Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:54 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 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 30 17 5 2814 1228 181 Max 31 18 6 2833 1264 191 Sum 2221 1285 361 203369 89565 13459 bravais-lattice index = 14 lattice parameter (alat) = 9.9381 a.u. unit-cell volume = 2053.7252 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.938069 celldm(2)= 1.000000 celldm(3)= 2.416049 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 2.416049 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.413899 ) 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 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2080243 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2080243 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2080243 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2080243 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2080243 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2080243 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2080243 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2080243 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2080243 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2080243 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2080243 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2080243 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1379663), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1379663), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1379663), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1379663), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1379663), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1379663), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1379663), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 203369 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 89565 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 330, 134) NL pseudopotentials 0.97 Mb ( 165, 384) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2829) G-vector shells 0.01 Mb ( 1389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 330, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.57 Mb ( 384, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.95352, renormalised to 112.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 74.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 22.5 secs total energy = -656.61887399 Ry Harris-Foulkes estimate = -659.01631366 Ry estimated scf accuracy < 3.27911791 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 6.1 total cpu time spent up to now is 38.5 secs total energy = -657.15011841 Ry Harris-Foulkes estimate = -659.50569673 Ry estimated scf accuracy < 5.21861694 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 3.9 total cpu time spent up to now is 49.7 secs total energy = -658.24938073 Ry Harris-Foulkes estimate = -658.29515800 Ry estimated scf accuracy < 0.09675741 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-05, avg # of iterations = 6.6 negative rho (up, down): 3.205E-04 0.000E+00 total cpu time spent up to now is 63.7 secs total energy = -658.27991338 Ry Harris-Foulkes estimate = -658.28732497 Ry estimated scf accuracy < 0.02490005 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 5.4 negative rho (up, down): 4.276E-04 0.000E+00 total cpu time spent up to now is 74.9 secs total energy = -658.28273418 Ry Harris-Foulkes estimate = -658.28361391 Ry estimated scf accuracy < 0.00165676 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 6.4 negative rho (up, down): 5.136E-04 0.000E+00 total cpu time spent up to now is 90.1 secs total energy = -658.28324293 Ry Harris-Foulkes estimate = -658.28327807 Ry estimated scf accuracy < 0.00012392 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 3.5 negative rho (up, down): 5.374E-04 0.000E+00 total cpu time spent up to now is 100.0 secs total energy = -658.28326519 Ry Harris-Foulkes estimate = -658.28326536 Ry estimated scf accuracy < 0.00000458 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 4.3 negative rho (up, down): 5.415E-04 0.000E+00 total cpu time spent up to now is 113.5 secs total energy = -658.28327061 Ry Harris-Foulkes estimate = -658.28327169 Ry estimated scf accuracy < 0.00000302 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 1.9 negative rho (up, down): 5.433E-04 0.000E+00 total cpu time spent up to now is 121.6 secs total energy = -658.28327043 Ry Harris-Foulkes estimate = -658.28327078 Ry estimated scf accuracy < 0.00000076 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-10, avg # of iterations = 4.0 negative rho (up, down): 5.429E-04 0.000E+00 total cpu time spent up to now is 133.7 secs total energy = -658.28327100 Ry Harris-Foulkes estimate = -658.28327110 Ry estimated scf accuracy < 0.00000041 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 1.0 negative rho (up, down): 5.425E-04 0.000E+00 total cpu time spent up to now is 141.4 secs total energy = -658.28327094 Ry Harris-Foulkes estimate = -658.28327100 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.0 negative rho (up, down): 5.428E-04 0.000E+00 total cpu time spent up to now is 151.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11141 PWs) bands (ev): -27.2299 -27.2299 -27.2099 -27.2099 -27.2093 -27.2093 -27.1890 -27.1890 -26.6853 -26.6853 -26.6852 -26.6852 -13.0424 -13.0424 -13.0408 -13.0408 -11.5446 -11.5446 -11.5386 -11.5386 -11.4956 -11.4956 -11.4924 -11.4924 -10.0588 -10.0588 -10.0118 -10.0118 -9.9802 -9.9802 -9.9595 -9.9595 -9.5545 -9.5545 -9.5260 -9.5260 -8.9570 -8.9570 -8.9549 -8.9549 -8.9395 -8.9395 -8.9318 -8.9318 -8.8939 -8.8939 -8.8815 -8.8815 -8.8554 -8.8554 -8.8383 -8.8383 -8.4499 -8.4499 -8.4122 -8.4122 -8.4015 -8.4015 -8.3776 -8.3776 -0.7329 -0.7329 -0.5935 -0.5935 -0.1142 -0.1142 -0.0707 -0.0707 1.5269 1.5269 1.5361 1.5361 1.5543 1.5543 1.5652 1.5652 1.8841 1.8841 1.9475 1.9475 4.1301 4.1301 4.1415 4.1415 4.2011 4.2011 4.2162 4.2162 4.6570 4.6570 4.6880 4.6880 4.7158 4.7158 4.7463 4.7463 5.6402 5.6402 5.6404 5.6404 5.8097 5.8097 6.7369 6.7369 6.7789 6.7789 6.8122 6.8122 6.8490 6.8490 6.9258 6.9258 9.2778 9.2778 9.6785 9.6785 9.6805 9.6805 10.2651 10.2651 10.5510 10.5510 10.5623 10.5623 11.1934 11.1934 11.3780 11.3780 11.5315 11.5315 11.6689 11.6689 11.6870 11.6870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1380 ( 11188 PWs) bands (ev): -27.2272 -27.2272 -27.2198 -27.2198 -27.1993 -27.1993 -27.1918 -27.1918 -26.6853 -26.6853 -26.6852 -26.6852 -13.0420 -13.0420 -13.0412 -13.0412 -11.5431 -11.5431 -11.5401 -11.5401 -11.4948 -11.4948 -11.4932 -11.4932 -10.0496 -10.0496 -10.0275 -10.0275 -9.9712 -9.9712 -9.9623 -9.9623 -9.5473 -9.5473 -9.5331 -9.5331 -8.9506 -8.9506 -8.9500 -8.9500 -8.9429 -8.9429 -8.9374 -8.9374 -8.8914 -8.8914 -8.8853 -8.8853 -8.8523 -8.8523 -8.8438 -8.8438 -8.4399 -8.4399 -8.4211 -8.4211 -8.3953 -8.3953 -8.3833 -8.3833 -0.7001 -0.7001 -0.6307 -0.6307 -0.1009 -0.1009 -0.0795 -0.0795 1.5292 1.5292 1.5338 1.5338 1.5570 1.5570 1.5624 1.5624 1.8961 1.8961 1.9274 1.9274 4.1470 4.1470 4.1593 4.1593 4.1824 4.1824 4.1965 4.1965 4.6656 4.6656 4.6810 4.6810 4.7243 4.7243 4.7395 4.7395 5.6402 5.6402 5.6403 5.6403 6.0462 6.0462 6.5882 6.5882 6.7546 6.7546 6.7938 6.7938 6.7949 6.7949 6.8298 6.8298 9.5106 9.5106 9.8482 9.8482 9.8486 9.8486 9.9672 9.9672 10.2602 10.2602 10.2652 10.2652 11.3232 11.3232 11.3823 11.3823 11.8159 11.8159 11.8558 11.8558 11.9249 11.9249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 11157 PWs) bands (ev): -27.2275 -27.2275 -27.2098 -27.2098 -27.2080 -27.2080 -27.1901 -27.1901 -26.6858 -26.6858 -26.6857 -26.6857 -13.0465 -13.0465 -13.0436 -13.0436 -11.6215 -11.6215 -11.6195 -11.6195 -11.5554 -11.5554 -11.5512 -11.5512 -10.0494 -10.0494 -10.0077 -10.0077 -9.9514 -9.9514 -9.9178 -9.9178 -9.5211 -9.5211 -9.5033 -9.5033 -8.9709 -8.9709 -8.9349 -8.9349 -8.9211 -8.9211 -8.9038 -8.9038 -8.8906 -8.8906 -8.8468 -8.8468 -8.8208 -8.8208 -8.7906 -8.7906 -8.4212 -8.4212 -8.3998 -8.3998 -8.3575 -8.3575 -8.3465 -8.3465 -0.6758 -0.6758 -0.5420 -0.5420 0.0011 0.0011 0.0291 0.0291 1.4263 1.4263 1.4313 1.4313 1.5641 1.5641 1.5756 1.5756 1.8735 1.8735 1.8836 1.8836 4.1424 4.1424 4.1829 4.1829 4.1886 4.1886 4.2060 4.2060 4.3851 4.3851 4.3992 4.3992 4.6398 4.6398 4.6621 4.6621 5.4207 5.4207 5.4218 5.4218 5.9457 5.9457 6.5217 6.5217 6.5538 6.5538 6.7620 6.7620 6.8455 6.8455 6.9932 6.9932 9.6881 9.6881 9.8678 9.8678 9.8934 9.8934 10.1826 10.1826 10.6454 10.6454 10.7646 10.7646 11.3376 11.3376 11.4231 11.4231 11.5084 11.5084 11.5716 11.5716 11.7391 11.7391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1380 ( 11142 PWs) bands (ev): -27.2250 -27.2250 -27.2182 -27.2182 -27.1995 -27.1995 -27.1926 -27.1926 -26.6858 -26.6858 -26.6857 -26.6857 -13.0458 -13.0458 -13.0443 -13.0443 -11.6210 -11.6210 -11.6200 -11.6200 -11.5544 -11.5544 -11.5523 -11.5523 -10.0413 -10.0413 -10.0216 -10.0216 -9.9395 -9.9395 -9.9238 -9.9238 -9.5167 -9.5167 -9.5078 -9.5078 -8.9626 -8.9626 -8.9425 -8.9425 -8.9236 -8.9236 -8.9172 -8.9172 -8.8694 -8.8694 -8.8524 -8.8524 -8.8136 -8.8136 -8.7984 -8.7984 -8.4162 -8.4162 -8.4055 -8.4055 -8.3543 -8.3543 -8.3488 -8.3488 -0.6436 -0.6436 -0.5768 -0.5768 0.0090 0.0090 0.0229 0.0229 1.4273 1.4273 1.4299 1.4299 1.5669 1.5669 1.5727 1.5727 1.8741 1.8741 1.8790 1.8790 4.1561 4.1561 4.1805 4.1805 4.1839 4.1839 4.1940 4.1940 4.3907 4.3907 4.3974 4.3974 4.6459 4.6459 4.6570 4.6570 5.4210 5.4210 5.4215 5.4215 6.1522 6.1522 6.4838 6.4838 6.5682 6.5682 6.7332 6.7332 6.7816 6.7816 6.8243 6.8243 9.7383 9.7383 9.9361 9.9361 10.0560 10.0560 10.1494 10.1494 10.4506 10.4506 10.4642 10.4642 11.4794 11.4794 11.6087 11.6087 11.7260 11.7260 11.7477 11.7477 11.8792 11.8793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11175 PWs) bands (ev): -27.2219 -27.2219 -27.2103 -27.2103 -27.2046 -27.2046 -27.1929 -27.1929 -26.6867 -26.6867 -26.6867 -26.6867 -13.0549 -13.0549 -13.0503 -13.0503 -11.7916 -11.7916 -11.7820 -11.7820 -11.6303 -11.6303 -11.6251 -11.6251 -10.0269 -10.0269 -9.9950 -9.9950 -9.9378 -9.9378 -9.9012 -9.9012 -9.4379 -9.4379 -9.4344 -9.4344 -8.9716 -8.9716 -8.9300 -8.9300 -8.9075 -8.9075 -8.8636 -8.8636 -8.8453 -8.8453 -8.8110 -8.8110 -8.7805 -8.7805 -8.7262 -8.7262 -8.3727 -8.3727 -8.3635 -8.3635 -8.2279 -8.2279 -8.2263 -8.2263 -0.5888 -0.5888 -0.4445 -0.4445 0.2591 0.2591 0.2790 0.2790 1.2290 1.2290 1.2448 1.2448 1.6121 1.6121 1.6252 1.6252 1.8109 1.8109 1.8638 1.8638 3.7206 3.7206 3.7632 3.7632 4.1157 4.1157 4.1582 4.1582 4.1689 4.1689 4.1910 4.1910 4.5227 4.5227 4.5306 4.5306 5.0363 5.0363 5.0386 5.0386 6.0948 6.0948 6.2889 6.2889 6.3530 6.3530 6.7734 6.7734 6.8820 6.8820 7.1167 7.1167 9.6941 9.6941 9.7198 9.7198 10.4564 10.4564 10.6903 10.6903 10.8754 10.8754 11.2922 11.2922 11.3491 11.3491 11.4584 11.4584 11.6184 11.6184 11.8062 11.8062 12.3836 12.3836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1380 ( 11170 PWs) bands (ev): -27.2200 -27.2200 -27.2151 -27.2151 -27.1997 -27.1997 -27.1947 -27.1947 -26.6867 -26.6867 -26.6867 -26.6867 -13.0538 -13.0538 -13.0515 -13.0515 -11.7892 -11.7892 -11.7844 -11.7844 -11.6290 -11.6290 -11.6264 -11.6264 -10.0206 -10.0206 -10.0054 -10.0054 -9.9262 -9.9262 -9.9086 -9.9086 -9.4371 -9.4371 -9.4354 -9.4354 -8.9662 -8.9662 -8.9481 -8.9481 -8.8912 -8.8912 -8.8649 -8.8649 -8.8441 -8.8441 -8.8219 -8.8219 -8.7624 -8.7624 -8.7370 -8.7370 -8.3704 -8.3704 -8.3658 -8.3658 -8.2275 -8.2275 -8.2267 -8.2267 -0.5539 -0.5539 -0.4818 -0.4818 0.2641 0.2641 0.2740 0.2740 1.2326 1.2326 1.2405 1.2405 1.6154 1.6154 1.6219 1.6219 1.8244 1.8244 1.8509 1.8509 3.7318 3.7318 3.7531 3.7531 4.1277 4.1277 4.1541 4.1541 4.1664 4.1664 4.1827 4.1827 4.5248 4.5248 4.5287 4.5287 5.0369 5.0369 5.0380 5.0380 6.1752 6.1752 6.2720 6.2720 6.4753 6.4753 6.7988 6.7988 6.8510 6.8510 6.8745 6.8745 9.6956 9.6956 9.7076 9.7076 10.5907 10.5907 10.7092 10.7092 10.7940 10.7940 10.9224 10.9224 11.6935 11.6935 11.7389 11.7389 11.7868 11.7868 11.9434 11.9434 12.2124 12.2124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11200 PWs) bands (ev): -27.2181 -27.2181 -27.2115 -27.2115 -27.2019 -27.2019 -27.1952 -27.1952 -26.6872 -26.6872 -26.6871 -26.6871 -13.0590 -13.0590 -13.0546 -13.0546 -11.8653 -11.8653 -11.8564 -11.8564 -11.6635 -11.6635 -11.6582 -11.6582 -10.0069 -10.0069 -9.9888 -9.9888 -9.9334 -9.9334 -9.9286 -9.9286 -9.3967 -9.3967 -9.3939 -9.3939 -8.9584 -8.9584 -8.9433 -8.9433 -8.8879 -8.8879 -8.8493 -8.8493 -8.8272 -8.8272 -8.7972 -8.7972 -8.7721 -8.7721 -8.7169 -8.7169 -8.3470 -8.3470 -8.3446 -8.3446 -8.1452 -8.1452 -8.1452 -8.1452 -0.5553 -0.5553 -0.3998 -0.3998 0.3910 0.3910 0.4078 0.4078 1.1815 1.1815 1.2105 1.2105 1.6381 1.6381 1.6516 1.6516 1.8143 1.8143 1.8539 1.8539 3.3425 3.3425 3.4027 3.4027 4.0147 4.0147 4.1537 4.1537 4.1659 4.1659 4.1828 4.1828 4.4510 4.4510 4.4529 4.4529 4.8717 4.8717 4.8749 4.8749 6.0263 6.0263 6.3313 6.3313 6.3867 6.3867 6.7827 6.7827 6.9043 6.9043 7.1695 7.1695 9.5462 9.5462 9.7433 9.7433 10.9299 10.9299 10.9660 10.9660 11.0639 11.0639 11.0754 11.0754 11.2601 11.2601 11.5465 11.5465 11.6387 11.6387 11.7200 11.7200 12.6272 12.6274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1380 ( 11198 PWs) bands (ev): -27.2169 -27.2169 -27.2138 -27.2138 -27.1996 -27.1996 -27.1965 -27.1965 -26.6872 -26.6872 -26.6871 -26.6871 -13.0579 -13.0579 -13.0557 -13.0557 -11.8631 -11.8631 -11.8587 -11.8587 -11.6622 -11.6622 -11.6595 -11.6595 -10.0022 -10.0022 -9.9931 -9.9931 -9.9324 -9.9324 -9.9299 -9.9299 -9.3961 -9.3961 -9.3947 -9.3947 -8.9581 -8.9581 -8.9482 -8.9482 -8.8804 -8.8804 -8.8509 -8.8509 -8.8280 -8.8280 -8.8058 -8.8058 -8.7533 -8.7533 -8.7277 -8.7277 -8.3463 -8.3463 -8.3451 -8.3451 -8.1452 -8.1452 -8.1452 -8.1452 -0.5181 -0.5181 -0.4404 -0.4404 0.3954 0.3954 0.4038 0.4038 1.1887 1.1887 1.2032 1.2032 1.6414 1.6414 1.6482 1.6482 1.8248 1.8248 1.8446 1.8446 3.3578 3.3578 3.3877 3.3877 4.0472 4.0472 4.1166 4.1166 4.1696 4.1696 4.1784 4.1784 4.4515 4.4515 4.4524 4.4524 4.8725 4.8725 4.8741 4.8741 6.1128 6.1128 6.2625 6.2625 6.5472 6.5472 6.8113 6.8113 6.8721 6.8721 6.9372 6.9372 9.5946 9.5946 9.6931 9.6931 10.8904 10.8904 10.8975 10.8975 11.0768 11.0768 11.0864 11.0864 11.4072 11.4072 11.5289 11.5289 11.8765 11.8765 12.0803 12.0803 12.2986 12.2986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 11175 PWs) bands (ev): -27.2234 -27.2234 -27.2100 -27.2100 -27.2055 -27.2055 -27.1920 -27.1920 -26.6865 -26.6865 -26.6864 -26.6864 -13.0516 -13.0516 -13.0461 -13.0461 -11.8007 -11.8007 -11.7758 -11.7758 -11.5807 -11.5807 -11.5552 -11.5552 -10.0466 -10.0466 -9.9845 -9.9845 -9.9406 -9.9406 -9.9006 -9.9006 -9.4854 -9.4854 -9.4268 -9.4268 -8.9727 -8.9727 -8.9308 -8.9308 -8.9189 -8.9189 -8.8807 -8.8807 -8.8516 -8.8516 -8.8158 -8.8158 -8.7836 -8.7836 -8.7398 -8.7398 -8.3758 -8.3758 -8.3660 -8.3660 -8.2801 -8.2801 -8.2600 -8.2600 -0.6063 -0.6063 -0.4679 -0.4679 0.1975 0.1975 0.2201 0.2201 1.2376 1.2376 1.2423 1.2423 1.6337 1.6337 1.6398 1.6398 1.8239 1.8239 1.8648 1.8648 3.9301 3.9301 3.9589 3.9589 4.1353 4.1353 4.1469 4.1469 4.1807 4.1807 4.2087 4.2087 4.5238 4.5238 4.5335 4.5335 5.1169 5.1169 5.1194 5.1194 6.1307 6.1307 6.2798 6.2798 6.4158 6.4158 6.7177 6.7177 6.8274 6.8274 7.0903 7.0903 9.7775 9.7775 9.8834 9.8834 10.2527 10.2527 10.4780 10.4780 10.9950 10.9950 11.1193 11.1193 11.1357 11.1357 11.4525 11.4525 11.7000 11.7000 11.7132 11.7132 12.2397 12.2397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1380 ( 11166 PWs) bands (ev): -27.2214 -27.2214 -27.2159 -27.2159 -27.1997 -27.1997 -27.1941 -27.1941 -26.6865 -26.6865 -26.6864 -26.6864 -13.0509 -13.0509 -13.0469 -13.0469 -11.8002 -11.8002 -11.7764 -11.7764 -11.5805 -11.5805 -11.5554 -11.5554 -10.0441 -10.0441 -9.9929 -9.9929 -9.9270 -9.9270 -9.9081 -9.9081 -9.4855 -9.4855 -9.4270 -9.4270 -8.9678 -8.9678 -8.9507 -8.9507 -8.9019 -8.9019 -8.8813 -8.8813 -8.8503 -8.8503 -8.8216 -8.8216 -8.7738 -8.7738 -8.7466 -8.7466 -8.3748 -8.3748 -8.3671 -8.3671 -8.2801 -8.2801 -8.2600 -8.2600 -0.5726 -0.5726 -0.5035 -0.5035 0.2032 0.2032 0.2145 0.2145 1.2383 1.2383 1.2409 1.2409 1.6349 1.6349 1.6378 1.6378 1.8342 1.8342 1.8553 1.8553 3.9379 3.9379 3.9526 3.9526 4.1380 4.1380 4.1442 4.1442 4.1860 4.1860 4.2005 4.2005 4.5253 4.5253 4.5325 4.5325 5.1169 5.1169 5.1194 5.1194 6.2629 6.2629 6.2967 6.2967 6.4538 6.4538 6.7159 6.7159 6.8061 6.8061 6.8631 6.8631 9.7845 9.7845 9.8371 9.8371 10.3841 10.3841 10.5246 10.5246 10.8219 10.8219 10.8534 10.8534 11.5454 11.5454 11.5561 11.5561 11.7869 11.7869 11.8439 11.8439 12.1026 12.1026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 11174 PWs) bands (ev): -27.2182 -27.2182 -27.2114 -27.2114 -27.2019 -27.2019 -27.1952 -27.1952 -26.6872 -26.6872 -26.6871 -26.6871 -13.0536 -13.0536 -13.0449 -13.0449 -11.9703 -11.9703 -11.9323 -11.9323 -11.5877 -11.5877 -11.5461 -11.5461 -10.0321 -10.0321 -9.9753 -9.9753 -9.9540 -9.9540 -9.9046 -9.9046 -9.4495 -9.4495 -9.3388 -9.3388 -8.9633 -8.9633 -8.9437 -8.9437 -8.8992 -8.8992 -8.8506 -8.8506 -8.8319 -8.8319 -8.8052 -8.8052 -8.7611 -8.7611 -8.7325 -8.7325 -8.3312 -8.3312 -8.3146 -8.3146 -8.1823 -8.1823 -8.1389 -8.1389 -0.5509 -0.5509 -0.3996 -0.3996 0.4415 0.4415 0.4664 0.4664 1.0565 1.0565 1.0782 1.0782 1.7033 1.7033 1.7154 1.7154 1.8201 1.8201 1.8557 1.8557 3.4655 3.4655 3.4923 3.4923 4.0075 4.0075 4.0891 4.0891 4.1957 4.1957 4.2161 4.2161 4.3615 4.3615 4.3721 4.3721 4.8348 4.8348 4.8400 4.8400 6.1506 6.1506 6.3560 6.3560 6.3906 6.3906 6.6820 6.6820 6.7527 6.7527 7.1609 7.1609 9.7515 9.7515 9.9536 9.9536 10.7126 10.7126 10.8488 10.8488 11.0136 11.0136 11.1653 11.1653 11.2575 11.2575 11.4232 11.4232 11.4983 11.4983 12.1113 12.1113 12.3550 12.3550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1380 ( 11182 PWs) bands (ev): -27.2169 -27.2169 -27.2138 -27.2138 -27.1996 -27.1996 -27.1965 -27.1965 -26.6872 -26.6872 -26.6871 -26.6871 -13.0533 -13.0533 -13.0452 -13.0452 -11.9700 -11.9700 -11.9326 -11.9326 -11.5875 -11.5875 -11.5462 -11.5462 -10.0311 -10.0311 -9.9767 -9.9767 -9.9524 -9.9524 -9.9057 -9.9057 -9.4496 -9.4496 -9.3388 -9.3388 -8.9629 -8.9629 -8.9509 -8.9509 -8.8892 -8.8892 -8.8574 -8.8574 -8.8254 -8.8254 -8.8075 -8.8075 -8.7544 -8.7544 -8.7397 -8.7397 -8.3311 -8.3311 -8.3147 -8.3147 -8.1823 -8.1823 -8.1389 -8.1389 -0.5145 -0.5145 -0.4389 -0.4389 0.4477 0.4477 0.4602 0.4602 1.0606 1.0606 1.0733 1.0733 1.7044 1.7044 1.7148 1.7148 1.8286 1.8286 1.8489 1.8489 3.4726 3.4726 3.4862 3.4862 4.0262 4.0262 4.0669 4.0669 4.1977 4.1977 4.2133 4.2133 4.3643 4.3643 4.3709 4.3709 4.8352 4.8352 4.8397 4.8397 6.2142 6.2142 6.3226 6.3226 6.5289 6.5289 6.6968 6.6968 6.7413 6.7413 6.9325 6.9325 9.7879 9.7879 9.8854 9.8854 10.7800 10.7800 10.8773 10.8773 10.9650 10.9650 11.0604 11.0604 11.4090 11.4090 11.5176 11.5176 11.6524 11.6524 12.0402 12.0402 12.3424 12.3424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11181 PWs) bands (ev): -27.2142 -27.2142 -27.2142 -27.2142 -27.1985 -27.1985 -27.1985 -27.1985 -26.6874 -26.6874 -26.6874 -26.6874 -13.0477 -13.0477 -13.0349 -13.0349 -12.0738 -12.0738 -12.0291 -12.0291 -11.5413 -11.5413 -11.4897 -11.4897 -10.0334 -10.0334 -9.9848 -9.9848 -9.9630 -9.9630 -9.8957 -9.8957 -9.4514 -9.4514 -9.2918 -9.2918 -8.9635 -8.9635 -8.9473 -8.9473 -8.8937 -8.8937 -8.8553 -8.8553 -8.8306 -8.8306 -8.7833 -8.7833 -8.7680 -8.7680 -8.7521 -8.7521 -8.3016 -8.3016 -8.2678 -8.2678 -8.1724 -8.1724 -8.0987 -8.0987 -0.5312 -0.5312 -0.3785 -0.3785 0.6531 0.6531 0.6557 0.6557 0.8682 0.8682 0.8780 0.8780 1.7412 1.7412 1.7709 1.7709 1.8376 1.8376 1.8548 1.8548 3.4250 3.4250 3.4352 3.4352 3.9839 3.9839 3.9840 3.9840 4.2092 4.2092 4.2175 4.2175 4.2193 4.2193 4.2379 4.2379 4.7146 4.7146 4.7212 4.7212 6.3887 6.3887 6.4202 6.4202 6.4250 6.4250 6.5208 6.5208 6.5213 6.5213 7.1717 7.1717 10.1873 10.1873 10.1954 10.1954 10.5543 10.5543 10.5661 10.5661 11.0394 11.0394 11.1706 11.1706 11.1731 11.1731 11.2375 11.2375 11.8859 11.8859 11.9036 11.9036 12.6263 12.6268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1380 ( 11190 PWs) bands (ev): -27.2142 -27.2142 -27.2142 -27.2142 -27.1985 -27.1985 -27.1985 -27.1985 -26.6874 -26.6874 -26.6874 -26.6874 -13.0477 -13.0477 -13.0349 -13.0349 -12.0739 -12.0739 -12.0291 -12.0291 -11.5411 -11.5411 -11.4899 -11.4899 -10.0329 -10.0329 -9.9809 -9.9809 -9.9669 -9.9669 -9.8960 -9.8960 -9.4515 -9.4515 -9.2918 -9.2918 -8.9641 -8.9641 -8.9500 -8.9500 -8.8943 -8.8943 -8.8553 -8.8553 -8.8209 -8.8209 -8.7833 -8.7833 -8.7708 -8.7708 -8.7549 -8.7549 -8.3015 -8.3015 -8.2678 -8.2678 -8.1724 -8.1724 -8.0987 -8.0987 -0.4945 -0.4945 -0.4182 -0.4182 0.6535 0.6535 0.6562 0.6562 0.8672 0.8672 0.8771 0.8771 1.7465 1.7465 1.7672 1.7672 1.8383 1.8383 1.8555 1.8555 3.4259 3.4259 3.4351 3.4351 3.9838 3.9838 3.9840 3.9840 4.2096 4.2096 4.2177 4.2177 4.2204 4.2204 4.2366 4.2366 4.7150 4.7150 4.7215 4.7215 6.4055 6.4055 6.4067 6.4067 6.5356 6.5356 6.5388 6.5388 6.5605 6.5605 6.9465 6.9465 10.1418 10.1418 10.1476 10.1476 10.6061 10.6061 10.6211 10.6211 11.1380 11.1380 11.2173 11.2173 11.2294 11.2294 11.2362 11.2362 11.7690 11.7691 11.7857 11.7857 12.6714 12.6718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7045 ev ! total energy = -658.28327098 Ry Harris-Foulkes estimate = -658.28327099 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -254.22903846 Ry hartree contribution = 177.43526150 Ry xc contribution = -170.80472224 Ry ewald contribution = -410.68477179 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Sr3BPO3.save init_run : 4.10s CPU 4.31s WALL ( 1 calls) electrons : 141.87s CPU 143.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.61s CPU 3.67s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 124.70s CPU 125.67s WALL ( 12 calls) sum_band : 15.20s CPU 15.33s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 1.84s CPU 1.91s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 350 calls) cegterg : 122.06s CPU 122.92s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.83s CPU 1.84s WALL ( 168 calls) addusdens : 1.10s CPU 1.10s WALL ( 12 calls) Called by *egterg: h_psi : 64.64s CPU 65.43s WALL ( 933 calls) s_psi : 12.78s CPU 12.86s WALL ( 933 calls) g_psi : 0.05s CPU 0.07s WALL ( 751 calls) cdiaghg : 36.03s CPU 36.12s WALL ( 919 calls) cegterg:over : 4.80s CPU 4.78s WALL ( 751 calls) cegterg:upda : 3.22s CPU 3.17s WALL ( 751 calls) cegterg:last : 1.13s CPU 1.10s WALL ( 168 calls) cdiaghg:chol : 1.54s CPU 1.56s WALL ( 919 calls) cdiaghg:inve : 1.24s CPU 1.23s WALL ( 919 calls) cdiaghg:para : 2.58s CPU 2.68s WALL ( 1838 calls) Called by h_psi: h_psi:vloc : 53.26s CPU 54.08s WALL ( 933 calls) h_psi:vnl : 11.22s CPU 11.21s WALL ( 933 calls) add_vuspsi : 5.66s CPU 5.61s WALL ( 933 calls) General routines calbec : 7.56s CPU 7.60s WALL ( 1101 calls) fft : 0.24s CPU 0.23s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 60.79s CPU 61.70s WALL ( 293708 calls) interpolate : 0.09s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 40.35s CPU 40.81s WALL ( 294195 calls) PWSCF : 2m33.57s CPU 2m37.75s WALL This run was terminated on: 4:17:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=