -12.8077 -12.8077 -12.8076 -12.8076 -12.4921 -12.4921 -12.4919 -12.4919 -2.0641 -2.0641 -1.1021 -1.1021 -1.0824 -1.0824 -1.0796 -1.0796 -0.1266 -0.1266 -0.1048 -0.1048 -0.0969 -0.0969 0.1955 0.1955 0.1994 0.1994 0.5416 0.5416 0.5571 0.5571 0.7350 0.7350 0.7369 0.7369 1.0580 1.0580 1.0651 1.0651 1.2703 1.2703 1.3104 1.3104 1.3775 1.3775 1.3946 1.3946 1.4502 1.4502 1.4600 1.4600 1.4859 1.4859 1.5130 1.5130 1.5132 1.5132 1.7866 1.7866 2.0612 2.0612 3.0785 3.0785 3.0797 3.0797 3.0827 3.0827 3.0899 3.0899 3.3419 3.3419 3.3613 3.3613 3.6268 3.6268 3.6278 3.6278 3.8464 3.8464 4.0223 4.0223 10.4312 10.4312 11.6079 11.6079 12.3796 12.3796 13.3394 13.3394 13.3415 13.3415 13.5785 13.5785 13.6562 13.6562 13.9094 13.9094 13.9111 13.9111 15.3270 15.3270 15.5246 15.5246 16.0432 16.0432 16.0492 16.0492 16.3667 16.3696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8175 ( 10796 PWs) bands (ev): -67.9880 -67.9880 -67.9877 -67.9877 -67.9877 -67.9877 -67.9867 -67.9867 -67.9867 -67.9867 -67.9863 -67.9863 -34.9482 -34.9482 -34.9446 -34.9446 -34.9440 -34.9440 -34.9413 -34.9413 -34.9401 -34.9401 -34.9373 -34.9373 -34.6667 -34.6667 -34.6643 -34.6643 -34.6641 -34.6641 -34.6624 -34.6624 -34.6601 -34.6601 -34.6581 -34.6581 -34.6521 -34.6521 -34.6502 -34.6502 -34.6499 -34.6499 -34.6438 -34.6438 -34.6434 -34.6434 -34.6427 -34.6427 -17.5249 -17.5249 -17.4368 -17.4368 -17.4363 -17.4363 -17.2976 -17.2976 -17.2971 -17.2971 -17.2253 -17.2253 -13.9222 -13.9222 -13.7770 -13.7770 -12.6732 -12.6732 -12.6731 -12.6731 -12.4491 -12.4491 -12.4490 -12.4490 -1.7849 -1.7849 -1.0855 -1.0855 -0.8225 -0.8225 -0.8187 -0.8187 -0.2311 -0.2311 -0.1540 -0.1540 -0.1501 -0.1501 -0.1109 -0.1109 -0.1066 -0.1066 0.1482 0.1482 0.1596 0.1596 0.1649 0.1649 0.3953 0.3953 0.6389 0.6389 0.7343 0.7343 1.0480 1.0480 1.0585 1.0585 1.2014 1.2014 1.3747 1.3747 1.3969 1.3969 1.4619 1.4619 1.4788 1.4788 1.5816 1.5816 1.5874 1.5874 1.7084 1.7084 2.1146 2.1146 2.5496 2.5496 2.5498 2.5498 2.8681 2.8681 2.8704 2.8704 3.2203 3.2203 3.2284 3.2284 3.2922 3.2922 3.3119 3.3119 3.9142 3.9142 4.0326 4.0326 10.9563 10.9563 11.5621 11.5621 12.0490 12.0490 14.2230 14.2230 14.2234 14.2234 14.2825 14.2825 14.6858 14.6858 14.6875 14.6875 14.9118 14.9118 16.1442 16.1442 16.2373 16.2373 16.6429 16.6430 16.6487 16.6488 17.2047 17.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2263 ( 10742 PWs) bands (ev): -67.9868 -67.9868 -67.9867 -67.9867 -67.9867 -67.9867 -67.9864 -67.9864 -67.9864 -67.9864 -67.9862 -67.9862 -34.9488 -34.9488 -34.9472 -34.9472 -34.9466 -34.9466 -34.9454 -34.9454 -34.9437 -34.9437 -34.9430 -34.9430 -34.6703 -34.6703 -34.6695 -34.6695 -34.6673 -34.6673 -34.6669 -34.6669 -34.6663 -34.6663 -34.6649 -34.6649 -34.6506 -34.6506 -34.6505 -34.6505 -34.6494 -34.6494 -34.6462 -34.6462 -34.6455 -34.6455 -34.6449 -34.6449 -17.3845 -17.3845 -17.3490 -17.3490 -17.3488 -17.3488 -17.2987 -17.2987 -17.2986 -17.2986 -17.2774 -17.2774 -13.7793 -13.7793 -13.7248 -13.7248 -12.5285 -12.5285 -12.5284 -12.5284 -12.4468 -12.4468 -12.4467 -12.4467 -1.5014 -1.5014 -1.2958 -1.2958 -0.5188 -0.5188 -0.5145 -0.5145 -0.3862 -0.3862 -0.3841 -0.3841 -0.3544 -0.3544 -0.3456 -0.3456 -0.3392 -0.3392 -0.3366 -0.3366 -0.1379 -0.1379 -0.1268 -0.1268 0.1273 0.1273 0.2317 0.2317 0.6228 0.6228 0.9168 0.9168 1.1721 1.1721 1.1842 1.1842 1.3052 1.3052 1.3194 1.3194 1.5395 1.5395 1.5472 1.5472 1.5753 1.5753 1.5814 1.5814 1.8842 1.8842 2.0483 2.0483 2.2829 2.2829 2.2870 2.2870 2.4569 2.4569 2.4627 2.4627 3.1571 3.1571 3.1705 3.1705 3.2124 3.2124 3.2290 3.2290 3.9791 3.9791 4.0193 4.0193 10.5507 10.5507 10.7924 10.7924 13.7762 13.7762 15.0837 15.0837 15.0848 15.0848 15.3255 15.3255 15.3264 15.3264 15.4177 15.4177 15.5431 15.5431 16.1163 16.1163 16.5256 16.5257 16.5313 16.5313 16.5317 16.5317 16.8567 16.8571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10733 PWs) bands (ev): -67.9896 -67.9896 -67.9892 -67.9892 -67.9891 -67.9891 -67.9875 -67.9875 -67.9874 -67.9874 -67.9871 -67.9871 -34.9445 -34.9445 -34.9420 -34.9420 -34.9401 -34.9401 -34.9350 -34.9350 -34.9333 -34.9333 -34.9303 -34.9303 -34.6663 -34.6663 -34.6641 -34.6641 -34.6613 -34.6613 -34.6564 -34.6564 -34.6551 -34.6551 -34.6519 -34.6519 -34.6449 -34.6449 -34.6432 -34.6432 -34.6414 -34.6414 -34.6355 -34.6355 -34.6350 -34.6350 -34.6343 -34.6343 -17.6806 -17.6806 -17.5686 -17.5686 -17.5575 -17.5575 -17.3343 -17.3343 -17.3280 -17.3280 -17.2143 -17.2143 -14.0860 -14.0860 -13.9651 -13.9651 -12.8620 -12.8620 -12.7777 -12.7777 -12.5800 -12.5800 -12.5153 -12.5153 -2.0486 -2.0486 -1.6152 -1.6152 -1.2625 -1.2625 -0.7266 -0.7266 -0.1485 -0.1485 -0.1427 -0.1427 -0.0446 -0.0446 0.1566 0.1566 0.3827 0.3827 0.7095 0.7095 0.8156 0.8156 0.9447 0.9447 0.9659 0.9659 0.9834 0.9834 1.1192 1.1192 1.1702 1.1702 1.3254 1.3254 1.3944 1.3944 1.4349 1.4349 1.4759 1.4759 1.6008 1.6008 1.6637 1.6637 1.7657 1.7657 1.8887 1.8887 1.9419 1.9419 2.1256 2.1256 2.9071 2.9071 3.0105 3.0105 3.2124 3.2124 3.3550 3.3550 3.4258 3.4258 3.5396 3.5396 3.8127 3.8127 3.8747 3.8747 3.9042 3.9042 3.9878 3.9878 10.1785 10.1785 11.2156 11.2156 11.8434 11.8434 12.7872 12.7872 13.1591 13.1591 13.5242 13.5242 13.8528 13.8528 14.0553 14.0553 14.1961 14.1961 14.5077 14.5077 14.8926 14.8926 15.0159 15.0159 15.3995 15.3995 16.1356 16.1356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4088 ( 10734 PWs) bands (ev): -67.9891 -67.9891 -67.9888 -67.9888 -67.9887 -67.9887 -67.9873 -67.9873 -67.9872 -67.9872 -67.9869 -67.9869 -34.9455 -34.9455 -34.9432 -34.9432 -34.9411 -34.9411 -34.9366 -34.9366 -34.9350 -34.9350 -34.9325 -34.9325 -34.6653 -34.6653 -34.6639 -34.6639 -34.6612 -34.6612 -34.6570 -34.6570 -34.6565 -34.6565 -34.6536 -34.6536 -34.6482 -34.6482 -34.6461 -34.6461 -34.6438 -34.6438 -34.6400 -34.6400 -34.6383 -34.6383 -34.6371 -34.6371 -17.6347 -17.6347 -17.5325 -17.5325 -17.5230 -17.5230 -17.3209 -17.3209 -17.3157 -17.3157 -17.2138 -17.2138 -14.0303 -14.0303 -13.9182 -13.9182 -12.8079 -12.8079 -12.7316 -12.7316 -12.5513 -12.5513 -12.4922 -12.4922 -1.9484 -1.9484 -1.5400 -1.5400 -1.1650 -1.1650 -0.6781 -0.6781 -0.1488 -0.1488 -0.1020 -0.1020 -0.0528 -0.0528 0.1480 0.1480 0.2991 0.2991 0.5611 0.5611 0.6570 0.6570 0.7395 0.7395 0.8032 0.8032 0.9609 0.9609 0.9918 0.9918 1.1035 1.1035 1.1560 1.1560 1.2834 1.2834 1.3635 1.3635 1.4029 1.4029 1.4598 1.4598 1.4855 1.4855 1.6989 1.6989 1.7865 1.7865 1.8774 1.8774 2.0592 2.0592 2.9610 2.9610 3.0147 3.0147 3.0908 3.0908 3.1729 3.1729 3.2787 3.2787 3.4011 3.4011 3.5109 3.5109 3.6254 3.6254 3.9099 3.9099 4.0097 4.0097 10.8206 10.8206 11.5126 11.5126 12.0677 12.0677 12.7987 12.7987 13.1644 13.1644 13.3024 13.3024 14.1031 14.1031 14.4383 14.4383 14.7601 14.7601 14.9878 14.9878 15.3465 15.3465 15.4030 15.4030 15.7730 15.7730 16.5628 16.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8175 ( 10744 PWs) bands (ev): -67.9880 -67.9880 -67.9877 -67.9877 -67.9877 -67.9877 -67.9867 -67.9867 -67.9866 -67.9866 -67.9864 -67.9864 -34.9477 -34.9477 -34.9458 -34.9458 -34.9436 -34.9436 -34.9410 -34.9410 -34.9394 -34.9394 -34.9378 -34.9378 -34.6665 -34.6665 -34.6653 -34.6653 -34.6637 -34.6637 -34.6614 -34.6614 -34.6601 -34.6601 -34.6587 -34.6587 -34.6519 -34.6519 -34.6500 -34.6500 -34.6498 -34.6498 -34.6446 -34.6446 -34.6437 -34.6437 -34.6417 -34.6417 -17.5180 -17.5180 -17.4443 -17.4443 -17.4387 -17.4387 -17.2972 -17.2972 -17.2943 -17.2943 -17.2255 -17.2255 -13.8960 -13.8960 -13.8130 -13.8130 -12.6730 -12.6730 -12.6201 -12.6201 -12.4918 -12.4918 -12.4492 -12.4492 -1.6991 -1.6991 -1.3833 -1.3833 -0.9096 -0.9096 -0.6051 -0.6051 -0.3812 -0.3812 -0.2545 -0.2545 -0.0849 -0.0849 -0.0251 -0.0251 0.0731 0.0731 0.1706 0.1706 0.2544 0.2544 0.3420 0.3420 0.5212 0.5212 0.6142 0.6142 0.6847 0.6847 0.9156 0.9156 1.0131 1.0131 1.1116 1.1116 1.2045 1.2045 1.3199 1.3199 1.3846 1.3846 1.4059 1.4059 1.6934 1.6934 1.7062 1.7062 1.8595 1.8595 2.0699 2.0699 2.5572 2.5572 2.6468 2.6468 2.8394 2.8394 2.8550 2.8550 3.1469 3.1469 3.2156 3.2156 3.2281 3.2281 3.3319 3.3319 3.9597 3.9597 4.0265 4.0265 11.0867 11.0867 11.4367 11.4367 12.3821 12.3821 13.2569 13.2569 14.0599 14.0599 14.1019 14.1019 15.0883 15.0883 15.2603 15.2603 15.5740 15.5740 16.0210 16.0210 16.0410 16.0410 16.1687 16.1687 16.5974 16.5974 17.0575 17.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2263 ( 10756 PWs) bands (ev): -67.9868 -67.9868 -67.9867 -67.9867 -67.9867 -67.9867 -67.9864 -67.9864 -67.9863 -67.9863 -67.9863 -67.9863 -34.9488 -34.9488 -34.9474 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3.2399 3.2399 4.0025 4.0025 4.0256 4.0256 10.6188 10.6188 10.7594 10.7594 13.9298 13.9298 14.5241 14.5241 15.0121 15.0121 15.0722 15.0722 15.3956 15.3956 15.7215 15.7215 15.8463 15.8463 16.1397 16.1397 16.2941 16.2941 16.4608 16.4608 16.6334 16.6334 16.7849 16.7849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10746 PWs) bands (ev): -67.9894 -67.9894 -67.9894 -67.9894 -67.9892 -67.9892 -67.9875 -67.9875 -67.9873 -67.9873 -67.9873 -67.9873 -34.9436 -34.9436 -34.9423 -34.9423 -34.9417 -34.9417 -34.9335 -34.9335 -34.9327 -34.9327 -34.9315 -34.9315 -34.6657 -34.6657 -34.6635 -34.6635 -34.6633 -34.6633 -34.6553 -34.6553 -34.6543 -34.6543 -34.6531 -34.6531 -34.6441 -34.6441 -34.6430 -34.6430 -34.6424 -34.6424 -34.6352 -34.6352 -34.6349 -34.6349 -34.6347 -34.6347 -17.6730 -17.6730 -17.5688 -17.5688 -17.5681 -17.5681 -17.3297 -17.3297 -17.3290 -17.3290 -17.2147 -17.2147 -14.0299 -14.0299 -14.0299 -14.0299 -12.8625 -12.8625 -12.6742 -12.6742 -12.6741 -12.6741 -12.5156 -12.5156 -1.8563 -1.8563 -1.8559 -1.8559 -1.3264 -1.3264 -0.4137 -0.4137 -0.4080 -0.4080 -0.1422 -0.1422 0.1344 0.1344 0.1427 0.1427 0.2691 0.2691 0.6133 0.6133 0.7834 0.7834 0.8068 0.8068 1.0193 1.0193 1.1170 1.1170 1.1184 1.1184 1.2675 1.2675 1.2900 1.2900 1.4242 1.4242 1.4282 1.4282 1.4920 1.4920 1.6282 1.6282 1.7514 1.7514 1.7551 1.7551 1.9217 1.9217 2.0291 2.0291 2.0292 2.0292 2.6805 2.6805 3.1327 3.1327 3.1456 3.1456 3.3330 3.3330 3.4239 3.4239 3.6810 3.6810 3.6815 3.6815 3.9039 3.9039 3.9394 3.9394 3.9414 3.9414 10.7795 10.7795 10.7803 10.7803 11.4030 11.4030 13.1277 13.1277 13.1307 13.1307 13.6865 13.6865 13.6866 13.6866 14.0045 14.0045 14.3929 14.3929 14.3937 14.3937 14.9961 14.9961 15.2550 15.2550 15.2586 15.2586 15.4492 15.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4088 ( 10725 PWs) bands (ev): -67.9889 -67.9889 -67.9889 -67.9889 -67.9887 -67.9887 -67.9872 -67.9872 -67.9870 -67.9870 -67.9870 -67.9870 -34.9444 -34.9444 -34.9442 -34.9442 -34.9418 -34.9418 -34.9357 -34.9357 -34.9342 -34.9342 -34.9335 -34.9335 -34.6651 -34.6651 -34.6633 -34.6633 -34.6624 -34.6624 -34.6564 -34.6564 -34.6563 -34.6563 -34.6541 -34.6541 -34.6480 -34.6480 -34.6456 -34.6456 -34.6443 -34.6443 -34.6402 -34.6402 -34.6384 -34.6384 -34.6368 -34.6368 -17.6282 -17.6282 -17.5327 -17.5327 -17.5320 -17.5320 -17.3171 -17.3171 -17.3165 -17.3165 -17.2141 -17.2141 -13.9781 -13.9781 -13.9781 -13.9781 -12.8082 -12.8082 -12.6374 -12.6374 -12.6373 -12.6373 -12.4925 -12.4925 -1.7714 -1.7714 -1.7711 -1.7711 -1.2236 -1.2236 -0.4024 -0.4024 -0.3978 -0.3978 -0.1042 -0.1042 0.1003 0.1003 0.1085 0.1085 0.2945 0.2945 0.6365 0.6365 0.6571 0.6571 0.6762 0.6762 0.8694 0.8694 0.9220 0.9220 0.9282 0.9282 1.1293 1.1293 1.1400 1.1400 1.2383 1.2383 1.3594 1.3594 1.3600 1.3600 1.4341 1.4341 1.6084 1.6084 1.6105 1.6105 1.9392 1.9392 1.9690 1.9690 1.9702 1.9702 2.8166 2.8166 3.0731 3.0731 3.1482 3.1482 3.1619 3.1619 3.3556 3.3556 3.3563 3.3563 3.3950 3.3950 3.6295 3.6295 3.9716 3.9716 3.9718 3.9718 11.3009 11.3009 11.3014 11.3014 11.7801 11.7801 12.7261 12.7261 12.7270 12.7270 14.0446 14.0446 14.0481 14.0481 14.3649 14.3649 14.8312 14.8312 14.8322 14.8322 15.4045 15.4045 15.6565 15.6565 15.8423 15.8423 15.8444 15.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8175 ( 10752 PWs) bands (ev): -67.9878 -67.9878 -67.9878 -67.9878 -67.9877 -67.9877 -67.9867 -67.9867 -67.9865 -67.9865 -67.9865 -67.9865 -34.9474 -34.9474 -34.9463 -34.9463 -34.9436 -34.9436 -34.9408 -34.9408 -34.9387 -34.9387 -34.9385 -34.9385 -34.6663 -34.6663 -34.6657 -34.6657 -34.6637 -34.6637 -34.6610 -34.6610 -34.6598 -34.6598 -34.6592 -34.6592 -34.6518 -34.6518 -34.6499 -34.6499 -34.6498 -34.6498 -34.6448 -34.6448 -34.6439 -34.6439 -34.6415 -34.6415 -17.5141 -17.5141 -17.4444 -17.4444 -17.4440 -17.4440 -17.2951 -17.2951 -17.2947 -17.2947 -17.2256 -17.2256 -13.8569 -13.8569 -13.8569 -13.8569 -12.6729 -12.6729 -12.5535 -12.5535 -12.5534 -12.5534 -12.4493 -12.4493 -1.5683 -1.5683 -1.5680 -1.5680 -0.9576 -0.9576 -0.4722 -0.4722 -0.4712 -0.4712 -0.1929 -0.1929 -0.1866 -0.1866 -0.1299 -0.1299 0.2383 0.2383 0.2427 0.2427 0.3134 0.3134 0.5142 0.5142 0.5856 0.5856 0.5963 0.5963 0.5999 0.5999 0.9318 0.9318 0.9340 0.9340 0.9412 0.9412 1.2570 1.2570 1.2592 1.2592 1.2731 1.2731 1.5328 1.5328 1.5365 1.5365 1.8496 1.8496 1.9652 1.9652 1.9697 1.9697 2.6005 2.6005 2.7628 2.7628 2.7642 2.7642 2.8034 2.8034 3.1408 3.1408 3.1562 3.1562 3.2410 3.2410 3.3332 3.3332 4.0016 4.0016 4.0018 4.0018 11.2629 11.2629 11.2629 11.2629 12.7568 12.7568 13.1539 13.1539 13.1547 13.1547 14.9740 14.9740 14.9776 14.9776 15.1428 15.1428 15.7886 15.7886 15.7888 15.7888 16.0121 16.0121 16.2588 16.2588 16.8936 16.8937 16.8945 16.8946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2263 ( 10767 PWs) bands (ev): -67.9868 -67.9868 -67.9868 -67.9868 -67.9867 -67.9867 -67.9863 -67.9863 -67.9863 -67.9863 -67.9863 -67.9863 -34.9489 -34.9489 -34.9471 -34.9471 -34.9467 -34.9467 -34.9446 -34.9446 -34.9444 -34.9444 -34.9430 -34.9430 -34.6695 -34.6695 -34.6692 -34.6692 -34.6681 -34.6681 -34.6670 -34.6670 -34.6661 -34.6661 -34.6656 -34.6656 -34.6510 -34.6510 -34.6493 -34.6493 -34.6490 -34.6490 -34.6465 -34.6465 -34.6463 -34.6463 -34.6447 -34.6447 -17.3801 -17.3801 -17.3518 -17.3518 -17.3516 -17.3516 -17.2985 -17.2985 -17.2983 -17.2983 -17.2766 -17.2766 -13.7544 -13.7544 -13.7544 -13.7544 -12.5280 -12.5280 -12.4850 -12.4850 -12.4849 -12.4849 -12.4466 -12.4466 -1.3896 -1.3896 -1.3894 -1.3894 -0.8084 -0.8084 -0.8081 -0.8081 -0.6343 -0.6343 -0.4425 -0.4425 -0.4387 -0.4387 -0.3385 -0.3385 -0.0667 -0.0667 -0.0636 -0.0636 0.0895 0.0895 0.1668 0.1668 0.4059 0.4059 0.4107 0.4107 0.7176 0.7176 0.9987 0.9987 1.0101 1.0101 1.0243 1.0243 1.2253 1.2253 1.2348 1.2348 1.2378 1.2378 1.4899 1.4899 1.5040 1.5040 1.5544 1.5544 1.9311 1.9311 1.9369 1.9369 2.4229 2.4229 2.4284 2.4284 2.4302 2.4302 2.5009 2.5009 3.0944 3.0944 3.1102 3.1102 3.2067 3.2067 3.2595 3.2595 4.0193 4.0193 4.0196 4.0196 10.6978 10.6978 10.6981 10.6981 14.0615 14.0615 14.5098 14.5098 14.5101 14.5101 15.3044 15.3044 15.5151 15.5151 15.5178 15.5178 16.1102 16.1102 16.1109 16.1109 16.2723 16.2723 16.4410 16.4410 16.6981 16.6981 16.7116 16.7116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5791 ev ! total energy = -1262.33621540 Ry Harris-Foulkes estimate = -1262.33621540 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -849.90919444 Ry hartree contribution = 474.92230682 Ry xc contribution = -215.81128738 Ry ewald contribution = -671.53804040 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Mg3BxOFx3.save init_run : 3.94s CPU 4.04s WALL ( 1 calls) electrons : 140.41s CPU 141.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.67s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 124.81s CPU 125.72s WALL ( 9 calls) sum_band : 15.07s CPU 15.21s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.10s WALL ( 10 calls) newd : 0.26s CPU 0.26s WALL ( 10 calls) mix_rho : 0.08s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 228 calls) cegterg : 123.40s CPU 124.29s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.30s WALL ( 108 calls) addusdens : 0.21s CPU 0.21s WALL ( 9 calls) Called by *egterg: h_psi : 77.65s CPU 78.55s WALL ( 555 calls) s_psi : 2.95s CPU 2.86s WALL ( 555 calls) g_psi : 0.06s CPU 0.07s WALL ( 435 calls) cdiaghg : 34.46s CPU 34.56s WALL ( 543 calls) cegterg:over : 4.78s CPU 4.78s WALL ( 435 calls) cegterg:upda : 2.95s CPU 2.96s WALL ( 435 calls) cegterg:last : 1.13s CPU 1.17s WALL ( 108 calls) cdiaghg:chol : 1.51s CPU 1.57s WALL ( 543 calls) cdiaghg:inve : 1.30s CPU 1.27s WALL ( 543 calls) cdiaghg:para : 2.69s CPU 2.72s WALL ( 1086 calls) Called by h_psi: h_psi:vloc : 71.31s CPU 72.16s WALL ( 555 calls) h_psi:vnl : 6.24s CPU 6.30s WALL ( 555 calls) add_vuspsi : 2.55s CPU 2.65s WALL ( 555 calls) General routines calbec : 5.00s CPU 4.96s WALL ( 663 calls) fft : 0.32s CPU 0.32s WALL ( 294 calls) ffts : 0.04s CPU 0.05s WALL ( 76 calls) fftw : 80.76s CPU 82.09s WALL ( 246492 calls) interpolate : 0.12s CPU 0.13s WALL ( 76 calls) Parallel routines fft_scatter : 50.64s CPU 51.41s WALL ( 246862 calls) PWSCF : 2m31.78s CPU 2m35.03s WALL This run was terminated on: 23:10:26 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=