Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:36:22 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 86 50 14 2218 976 154 Max 87 51 15 2221 986 157 Sum 3115 1813 517 79905 35309 5559 bravais-lattice index = 14 lattice parameter (alat) = 11.8316 a.u. unit-cell volume = 811.9107 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.831574 celldm(2)= 1.000000 celldm(3)= 0.566044 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 0.566044 ) 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 1.766648 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.2830219 ) 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 ) ( 0.2830219 ) 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 ) ( 0.2830219 ) 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 ) ( 0.2830219 ) 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 ) ( 0.2830219 ) 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 ) ( 0.2830219 ) 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2208310), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4416620), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6624929), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8833239), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2208310), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4416620), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.6624929), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.8833239), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2208310), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4416620), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.6624929), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.8833239), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2208310), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4416620), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.6624929), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.8833239), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2208310), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4416620), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.6624929), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.8833239), wk = 0.0300000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0600000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0600000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0300000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0600000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0600000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0300000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0600000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0600000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0300000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0600000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0600000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0300000 Dense grid: 79905 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 35309 G-vectors FFT dimensions: ( 54, 54, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 244, 76) NL pseudopotentials 0.31 Mb ( 122, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2221) G-vector shells 0.01 Mb ( 1027) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 244, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.38 Mb ( 164, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.99180, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 7.6 secs total energy = -367.66617102 Ry Harris-Foulkes estimate = -370.22044011 Ry estimated scf accuracy < 3.48084092 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.8 secs total energy = -368.35560099 Ry Harris-Foulkes estimate = -370.24963195 Ry estimated scf accuracy < 3.96283125 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-03, avg # of iterations = 2.6 total cpu time spent up to now is 17.1 secs total energy = -368.47534843 Ry Harris-Foulkes estimate = -368.74058805 Ry estimated scf accuracy < 0.48463435 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 4.2 total cpu time spent up to now is 23.3 secs total energy = -369.16401729 Ry Harris-Foulkes estimate = -369.51612270 Ry estimated scf accuracy < 0.98436710 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 1.2 total cpu time spent up to now is 26.3 secs total energy = -369.15923685 Ry Harris-Foulkes estimate = -369.20185209 Ry estimated scf accuracy < 0.31455955 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 3.2 total cpu time spent up to now is 31.0 secs total energy = -369.23127881 Ry Harris-Foulkes estimate = -369.23193355 Ry estimated scf accuracy < 0.03142330 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 1.8 total cpu time spent up to now is 34.1 secs total energy = -369.23013390 Ry Harris-Foulkes estimate = -369.23200167 Ry estimated scf accuracy < 0.03000184 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 1.0 total cpu time spent up to now is 37.0 secs total energy = -369.22759700 Ry Harris-Foulkes estimate = -369.23033017 Ry estimated scf accuracy < 0.02504274 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-05, avg # of iterations = 1.3 total cpu time spent up to now is 40.0 secs total energy = -369.22454132 Ry Harris-Foulkes estimate = -369.22783411 Ry estimated scf accuracy < 0.01740177 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 2.7 total cpu time spent up to now is 43.4 secs total energy = -369.22524148 Ry Harris-Foulkes estimate = -369.22519277 Ry estimated scf accuracy < 0.00745939 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 4.1 total cpu time spent up to now is 47.2 secs total energy = -369.22527191 Ry Harris-Foulkes estimate = -369.22539428 Ry estimated scf accuracy < 0.00726164 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 2.3 total cpu time spent up to now is 50.5 secs total energy = -369.22524847 Ry Harris-Foulkes estimate = -369.22539762 Ry estimated scf accuracy < 0.00607464 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 53.4 secs total energy = -369.22471801 Ry Harris-Foulkes estimate = -369.22530512 Ry estimated scf accuracy < 0.00539861 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-06, avg # of iterations = 1.4 total cpu time spent up to now is 56.4 secs total energy = -369.22373420 Ry Harris-Foulkes estimate = -369.22478798 Ry estimated scf accuracy < 0.00370772 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-06, avg # of iterations = 3.7 total cpu time spent up to now is 60.4 secs total energy = -369.22437552 Ry Harris-Foulkes estimate = -369.22414080 Ry estimated scf accuracy < 0.00063791 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-07, avg # of iterations = 3.5 total cpu time spent up to now is 64.2 secs total energy = -369.22450638 Ry Harris-Foulkes estimate = -369.22442855 Ry estimated scf accuracy < 0.00117782 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-07, avg # of iterations = 1.1 total cpu time spent up to now is 67.1 secs total energy = -369.22465627 Ry Harris-Foulkes estimate = -369.22452761 Ry estimated scf accuracy < 0.00147190 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 70.0 secs total energy = -369.22425042 Ry Harris-Foulkes estimate = -369.22466881 Ry estimated scf accuracy < 0.00187250 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-07, avg # of iterations = 1.2 total cpu time spent up to now is 73.0 secs total energy = -369.22399697 Ry Harris-Foulkes estimate = -369.22428654 Ry estimated scf accuracy < 0.00094361 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-07, avg # of iterations = 4.0 total cpu time spent up to now is 77.5 secs total energy = -369.22406789 Ry Harris-Foulkes estimate = -369.22411057 Ry estimated scf accuracy < 0.00012086 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 4.2 total cpu time spent up to now is 82.2 secs total energy = -369.22408526 Ry Harris-Foulkes estimate = -369.22410663 Ry estimated scf accuracy < 0.00003178 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-08, avg # of iterations = 3.4 total cpu time spent up to now is 87.5 secs total energy = -369.22409610 Ry Harris-Foulkes estimate = -369.22410055 Ry estimated scf accuracy < 0.00001009 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 1.1 total cpu time spent up to now is 90.4 secs total energy = -369.22409607 Ry Harris-Foulkes estimate = -369.22409679 Ry estimated scf accuracy < 0.00000180 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 4.0 total cpu time spent up to now is 96.0 secs total energy = -369.22409763 Ry Harris-Foulkes estimate = -369.22409793 Ry estimated scf accuracy < 0.00000078 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 98.9 secs total energy = -369.22409756 Ry Harris-Foulkes estimate = -369.22409767 Ry estimated scf accuracy < 0.00000021 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 3.8 total cpu time spent up to now is 103.9 secs total energy = -369.22409773 Ry Harris-Foulkes estimate = -369.22409775 Ry estimated scf accuracy < 0.00000012 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.1 total cpu time spent up to now is 106.8 secs total energy = -369.22409770 Ry Harris-Foulkes estimate = -369.22409773 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.4 total cpu time spent up to now is 111.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4413 PWs) bands (ev): -33.7642 -33.7642 -33.7405 -33.7405 -15.1337 -15.1337 -14.8629 -14.8629 -14.2734 -14.2734 -13.9082 -13.9082 -13.6194 -13.6194 -13.4962 -13.4962 -13.4006 -13.4006 -12.5312 -12.5312 -12.5056 -12.5056 -12.3053 -12.3053 -12.0024 -12.0024 -11.7556 -11.7556 -0.6578 -0.6578 0.0529 0.0529 0.0923 0.0923 0.9196 0.9196 1.2109 1.2109 1.2154 1.2154 2.9368 2.9368 3.8316 3.8316 3.9319 3.9319 4.0199 4.0199 4.0228 4.0228 4.3603 4.3603 4.3753 4.3753 4.4327 4.4327 4.4349 4.4349 5.1419 5.1419 5.1842 5.1842 5.9466 5.9466 10.0713 10.0713 11.8240 11.8240 12.1767 12.1767 12.2422 12.2422 13.1358 13.1358 13.2071 13.2071 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 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 0.2208 ( 4407 PWs) bands (ev): -33.7586 -33.7586 -33.7366 -33.7366 -15.1145 -15.1145 -14.8822 -14.8822 -14.2151 -14.2151 -13.8765 -13.8765 -13.8556 -13.8556 -13.7000 -13.7000 -13.1011 -13.1011 -12.5197 -12.5197 -12.3994 -12.3994 -12.3556 -12.3556 -12.0272 -12.0272 -11.8277 -11.8277 -0.5359 -0.5359 0.0768 0.0768 0.1151 0.1151 0.9531 0.9531 1.0743 1.0743 1.0785 1.0785 2.9416 2.9416 3.8892 3.8892 3.9492 3.9492 4.0351 4.0351 4.0452 4.0452 4.1262 4.1262 4.1427 4.1427 4.6115 4.6115 4.6132 4.6132 5.1671 5.1671 5.2037 5.2037 5.6533 5.6533 10.3922 10.3922 11.9785 11.9785 12.2298 12.2298 12.2880 12.2880 13.2537 13.2537 13.3232 13.3232 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 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 0.4417 ( 4383 PWs) bands (ev): -33.7447 -33.7447 -33.7278 -33.7278 -15.0904 -15.0904 -14.9709 -14.9709 -14.0584 -14.0584 -14.0520 -14.0520 -14.0029 -14.0029 -13.7187 -13.7187 -12.8392 -12.8392 -12.4850 -12.4850 -12.4664 -12.4664 -12.3752 -12.3752 -12.0267 -12.0267 -11.9828 -11.9828 -0.2141 -0.2141 0.1397 0.1397 0.1741 0.1741 0.7886 0.7886 0.7898 0.7898 0.9853 0.9853 2.9585 2.9585 3.8941 3.8941 3.9233 3.9233 3.9640 3.9640 4.0150 4.0150 4.0335 4.0335 4.0763 4.0763 4.7312 4.7312 4.7339 4.7339 5.0638 5.0638 5.1906 5.1906 5.2107 5.2107 11.1204 11.1204 12.3669 12.3669 12.4359 12.4359 12.4781 12.4781 13.5382 13.5382 13.6057 13.6057 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 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 0.6625 ( 4424 PWs) bands (ev): -33.7294 -33.7294 -33.7202 -33.7202 -15.1215 -15.1215 -15.0991 -15.0991 -14.1323 -14.1323 -14.0932 -14.0932 -13.8240 -13.8240 -13.5846 -13.5846 -12.7992 -12.7992 -12.6042 -12.6042 -12.5532 -12.5532 -12.2992 -12.2992 -12.2268 -12.2268 -11.9267 -11.9267 0.2031 0.2031 0.2262 0.2262 0.2535 0.2535 0.5240 0.5240 0.5300 0.5300 0.8849 0.8849 3.0688 3.0688 3.7796 3.7796 3.7839 3.7839 3.8199 3.8199 3.9115 3.9115 3.9426 3.9426 4.3155 4.3155 4.6912 4.6912 4.8256 4.8256 4.8297 4.8297 5.1122 5.1122 5.1218 5.1218 11.9348 11.9348 12.7249 12.7249 12.8324 12.8324 12.8615 12.8615 13.6459 13.6459 13.6942 13.6942 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 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 0.0000-0.8833 ( 4406 PWs) bands (ev): -33.7200 -33.7200 -33.7200 -33.7200 -15.1562 -15.1562 -15.1562 -15.1562 -14.1149 -14.1149 -14.1149 -14.1149 -13.6190 -13.6190 -13.6190 -13.6190 -12.7269 -12.7269 -12.7269 -12.7269 -12.5432 -12.5432 -12.5432 -12.5432 -12.0122 -12.0122 -12.0122 -12.0122 0.3418 0.3418 0.3418 0.3418 0.3597 0.3597 0.3597 0.3597 0.6046 0.6046 0.6046 0.6046 3.3671 3.3671 3.3671 3.3671 3.8046 3.8046 3.8046 3.8046 3.8429 3.8429 3.8429 3.8429 4.5369 4.5369 4.5369 4.5369 4.9633 4.9633 4.9633 4.9633 4.9635 4.9635 4.9635 4.9635 12.5865 12.5865 12.5865 12.5865 13.3138 13.3138 13.3138 13.3138 13.3418 13.3418 13.3418 13.3418 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 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 0.2309-0.0000 ( 4414 PWs) bands (ev): -33.7622 -33.7622 -33.7424 -33.7424 -15.1360 -15.1360 -14.9318 -14.9318 -14.2358 -14.2358 -13.9979 -13.9979 -13.5340 -13.5340 -13.4298 -13.4298 -13.3016 -13.3016 -12.5664 -12.5664 -12.5062 -12.5062 -12.3355 -12.3355 -12.0252 -12.0252 -11.7982 -11.7982 -0.5611 -0.5611 0.0052 0.0052 0.0435 0.0435 0.9307 0.9307 1.1596 1.1596 1.1825 1.1825 3.0489 3.0489 3.7867 3.7867 3.8313 3.8313 3.8758 3.8758 3.9864 3.9864 4.3376 4.3376 4.3610 4.3610 4.6082 4.6082 4.7161 4.7161 4.9916 4.9916 5.2027 5.2027 5.8533 5.8533 10.3220 10.3220 12.0125 12.0125 12.2602 12.2602 12.4092 12.4092 13.0730 13.0730 13.2257 13.2257 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 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 0.2309 0.2208 ( 4412 PWs) bands (ev): -33.7568 -33.7568 -33.7385 -33.7385 -15.1168 -15.1168 -14.9384 -14.9384 -14.2143 -14.2143 -13.9821 -13.9821 -13.7609 -13.7609 -13.5979 -13.5979 -13.0190 -13.0190 -12.5247 -12.5247 -12.4438 -12.4438 -12.3587 -12.3587 -12.0539 -12.0539 -11.8654 -11.8654 -0.4544 -0.4544 0.0256 0.0256 0.0594 0.0594 0.9634 0.9634 1.0483 1.0483 1.0590 1.0590 3.0439 3.0439 3.8118 3.8118 3.8551 3.8551 3.8909 3.8909 3.9662 3.9662 4.2505 4.2505 4.2753 4.2753 4.6146 4.6146 4.7872 4.7872 4.9509 4.9509 5.2125 5.2125 5.7223 5.7223 10.5634 10.5634 12.1601 12.1601 12.3240 12.3240 12.4661 12.4661 13.1949 13.1949 13.3441 13.3441 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 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 0.2309 0.4417 ( 4406 PWs) bands (ev): -33.7432 -33.7432 -33.7292 -33.7292 -15.0953 -15.0953 -15.0000 -15.0000 -14.1945 -14.1945 -14.0101 -14.0101 -13.9120 -13.9120 -13.6407 -13.6407 -12.8185 -12.8185 -12.5587 -12.5586 -12.4235 -12.4235 -12.3520 -12.3520 -12.0921 -12.0921 -11.9658 -11.9658 -0.1847 -0.1847 0.0807 0.0808 0.1103 0.1103 0.7844 0.7844 0.8170 0.8170 0.9954 0.9954 3.0492 3.0492 3.7563 3.7563 3.8040 3.8040 3.9179 3.9179 3.9767 3.9767 4.0934 4.0934 4.2399 4.2399 4.5959 4.5959 4.8205 4.8205 4.9205 4.9205 5.1868 5.1868 5.4825 5.4825 11.1437 11.1437 12.5284 12.5284 12.5735 12.5735 12.6824 12.6824 13.5100 13.5100 13.6390 13.6390 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 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 0.2309 0.6625 ( 4411 PWs) bands (ev): -33.7286 -33.7286 -33.7210 -33.7210 -15.1316 -15.1316 -15.1130 -15.1130 -14.1652 -14.1652 -14.0908 -14.0908 -13.7575 -13.7575 -13.5502 -13.5502 -12.8162 -12.8162 -12.6769 -12.6769 -12.5531 -12.5531 -12.3504 -12.3504 -12.1445 -12.1445 -11.9015 -11.9015 0.0959 0.0959 0.1739 0.1739 0.2122 0.2122 0.5200 0.5200 0.6255 0.6255 0.9061 0.9061 3.1168 3.1168 3.5914 3.5914 3.6770 3.6770 3.8396 3.8396 3.9023 3.9023 4.1506 4.1506 4.2547 4.2547 4.6263 4.6263 4.8062 4.8062 5.0207 5.0207 5.0634 5.0634 5.2602 5.2602 11.8586 11.8586 12.8761 12.8761 12.9963 12.9963 13.0563 13.0563 13.6591 13.6592 13.7478 13.7478 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 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 0.2309-0.8833 ( 4424 PWs) bands (ev): -33.7200 -33.7200 -33.7200 -33.7200 -15.1675 -15.1675 -15.1674 -15.1674 -14.1116 -14.1116 -14.1106 -14.1106 -13.5897 -13.5897 -13.5868 -13.5868 -12.7657 -12.7657 -12.7545 -12.7545 -12.5835 -12.5835 -12.5731 -12.5731 -11.9595 -11.9595 -11.9585 -11.9585 0.2313 0.2313 0.2372 0.2372 0.3143 0.3143 0.3213 0.3213 0.7012 0.7012 0.7022 0.7022 3.2945 3.2945 3.2950 3.2950 3.7201 3.7201 3.7209 3.7209 4.0027 4.0027 4.0029 4.0029 4.4943 4.4943 4.4953 4.4953 4.9165 4.9165 4.9215 4.9215 5.1127 5.1127 5.1162 5.1162 12.5689 12.5689 12.5709 12.5709 13.4095 13.4095 13.4271 13.4271 13.4790 13.4790 13.4912 13.4912 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 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 0.4619-0.0000 ( 4416 PWs) bands (ev): -33.7576 -33.7576 -33.7471 -33.7471 -15.1268 -15.1268 -15.0398 -15.0398 -14.2040 -14.2040 -14.0480 -14.0480 -13.5189 -13.5189 -13.3468 -13.3468 -12.9963 -12.9963 -12.6925 -12.6925 -12.4839 -12.4839 -12.3976 -12.3976 -12.0976 -12.0976 -11.8525 -11.8525 -0.3361 -0.3361 -0.1226 -0.1226 -0.0349 -0.0349 0.9513 0.9513 1.0595 1.0595 1.1272 1.1272 3.2883 3.2883 3.6181 3.6181 3.7321 3.7321 3.7804 3.7804 3.9956 3.9956 4.2974 4.2974 4.3392 4.3392 4.7372 4.7372 4.7981 4.7981 5.1458 5.1458 5.2570 5.2570 5.5974 5.5974 10.7095 10.7095 12.3353 12.3353 12.4469 12.4469 12.5933 12.5933 13.0877 13.0877 13.3787 13.3787 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 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 0.4619 0.2208 ( 4426 PWs) bands (ev): -33.7525 -33.7525 -33.7427 -33.7427 -15.1101 -15.1101 -15.0295 -15.0295 -14.2360 -14.2360 -13.9969 -13.9969 -13.7302 -13.7302 -13.4563 -13.4563 -12.8245 -12.8245 -12.5738 -12.5738 -12.5078 -12.5078 -12.3605 -12.3605 -12.1413 -12.1413 -11.9112 -11.9112 -0.2694 -0.2694 -0.0907 -0.0907 -0.0300 -0.0300 0.9632 0.9632 0.9959 0.9959 1.0346 1.0346 3.2571 3.2571 3.6820 3.6820 3.7659 3.7659 3.8164 3.8164 3.9037 3.9037 4.2605 4.2605 4.3691 4.3691 4.4746 4.4746 4.8028 4.8028 5.1111 5.1111 5.2960 5.2960 5.6510 5.6510 10.8191 10.8191 12.4445 12.4445 12.5725 12.5725 12.7087 12.7087 13.2024 13.2025 13.4967 13.4967 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 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 0.4619 0.4417 ( 4410 PWs) bands (ev): -33.7399 -33.7399 -33.7325 -33.7325 -15.0999 -15.0999 -15.0473 -15.0473 -14.2813 -14.2813 -13.9931 -13.9931 -13.8432 -13.8432 -13.5154 -13.5154 -12.7626 -12.7626 -12.6480 -12.6480 -12.4505 -12.4505 -12.2592 -12.2592 -12.1628 -12.1628 -11.9909 -11.9909 -0.1530 -0.1530 -0.0032 -0.0032 0.0437 0.0437 0.7596 0.7596 0.8523 0.8523 1.0063 1.0063 3.2097 3.2097 3.6598 3.6598 3.7608 3.7608 3.8009 3.8009 3.9860 3.9860 4.0478 4.0478 4.2310 4.2310 4.4801 4.4801 4.7880 4.7880 5.0711 5.0711 5.2615 5.2615 5.6223 5.6223 11.1632 11.1632 12.7684 12.7684 12.9503 12.9503 13.0487 13.0487 13.4947 13.4947 13.7765 13.7766 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 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 0.4619 0.6625 ( 4412 PWs) bands (ev): -33.7268 -33.7268 -33.7227 -33.7227 -15.1496 -15.1496 -15.1318 -15.1318 -14.2173 -14.2173 -14.0684 -14.0684 -13.6743 -13.6743 -13.4813 -13.4813 -12.8353 -12.8353 -12.7639 -12.7639 -12.6015 -12.6015 -12.3941 -12.3941 -12.0200 -12.0200 -11.8915 -11.8915 -0.0375 -0.0375 0.0861 0.0861 0.1905 0.1905 0.4943 0.4943 0.7239 0.7239 0.9353 0.9353 3.1936 3.1936 3.4520 3.4520 3.5404 3.5404 3.7295 3.7295 4.1192 4.1192 4.1703 4.1703 4.3831 4.3831 4.4355 4.4355 4.8260 4.8260 4.9140 4.9140 5.2715 5.2715 5.4417 5.4417 11.7577 11.7577 13.2010 13.2010 13.3502 13.3502 13.4412 13.4412 13.6693 13.6693 13.8106 13.8106 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 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 0.4619-0.8833 ( 4434 PWs) bands (ev): -33.7200 -33.7200 -33.7200 -33.7200 -15.1849 -15.1849 -15.1848 -15.1848 -14.1085 -14.1085 -14.1069 -14.1069 -13.5319 -13.5319 -13.5266 -13.5266 -12.8416 -12.8416 -12.8260 -12.8260 -12.6144 -12.6144 -12.6014 -12.6014 -11.8879 -11.8879 -11.8867 -11.8867 0.1107 0.1107 0.1145 0.1145 0.2609 0.2609 0.2655 0.2655 0.7934 0.7934 0.7941 0.7941 3.2465 3.2465 3.2471 3.2471 3.5831 3.5831 3.5840 3.5840 4.2463 4.2463 4.2472 4.2472 4.4504 4.4504 4.4520 4.4520 4.8188 4.8188 4.8232 4.8232 5.3033 5.3033 5.3051 5.3051 12.5534 12.5534 12.5559 12.5559 13.6666 13.6666 13.7029 13.7029 13.7417 13.7417 13.7631 13.7631 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 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 = 0.2000 0.3464-0.0000 ( 4411 PWs) bands (ev): -33.7587 -33.7587 -33.7459 -33.7459 -15.1375 -15.1375 -15.0089 -15.0089 -14.2180 -14.2180 -14.0363 -14.0363 -13.5237 -13.5237 -13.3436 -13.3436 -13.0894 -13.0894 -12.6380 -12.6380 -12.5198 -12.5198 -12.3642 -12.3642 -12.0760 -12.0760 -11.8482 -11.8482 -0.4013 -0.4013 -0.0647 -0.0647 -0.0309 -0.0309 0.9488 0.9488 1.0906 1.0906 1.1225 1.1225 3.2387 3.2387 3.6186 3.6186 3.7915 3.7915 3.8251 3.8251 3.9414 3.9414 4.2855 4.2855 4.3774 4.3774 4.7633 4.7633 4.8176 4.8176 4.9948 4.9948 5.2572 5.2572 5.6786 5.6786 10.6301 10.6301 12.2601 12.2601 12.4152 12.4152 12.6482 12.6482 13.0989 13.0989 13.1812 13.1812 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 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 = 0.2000 0.3464 0.2208 ( 4419 PWs) bands (ev): -33.7535 -33.7535 -33.7417 -33.7417 -15.1172 -15.1172 -15.0057 -15.0057 -14.2352 -14.2352 -13.9963 -13.9963 -13.7315 -13.7315 -13.4811 -13.4811 -12.8779 -12.8779 -12.5441 -12.5441 -12.5095 -12.5095 -12.3567 -12.3567 -12.1136 -12.1136 -11.9087 -11.9087 -0.3220 -0.3220 -0.0451 -0.0451 -0.0187 -0.0187 0.9683 0.9683 1.0126 1.0126 1.0256 1.0256 3.2186 3.2186 3.6773 3.6773 3.7860 3.7860 3.8359 3.8359 3.9360 3.9360 4.2692 4.2692 4.3038 4.3038 4.5478 4.5478 4.8033 4.8033 5.0889 5.0889 5.2423 5.2423 5.6802 5.6802 10.7683 10.7683 12.3909 12.3909 12.5125 12.5125 12.7421 12.7421 13.2123 13.2123 13.3026 13.3026 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 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 = 0.2000 0.3464 0.4417 ( 4422 PWs) bands (ev): -33.7408 -33.7408 -33.7317 -33.7317 -15.0988 -15.0988 -15.0387 -15.0387 -14.2743 -14.2743 -13.9756 -13.9756 -13.8652 -13.8652 -13.5436 -13.5436 -12.7792 -12.7792 -12.6236 -12.6236 -12.4420 -12.4420 -12.2831 -12.2831 -12.1477 -12.1477 -11.9841 -11.9841 -0.1499 -0.1499 0.0188 0.0188 0.0394 0.0394 0.7510 0.7510 0.8653 0.8653 0.9980 0.9980 3.1908 3.1908 3.6355 3.6355 3.7659 3.7659 3.8262 3.8262 3.9823 3.9823 4.0730 4.0730 4.2865 4.2865 4.5139 4.5139 4.6944 4.6944 5.1262 5.1262 5.2182 5.2182 5.5924 5.5924 11.1600 11.1600 12.7223 12.7223 12.8584 12.8584 13.0145 13.0145 13.5336 13.5336 13.6096 13.6096 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 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 = 0.2000 0.3464 0.6625 ( 4422 PWs) bands (ev): -33.7272 -33.7272 -33.7223 -33.7223 -15.1461 -15.1461 -15.1281 -15.1281 -14.2247 -14.2247 -14.0474 -14.0474 -13.7022 -13.7022 -13.4935 -13.4935 -12.8303 -12.8303 -12.7374 -12.7374 -12.6063 -12.6063 -12.3805 -12.3805 -12.0491 -12.0491 -11.8877 -11.8877 0.0000 0.0000 0.1068 0.1068 0.1812 0.1812 0.4732 0.4732 0.7354 0.7354 0.9203 0.9203 3.1899 3.1899 3.4418 3.4418 3.6100 3.6100 3.7147 3.7147 4.0770 4.0770 4.1400 4.1400 4.3455 4.3455 4.6524 4.6524 4.6899 4.6899 4.9374 4.9374 5.2494 5.2494 5.3976 5.3976 11.7774 11.7774 13.1211 13.1211 13.2599 13.2599 13.3694 13.3694 13.7074 13.7074 13.7962 13.7962 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 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 = 0.2000 0.3464-0.8833 ( 4420 PWs) bands (ev): -33.7200 -33.7200 -33.7200 -33.7200 -15.1879 -15.1879 -15.1749 -15.1749 -14.1562 -14.1562 -14.0500 -14.0500 -13.6209 -13.6209 -13.4686 -13.4686 -12.8283 -12.8283 -12.7953 -12.7953 -12.6746 -12.6746 -12.5487 -12.5487 -11.9174 -11.9174 -11.8836 -11.8836 0.1479 0.1479 0.1483 0.1483 0.2550 0.2550 0.2622 0.2622 0.7748 0.7748 0.7803 0.7803 3.2547 3.2547 3.2559 3.2559 3.5958 3.5958 3.6106 3.6106 4.1975 4.1975 4.2070 4.2070 4.4478 4.4478 4.4620 4.4620 4.8637 4.8637 4.8786 4.8786 5.2449 5.2449 5.2487 5.2487 12.5619 12.5619 12.5711 12.5711 13.5710 13.5710 13.5994 13.5994 13.7151 13.7151 13.7314 13.7314 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 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 = 0.2000 0.5774-0.0000 ( 4433 PWs) bands (ev): -33.7548 -33.7548 -33.7499 -33.7499 -15.1394 -15.1394 -15.0494 -15.0494 -14.2246 -14.2246 -14.0366 -14.0366 -13.5215 -13.5215 -13.2915 -13.2915 -12.8740 -12.8740 -12.7599 -12.7599 -12.5459 -12.5459 -12.3647 -12.3647 -12.1243 -12.1243 -11.8753 -11.8753 -0.2066 -0.2066 -0.1842 -0.1842 -0.0856 -0.0856 0.9773 0.9773 1.0257 1.0257 1.0790 1.0790 3.4368 3.4368 3.5393 3.5393 3.6857 3.6857 3.7918 3.7918 3.9276 3.9276 4.2477 4.2477 4.4159 4.4159 4.6063 4.6063 4.9336 4.9336 5.2730 5.2730 5.2953 5.2953 5.4374 5.4374 10.8016 10.8016 12.4320 12.4320 12.5106 12.5106 12.7219 12.7219 13.1205 13.1205 13.3709 13.3709 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 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 = 0.2000 0.5774 0.2208 ( 4433 PWs) bands (ev): -33.7499 -33.7499 -33.7453 -33.7453 -15.1154 -15.1154 -15.0455 -15.0455 -14.2538 -14.2538 -13.9915 -13.9915 -13.7158 -13.7158 -13.4165 -13.4165 -12.7315 -12.7315 -12.6256 -12.6256 -12.5314 -12.5314 -12.3471 -12.3471 -12.1725 -12.1725 -11.9323 -11.9323 -0.1727 -0.1727 -0.1397 -0.1397 -0.0714 -0.0714 0.9543 0.9543 0.9864 0.9864 1.0128 1.0128 3.3981 3.3981 3.6215 3.6215 3.6693 3.6693 3.8469 3.8469 3.8906 3.8906 4.2322 4.2322 4.3471 4.3471 4.3938 4.3938 4.8854 4.8854 5.2227 5.2227 5.3497 5.3497 5.5396 5.5396 10.8780 10.8780 12.5554 12.5554 12.6550 12.6550 12.8304 12.8304 13.2428 13.2428 13.4924 13.4924 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 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 = 0.2000 0.5774 0.4417 ( 4425 PWs) bands (ev): -33.7379 -33.7379 -33.7345 -33.7345 -15.0951 -15.0951 -15.0672 -15.0672 -14.3130 -14.3130 -13.9533 -13.9533 -13.8421 -13.8421 -13.4897 -13.4897 -12.7384 -12.7384 -12.6672 -12.6672 -12.4711 -12.4711 -12.2251 -12.2251 -12.1740 -12.1740 -12.0152 -12.0152 -0.1384 -0.1384 -0.0170 -0.0170 0.0173 0.0173 0.7176 0.7176 0.9061 0.9061 0.9855 0.9855 3.3152 3.3152 3.5465 3.5465 3.7775 3.7775 3.8184 3.8184 3.8633 3.8633 4.1632 4.1632 4.2057 4.2057 4.4351 4.4351 4.7471 4.7471 5.0926 5.0926 5.3903 5.3903 5.5881 5.5881 11.1630 11.1630 12.9090 12.9090 13.0567 13.0567 13.1598 13.1598 13.5529 13.5529 13.7926 13.7927 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 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 = 0.2000 0.5774 0.6625 ( 4422 PWs) bands (ev): -33.7257 -33.7257 -33.7238 -33.7238 -15.1556 -15.1556 -15.1359 -15.1359 -14.2589 -14.2589 -14.0143 -14.0143 -13.6792 -13.6792 -13.4552 -13.4552 -12.8123 -12.8123 -12.7821 -12.7821 -12.6628 -12.6628 -12.3880 -12.3880 -11.9797 -11.9797 -11.8983 -11.8983 -0.0477 -0.0477 0.0830 0.0830 0.1565 0.1565 0.4328 0.4328 0.8062 0.8062 0.9122 0.9122 3.2476 3.2476 3.3668 3.3668 3.5720 3.5720 3.6622 3.6622 4.0766 4.0766 4.2274 4.2274 4.4849 4.4849 4.5062 4.5062 4.7457 4.7457 4.8191 4.8191 5.3617 5.3617 5.4591 5.4591 11.7359 11.7359 13.3509 13.3509 13.4942 13.4942 13.5948 13.5948 13.6161 13.6161 13.8529 13.8530 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 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 = 0.2000 0.5774-0.8833 ( 4414 PWs) bands (ev): -33.7200 -33.7200 -33.7200 -33.7200 -15.1998 -15.1998 -15.1793 -15.1793 -14.1799 -14.1799 -14.0092 -14.0092 -13.6445 -13.6445 -13.3831 -13.3831 -12.8616 -12.8616 -12.8536 -12.8536 -12.7061 -12.7061 -12.5389 -12.5389 -11.8926 -11.8926 -11.8442 -11.8442 0.1148 0.1148 0.1198 0.1198 0.2091 0.2091 0.2128 0.2128 0.8082 0.8082 0.8150 0.8150 3.2494 3.2494 3.2512 3.2512 3.5285 3.5285 3.5456 3.5456 4.2952 4.2952 4.2990 4.2990 4.4444 4.4444 4.4812 4.4812 4.8242 4.8242 4.8463 4.8463 5.3029 5.3029 5.3056 5.3056 12.5690 12.5690 12.5835 12.5835 13.7391 13.7391 13.7821 13.7821 13.8761 13.8761 13.8933 13.8933 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 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 7.9566 ev ! total energy = -369.22409771 Ry Harris-Foulkes estimate = -369.22409771 Ry estimated scf accuracy < 5.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -125.87895915 Ry hartree contribution = 95.92243218 Ry xc contribution = -86.44990229 Ry ewald contribution = -252.81766845 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file YxHOx3.save init_run : 1.78s CPU 2.21s WALL ( 1 calls) electrons : 106.08s CPU 107.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.54s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 88.95s CPU 90.36s WALL ( 28 calls) sum_band : 15.41s CPU 15.59s WALL ( 28 calls) v_of_rho : 0.16s CPU 0.18s WALL ( 29 calls) v_h : 0.02s CPU 0.01s WALL ( 29 calls) v_xc : 0.14s CPU 0.17s WALL ( 29 calls) newd : 1.37s CPU 1.39s WALL ( 29 calls) mix_rho : 0.12s CPU 0.12s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.30s WALL ( 1425 calls) cegterg : 86.17s CPU 87.21s WALL ( 700 calls) Called by sum_band: sum_band:bec : 2.05s CPU 2.10s WALL ( 700 calls) addusdens : 0.97s CPU 0.98s WALL ( 28 calls) Called by *egterg: h_psi : 53.71s CPU 54.34s WALL ( 2476 calls) s_psi : 3.06s CPU 3.08s WALL ( 2476 calls) g_psi : 0.12s CPU 0.11s WALL ( 1751 calls) cdiaghg : 21.68s CPU 21.89s WALL ( 2451 calls) cegterg:over : 3.01s CPU 3.09s WALL ( 1751 calls) cegterg:upda : 2.12s CPU 2.25s WALL ( 1751 calls) cegterg:last : 0.94s CPU 0.96s WALL ( 700 calls) cdiaghg:chol : 1.31s CPU 1.28s WALL ( 2451 calls) cdiaghg:inve : 0.76s CPU 0.81s WALL ( 2451 calls) cdiaghg:para : 1.59s CPU 1.48s WALL ( 4902 calls) Called by h_psi: h_psi:vloc : 45.89s CPU 46.38s WALL ( 2476 calls) h_psi:vnl : 7.62s CPU 7.76s WALL ( 2476 calls) add_vuspsi : 3.72s CPU 3.71s WALL ( 2476 calls) General routines calbec : 5.48s CPU 5.61s WALL ( 3176 calls) fft : 0.31s CPU 0.33s WALL ( 883 calls) ffts : 0.05s CPU 0.04s WALL ( 228 calls) fftw : 50.40s CPU 50.92s WALL ( 625940 calls) interpolate : 0.14s CPU 0.13s WALL ( 228 calls) Parallel routines fft_scatter : 18.60s CPU 19.13s WALL ( 627051 calls) PWSCF : 1m50.78s CPU 1m53.94s WALL This run was terminated on: 18:38:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=