Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 57 57 15 2089 2089 293 Max 58 58 16 2093 2093 298 Sum 4105 4105 1123 150523 150523 21263 bravais-lattice index = 14 lattice parameter (alat) = 13.6703 a.u. unit-cell volume = 1556.6893 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.670278 celldm(2)= 1.000000 celldm(3)= 0.703622 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 0.703622 ) 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 1.421218 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 2 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 Ti 12.00 47.86700 Ti( 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 ) ( -0.3518109 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3518109 ) 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 ) ( -0.3518109 ) 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 ) ( -0.3518109 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3518109 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3518109 ) 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 ) ( 0.3518109 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3518109 ) 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 ) ( 0.3518109 ) 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 ) ( 0.3518109 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3518109 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3518109 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2842436), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5684872), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2842436), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5684872), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2842436), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5684872), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2842436), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5684872), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 150523 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 532, 122) NL pseudopotentials 1.66 Mb ( 266, 408) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2091) G-vector shells 0.01 Mb ( 985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.96 Mb ( 532, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.52 Mb ( 408, 2, 122) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 101.32743, renormalised to 102.00000 Starting wfc are 48 randomized atomic wfcs + 74 random wfc total cpu time spent up to now is 4.4 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.9 total cpu time spent up to now is 27.1 secs total energy = -775.99103648 Ry Harris-Foulkes estimate = -777.28386407 Ry estimated scf accuracy < 1.66875090 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 5.6 total cpu time spent up to now is 42.0 secs total energy = -774.27402922 Ry Harris-Foulkes estimate = -779.71624753 Ry estimated scf accuracy < 22.35873693 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 4.8 total cpu time spent up to now is 54.7 secs total energy = -777.06785501 Ry Harris-Foulkes estimate = -777.22049424 Ry estimated scf accuracy < 0.48977681 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 2.4 total cpu time spent up to now is 63.4 secs total energy = -777.12824217 Ry Harris-Foulkes estimate = -777.13663875 Ry estimated scf accuracy < 0.02814074 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 8.0 total cpu time spent up to now is 78.7 secs total energy = -777.13688389 Ry Harris-Foulkes estimate = -777.13710040 Ry estimated scf accuracy < 0.00079566 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-07, avg # of iterations = 4.4 total cpu time spent up to now is 89.4 secs total energy = -777.13701709 Ry Harris-Foulkes estimate = -777.13709712 Ry estimated scf accuracy < 0.00024294 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 1.9 total cpu time spent up to now is 96.6 secs total energy = -777.13702228 Ry Harris-Foulkes estimate = -777.13703802 Ry estimated scf accuracy < 0.00006324 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-08, avg # of iterations = 4.3 total cpu time spent up to now is 106.1 secs total energy = -777.13703603 Ry Harris-Foulkes estimate = -777.13703631 Ry estimated scf accuracy < 0.00000116 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 5.8 total cpu time spent up to now is 119.5 secs total energy = -777.13703648 Ry Harris-Foulkes estimate = -777.13703677 Ry estimated scf accuracy < 0.00000104 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 128.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18849 PWs) bands (ev): -48.0913 -48.0913 -48.0708 -48.0708 -48.0708 -48.0708 -48.0575 -48.0575 -48.0543 -48.0543 -48.0543 -48.0543 -24.7783 -24.7783 -24.7781 -24.7781 -24.7699 -24.7699 -24.7547 -24.7547 -24.7413 -24.7413 -24.6816 -24.6816 -24.1586 -24.1586 -24.1501 -24.1501 -24.1367 -24.1367 -24.1288 -24.1288 -24.1270 -24.1270 -24.1137 -24.1137 -24.0781 -24.0781 -24.0731 -24.0731 -24.0341 -24.0341 -24.0332 -24.0332 -23.9807 -23.9807 -23.9782 -23.9782 -2.3493 -2.3493 -1.0950 -1.0950 -1.0857 -1.0857 0.0596 0.0596 0.0638 0.0638 0.0884 0.0884 4.8926 4.8926 5.0218 5.0218 5.1920 5.1920 5.6387 5.6387 5.6425 5.6425 5.7302 5.7302 5.7334 5.7334 6.2976 6.2976 6.3106 6.3106 7.0429 7.0429 7.2320 7.2320 7.4742 7.4742 7.4750 7.4750 7.5452 7.5452 7.5471 7.5471 7.5870 7.5870 7.5972 7.5972 7.8178 7.8178 8.3934 8.3934 8.5036 8.5036 9.2819 9.2819 9.3029 9.3029 9.3056 9.3056 9.3141 9.3141 9.6970 9.6970 9.7080 9.7080 9.8691 9.8691 10.0426 10.0426 10.0775 10.0775 10.0814 10.0814 10.0867 10.0867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1675 0.1675 0.0410 0.0410 0.0339 0.0339 0.0185 0.0185 0.0000 0.0000 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 0.2842 ( 18789 PWs) bands (ev): -48.0881 -48.0881 -48.0693 -48.0693 -48.0693 -48.0693 -48.0607 -48.0607 -48.0558 -48.0558 -48.0558 -48.0558 -24.7771 -24.7771 -24.7767 -24.7767 -24.7608 -24.7608 -24.7575 -24.7575 -24.7469 -24.7469 -24.6896 -24.6896 -24.1747 -24.1747 -24.1622 -24.1622 -24.1298 -24.1298 -24.1240 -24.1240 -24.1133 -24.1133 -24.1098 -24.1098 -24.0781 -24.0781 -24.0520 -24.0520 -24.0478 -24.0478 -24.0184 -24.0184 -24.0038 -24.0038 -23.9751 -23.9751 -2.1638 -2.1638 -0.9606 -0.9606 -0.9516 -0.9516 -0.2186 -0.2186 0.0129 0.0129 0.0178 0.0178 4.8676 4.8676 4.8724 4.8724 5.0623 5.0623 5.1922 5.1922 5.3532 5.3532 5.5778 5.5778 5.5845 5.5845 7.0401 7.0401 7.0469 7.0469 7.1001 7.1001 7.2183 7.2183 7.2537 7.2537 7.2638 7.2638 7.4821 7.4821 7.4840 7.4840 7.4858 7.4858 7.5789 7.5789 7.9076 7.9076 7.9138 7.9138 8.6123 8.6123 9.2965 9.2965 9.4397 9.4397 9.4427 9.4427 9.4534 9.4534 9.6114 9.6114 9.6158 9.6158 9.9391 9.9391 9.9702 9.9702 10.2489 10.2489 10.2518 10.2518 10.4032 10.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0642 0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5685 ( 18862 PWs) bands (ev): -48.0797 -48.0797 -48.0692 -48.0692 -48.0651 -48.0651 -48.0651 -48.0651 -48.0600 -48.0600 -48.0600 -48.0600 -24.7722 -24.7722 -24.7708 -24.7708 -24.7645 -24.7645 -24.7594 -24.7594 -24.7381 -24.7381 -24.7109 -24.7109 -24.1871 -24.1871 -24.1831 -24.1831 -24.1137 -24.1137 -24.1072 -24.1072 -24.1025 -24.1025 -24.0956 -24.0956 -24.0925 -24.0925 -24.0456 -24.0456 -24.0341 -24.0341 -24.0186 -24.0186 -24.0160 -24.0160 -23.9880 -23.9880 -1.6455 -1.6455 -0.9174 -0.9174 -0.6091 -0.6091 -0.6011 -0.6011 -0.2118 -0.2118 -0.2053 -0.2053 4.5576 4.5576 4.5626 4.5626 4.9833 4.9833 4.9895 4.9895 5.5225 5.5225 5.6097 5.6097 5.8244 5.8244 6.5635 6.5635 6.6391 6.6391 6.7110 6.7110 7.0693 7.0693 7.0777 7.0777 7.3828 7.3828 7.3926 7.3926 7.7766 7.7766 7.7892 7.7892 7.8281 7.8281 7.9181 7.9181 7.9203 7.9203 8.0762 8.0762 9.5376 9.5376 9.5473 9.5473 9.6442 9.6442 9.6650 9.6650 9.9207 9.9207 9.9765 9.9765 10.1707 10.1707 10.1824 10.1824 10.5186 10.5188 10.5237 10.5239 10.5654 10.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 18816 PWs) bands (ev): -48.0912 -48.0912 -48.0709 -48.0709 -48.0709 -48.0709 -48.0575 -48.0575 -48.0542 -48.0542 -48.0542 -48.0542 -24.7789 -24.7789 -24.7782 -24.7782 -24.7698 -24.7698 -24.7539 -24.7539 -24.7403 -24.7403 -24.6828 -24.6828 -24.1597 -24.1597 -24.1493 -24.1493 -24.1359 -24.1359 -24.1287 -24.1287 -24.1276 -24.1276 -24.1129 -24.1129 -24.0781 -24.0781 -24.0730 -24.0730 -24.0343 -24.0343 -24.0336 -24.0336 -23.9804 -23.9804 -23.9788 -23.9788 -2.1900 -2.1900 -1.2955 -1.2955 -1.1949 -1.1949 0.0200 0.0200 0.1025 0.1025 0.2264 0.2264 4.9456 4.9456 5.0115 5.0115 5.2273 5.2273 5.4986 5.4986 5.5234 5.5234 5.6736 5.6736 5.8381 5.8381 6.2375 6.2375 6.3809 6.3809 6.9718 6.9718 6.9835 6.9835 7.1238 7.1238 7.5549 7.5549 7.6216 7.6216 7.8109 7.8109 7.8570 7.8570 7.9518 7.9518 7.9703 7.9703 8.5796 8.5796 8.6215 8.6215 8.6979 8.6979 9.2054 9.2054 9.2551 9.2551 9.6488 9.6488 9.7037 9.7037 9.7743 9.7743 9.9606 9.9606 9.9844 9.9844 10.0544 10.0544 10.1549 10.1549 10.3217 10.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9823 0.9823 0.5903 0.5903 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2842 ( 18793 PWs) bands (ev): -48.0880 -48.0880 -48.0693 -48.0693 -48.0693 -48.0693 -48.0607 -48.0607 -48.0558 -48.0558 -48.0558 -48.0558 -24.7776 -24.7776 -24.7766 -24.7766 -24.7608 -24.7608 -24.7569 -24.7569 -24.7459 -24.7459 -24.6907 -24.6907 -24.1747 -24.1747 -24.1615 -24.1615 -24.1296 -24.1296 -24.1248 -24.1248 -24.1129 -24.1129 -24.1095 -24.1095 -24.0784 -24.0784 -24.0520 -24.0520 -24.0483 -24.0483 -24.0184 -24.0184 -24.0042 -24.0042 -23.9750 -23.9750 -2.0082 -2.0082 -1.1477 -1.1477 -1.0590 -1.0590 -0.1234 -0.1234 -0.0330 -0.0330 0.0727 0.0727 4.6343 4.6343 4.7988 4.7988 5.0241 5.0241 5.2446 5.2446 5.5053 5.5053 5.5323 5.5323 6.0582 6.0582 6.7052 6.7052 6.8888 6.8888 7.0815 7.0815 7.0926 7.0926 7.1284 7.1284 7.2971 7.2971 7.4182 7.4182 7.6324 7.6324 7.8174 7.8174 7.8923 7.8923 8.0864 8.0864 8.0929 8.0929 8.3661 8.3661 9.1872 9.1872 9.2880 9.2880 9.3887 9.3887 9.4894 9.4894 9.7008 9.7008 9.7894 9.7894 9.9799 9.9799 10.0684 10.0684 10.1856 10.1856 10.3647 10.3647 10.3884 10.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.1134 0.1134 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5685 ( 18833 PWs) bands (ev): -48.0796 -48.0796 -48.0692 -48.0692 -48.0652 -48.0652 -48.0651 -48.0651 -48.0600 -48.0600 -48.0600 -48.0600 -24.7724 -24.7724 -24.7704 -24.7704 -24.7643 -24.7643 -24.7586 -24.7586 -24.7384 -24.7384 -24.7117 -24.7117 -24.1865 -24.1865 -24.1824 -24.1824 -24.1146 -24.1146 -24.1069 -24.1069 -24.1022 -24.1022 -24.0963 -24.0963 -24.0925 -24.0925 -24.0460 -24.0460 -24.0341 -24.0341 -24.0186 -24.0186 -24.0160 -24.0160 -23.9879 -23.9879 -1.5023 -1.5023 -0.8329 -0.8329 -0.7525 -0.7525 -0.6474 -0.6474 -0.2725 -0.2725 -0.2666 -0.2666 4.4242 4.4242 4.5834 4.5834 4.8749 4.8749 4.9754 4.9754 5.4849 5.4849 5.8279 5.8279 6.2559 6.2559 6.4323 6.4323 6.6626 6.6626 6.8047 6.8047 6.9887 6.9887 7.2029 7.2029 7.3528 7.3528 7.3795 7.3795 7.7407 7.7407 7.8282 7.8282 7.8968 7.8968 7.9759 7.9759 8.0229 8.0229 8.1424 8.1424 9.2963 9.2963 9.4760 9.4760 9.4976 9.4976 9.5605 9.5605 9.8958 9.8958 10.1978 10.1978 10.2080 10.2080 10.2726 10.2726 10.4763 10.4763 10.5300 10.5300 10.5601 10.5601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0653 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18802 PWs) bands (ev): -48.0912 -48.0912 -48.0710 -48.0710 -48.0709 -48.0709 -48.0575 -48.0575 -48.0542 -48.0542 -48.0542 -48.0542 -24.7795 -24.7795 -24.7783 -24.7783 -24.7697 -24.7697 -24.7532 -24.7532 -24.7391 -24.7391 -24.6841 -24.6841 -24.1605 -24.1605 -24.1486 -24.1486 -24.1350 -24.1350 -24.1288 -24.1288 -24.1283 -24.1283 -24.1121 -24.1121 -24.0782 -24.0782 -24.0729 -24.0729 -24.0355 -24.0355 -24.0331 -24.0331 -23.9800 -23.9800 -23.9794 -23.9794 -1.8341 -1.8341 -1.6995 -1.6995 -1.2817 -1.2817 -0.0155 -0.0155 0.1306 0.1306 0.3610 0.3610 4.8970 4.8970 5.0336 5.0336 5.3338 5.3338 5.3758 5.3758 5.6043 5.6043 5.6764 5.6764 5.7073 5.7073 6.3593 6.3593 6.4274 6.4274 6.5605 6.5605 6.7725 6.7725 7.0034 7.0034 7.5504 7.5504 7.7825 7.7825 7.9799 7.9799 8.0895 8.0895 8.1525 8.1525 8.2412 8.2412 8.4873 8.4873 8.7573 8.7573 9.0166 9.0166 9.2377 9.2377 9.2798 9.2798 9.6505 9.6505 9.6630 9.6630 9.7152 9.7152 9.8167 9.8167 10.0288 10.0288 10.0584 10.0584 10.2307 10.2307 10.2905 10.2905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8377 0.8377 0.1895 0.1895 0.0000 0.0000 0.0000 0.0000 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 0.2842 ( 18802 PWs) bands (ev): -48.0880 -48.0880 -48.0694 -48.0694 -48.0693 -48.0693 -48.0607 -48.0607 -48.0558 -48.0558 -48.0558 -48.0558 -24.7781 -24.7781 -24.7766 -24.7766 -24.7609 -24.7609 -24.7563 -24.7563 -24.7448 -24.7448 -24.6918 -24.6918 -24.1746 -24.1746 -24.1608 -24.1608 -24.1293 -24.1293 -24.1256 -24.1256 -24.1126 -24.1126 -24.1091 -24.1091 -24.0786 -24.0786 -24.0519 -24.0519 -24.0487 -24.0487 -24.0184 -24.0184 -24.0046 -24.0046 -23.9748 -23.9748 -1.6608 -1.6608 -1.5350 -1.5350 -1.1428 -1.1428 -0.0741 -0.0741 -0.0281 -0.0281 0.1089 0.1089 4.4829 4.4829 4.7916 4.7916 4.9751 4.9751 5.3855 5.3855 5.4328 5.4328 5.7446 5.7446 6.2403 6.2403 6.5825 6.5825 6.7112 6.7112 6.8233 6.8233 6.8574 6.8574 7.3148 7.3148 7.3627 7.3627 7.4542 7.4542 7.7103 7.7103 7.8586 7.8586 8.1473 8.1473 8.2550 8.2550 8.3533 8.3533 8.4891 8.4891 9.1665 9.1665 9.2306 9.2306 9.3019 9.3019 9.6265 9.6265 9.6796 9.6796 9.7108 9.7108 9.8831 9.8831 10.1872 10.1872 10.2578 10.2578 10.2805 10.2805 10.3312 10.3312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.8970 0.8970 0.0443 0.0443 0.0000 0.0000 0.0000 0.0000 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 0.5685 ( 18780 PWs) bands (ev): -48.0796 -48.0796 -48.0692 -48.0692 -48.0652 -48.0652 -48.0651 -48.0651 -48.0600 -48.0600 -48.0600 -48.0600 -24.7726 -24.7726 -24.7700 -24.7700 -24.7642 -24.7642 -24.7578 -24.7578 -24.7389 -24.7389 -24.7125 -24.7125 -24.1859 -24.1859 -24.1816 -24.1816 -24.1155 -24.1155 -24.1066 -24.1066 -24.1019 -24.1019 -24.0971 -24.0971 -24.0925 -24.0925 -24.0464 -24.0464 -24.0342 -24.0342 -24.0185 -24.0185 -24.0160 -24.0160 -23.9878 -23.9878 -1.1772 -1.1772 -1.0921 -1.0921 -0.7973 -0.7973 -0.5062 -0.5062 -0.4649 -0.4649 -0.3238 -0.3238 4.3141 4.3141 4.6552 4.6552 4.8847 4.8847 5.1147 5.1147 5.2408 5.2408 5.8368 5.8368 6.3691 6.3691 6.6073 6.6073 6.6877 6.6877 6.9009 6.9009 6.9896 6.9896 7.2058 7.2058 7.3595 7.3595 7.5673 7.5673 7.5889 7.5889 7.7700 7.7700 8.0392 8.0392 8.1339 8.1339 8.1785 8.1785 8.2642 8.2642 9.2537 9.2537 9.2592 9.2592 9.4273 9.4273 9.4455 9.4455 9.7848 9.7848 10.1692 10.1692 10.3470 10.3470 10.4065 10.4065 10.4659 10.4659 10.4836 10.4836 10.5148 10.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6139 0.6139 0.5151 0.5151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 18809 PWs) bands (ev): -48.0912 -48.0912 -48.0710 -48.0710 -48.0709 -48.0709 -48.0575 -48.0575 -48.0542 -48.0542 -48.0542 -48.0542 -24.7795 -24.7795 -24.7783 -24.7783 -24.7697 -24.7697 -24.7531 -24.7531 -24.7392 -24.7392 -24.6841 -24.6841 -24.1606 -24.1606 -24.1485 -24.1485 -24.1350 -24.1350 -24.1287 -24.1287 -24.1284 -24.1284 -24.1120 -24.1120 -24.0782 -24.0782 -24.0729 -24.0729 -24.0356 -24.0356 -24.0330 -24.0330 -23.9800 -23.9800 -23.9794 -23.9794 -1.9092 -1.9092 -1.5158 -1.5158 -1.3924 -1.3924 -0.1014 -0.1014 0.2695 0.2695 0.3138 0.3138 5.0339 5.0339 5.0480 5.0480 5.1957 5.1957 5.2947 5.2947 5.5109 5.5109 5.7424 5.7424 5.9570 5.9570 5.9964 5.9964 6.3289 6.3289 6.6479 6.6479 6.8834 6.8834 7.3656 7.3656 7.6089 7.6089 7.6694 7.6694 7.8264 7.8264 7.9010 7.9010 8.0521 8.0521 8.4507 8.4507 8.4861 8.4861 8.7545 8.7545 9.2121 9.2121 9.2201 9.2201 9.3192 9.3192 9.3619 9.3619 9.7303 9.7303 9.8670 9.8670 9.9570 9.9570 9.9808 9.9808 10.0051 10.0051 10.1217 10.1217 10.1375 10.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9713 0.9713 0.9496 0.9496 0.0128 0.0128 0.0006 0.0006 0.0000 0.0000 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 = 0.2500 0.4330 0.2842 ( 18826 PWs) bands (ev): -48.0880 -48.0880 -48.0694 -48.0694 -48.0693 -48.0693 -48.0607 -48.0607 -48.0558 -48.0558 -48.0558 -48.0558 -24.7781 -24.7781 -24.7766 -24.7766 -24.7609 -24.7609 -24.7563 -24.7563 -24.7449 -24.7449 -24.6918 -24.6918 -24.1746 -24.1746 -24.1608 -24.1608 -24.1293 -24.1293 -24.1256 -24.1256 -24.1126 -24.1126 -24.1090 -24.1090 -24.0786 -24.0786 -24.0519 -24.0519 -24.0487 -24.0487 -24.0184 -24.0184 -24.0046 -24.0046 -23.9748 -23.9748 -1.7349 -1.7349 -1.3555 -1.3555 -1.2465 -1.2465 -0.1798 -0.1798 0.0751 0.0751 0.1120 0.1120 4.5525 4.5525 4.7492 4.7492 4.9406 4.9406 5.4076 5.4076 5.4570 5.4570 5.7050 5.7050 6.2154 6.2154 6.3109 6.3109 6.7100 6.7100 6.9509 6.9509 7.1244 7.1244 7.3793 7.3793 7.3979 7.3979 7.4279 7.4279 7.6234 7.6234 7.8773 7.8773 7.9272 7.9272 8.2418 8.2418 8.4794 8.4794 8.5138 8.5138 9.2617 9.2617 9.2642 9.2642 9.3567 9.3567 9.3727 9.3727 9.6976 9.6976 9.7705 9.7705 10.0565 10.0565 10.1028 10.1028 10.1377 10.1377 10.1794 10.1794 10.3253 10.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4691 0.4691 0.4238 0.4238 0.0008 0.0008 0.0003 0.0003 0.0000 0.0000 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 = 0.2500 0.4330 0.5685 ( 18796 PWs) bands (ev): -48.0796 -48.0796 -48.0692 -48.0692 -48.0652 -48.0652 -48.0652 -48.0652 -48.0600 -48.0600 -48.0600 -48.0600 -24.7726 -24.7726 -24.7700 -24.7700 -24.7641 -24.7641 -24.7578 -24.7578 -24.7389 -24.7389 -24.7125 -24.7125 -24.1859 -24.1859 -24.1816 -24.1816 -24.1155 -24.1155 -24.1066 -24.1066 -24.1019 -24.1019 -24.0971 -24.0971 -24.0925 -24.0925 -24.0464 -24.0464 -24.0342 -24.0342 -24.0185 -24.0185 -24.0160 -24.0160 -23.9878 -23.9878 -1.2526 -1.2526 -0.9172 -0.9172 -0.8705 -0.8705 -0.5847 -0.5847 -0.3949 -0.3949 -0.3447 -0.3447 4.3710 4.3710 4.7060 4.7060 4.8272 4.8272 5.1463 5.1463 5.1922 5.1922 5.7234 5.7234 6.3571 6.3571 6.5512 6.5512 6.7320 6.7320 6.7644 6.7644 7.2157 7.2157 7.2941 7.2941 7.4442 7.4442 7.4681 7.4681 7.7077 7.7077 7.7667 7.7667 7.8939 7.8939 8.0732 8.0732 8.1541 8.1541 8.3242 8.3242 9.2735 9.2735 9.3767 9.3767 9.3973 9.3973 9.4114 9.4114 9.8990 9.8990 9.9986 9.9986 10.2710 10.2710 10.3372 10.3372 10.4782 10.4782 10.4904 10.4904 10.5274 10.5274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2711 0.2711 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2601 ev ! total energy = -777.13703660 Ry Harris-Foulkes estimate = -777.13703660 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -384.58096977 Ry hartree contribution = 218.38390292 Ry xc contribution = -111.64560128 Ry ewald contribution = -499.29302969 Ry smearing contrib. (-TS) = -0.00133878 Ry convergence has been achieved in 10 iterations Writing output data file TiP.save init_run : 2.85s CPU 3.00s WALL ( 1 calls) electrons : 123.00s CPU 123.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.62s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 110.06s CPU 110.80s WALL ( 10 calls) sum_band : 11.52s CPU 11.65s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 1.42s CPU 1.43s WALL ( 11 calls) mix_rho : 0.05s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.25s WALL ( 252 calls) cegterg : 106.17s CPU 106.88s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.90s WALL ( 120 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 66.92s CPU 67.52s WALL ( 745 calls) s_psi : 4.88s CPU 4.88s WALL ( 745 calls) g_psi : 0.13s CPU 0.12s WALL ( 613 calls) cdiaghg : 23.74s CPU 23.86s WALL ( 733 calls) cegterg:over : 5.00s CPU 5.00s WALL ( 613 calls) cegterg:upda : 3.81s CPU 3.83s WALL ( 613 calls) cegterg:last : 1.68s CPU 1.70s WALL ( 144 calls) cdiaghg:chol : 1.08s CPU 1.13s WALL ( 733 calls) cdiaghg:inve : 0.85s CPU 0.83s WALL ( 733 calls) cdiaghg:para : 1.79s CPU 1.85s WALL ( 1466 calls) Called by h_psi: h_psi:vloc : 54.88s CPU 55.49s WALL ( 745 calls) h_psi:vnl : 11.87s CPU 11.87s WALL ( 745 calls) add_vuspsi : 6.22s CPU 6.28s WALL ( 745 calls) General routines calbec : 7.29s CPU 7.24s WALL ( 865 calls) fft : 0.11s CPU 0.12s WALL ( 205 calls) fftw : 61.00s CPU 61.76s WALL ( 225140 calls) Parallel routines fft_scatter : 37.49s CPU 38.02s WALL ( 225345 calls) PWSCF : 2m11.63s CPU 2m14.42s WALL This run was terminated on: 9:24: 5 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=