Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:51:43 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 70 70 19 2768 2768 385 Max 71 71 20 2775 2775 389 Sum 5101 5101 1369 199595 199595 27883 bravais-lattice index = 14 lattice parameter (alat) = 15.2104 a.u. unit-cell volume = 2065.0289 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 204.00 number of Kohn-Sham states= 244 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)= 15.210404 celldm(2)= 1.000000 celldm(3)= 0.677600 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 0.677600 ) 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 1.475798 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 ) ( 0.3387999 ) 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 0.2951595), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5903190), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2951595), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5903190), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2951595), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5903190), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2951595), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5903190), 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: 199595 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.64 Mb ( 708, 244) NL pseudopotentials 2.94 Mb ( 354, 544) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2770) G-vector shells 0.01 Mb ( 1304) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.54 Mb ( 708, 976) Each subspace H/S matrix 0.40 Mb ( 162, 162) Each matrix 4.05 Mb ( 544, 2, 244) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 202.87406, renormalised to 204.00000 Starting wfc are 108 randomized atomic wfcs + 136 random wfc total cpu time spent up to now is 8.8 secs per-process dynamical memory: 88.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 4.4 total cpu time spent up to now is 105.8 secs total energy = -2130.55710147 Ry Harris-Foulkes estimate = -2132.02023125 Ry estimated scf accuracy < 1.83176779 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-04, avg # of iterations = 6.3 total cpu time spent up to now is 157.7 secs total energy = -2126.05144749 Ry Harris-Foulkes estimate = -2138.79503289 Ry estimated scf accuracy < 88.00990564 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-04, avg # of iterations = 7.2 total cpu time spent up to now is 209.9 secs total energy = -2131.65451812 Ry Harris-Foulkes estimate = -2131.82613935 Ry estimated scf accuracy < 0.63763791 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 2.8 total cpu time spent up to now is 234.5 secs total energy = -2131.69815289 Ry Harris-Foulkes estimate = -2131.73191025 Ry estimated scf accuracy < 0.22266745 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.3 total cpu time spent up to now is 257.1 secs total energy = -2131.72053673 Ry Harris-Foulkes estimate = -2131.72784225 Ry estimated scf accuracy < 0.06106821 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 4.2 total cpu time spent up to now is 282.0 secs total energy = -2131.72004639 Ry Harris-Foulkes estimate = -2131.72357388 Ry estimated scf accuracy < 0.01554520 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-06, avg # of iterations = 6.7 total cpu time spent up to now is 317.7 secs total energy = -2131.72228012 Ry Harris-Foulkes estimate = -2131.72262390 Ry estimated scf accuracy < 0.00226487 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 4.5 total cpu time spent up to now is 343.0 secs total energy = -2131.72237674 Ry Harris-Foulkes estimate = -2131.72266246 Ry estimated scf accuracy < 0.00180575 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 2.2 total cpu time spent up to now is 364.5 secs total energy = -2131.72250835 Ry Harris-Foulkes estimate = -2131.72251029 Ry estimated scf accuracy < 0.00000747 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 7.2 total cpu time spent up to now is 407.2 secs total energy = -2131.72252440 Ry Harris-Foulkes estimate = -2131.72252632 Ry estimated scf accuracy < 0.00001015 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 429.3 secs total energy = -2131.72252329 Ry Harris-Foulkes estimate = -2131.72252471 Ry estimated scf accuracy < 0.00000362 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.3 total cpu time spent up to now is 456.6 secs total energy = -2131.72252408 Ry Harris-Foulkes estimate = -2131.72252411 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-11, avg # of iterations = 6.4 total cpu time spent up to now is 487.8 secs total energy = -2131.72252410 Ry Harris-Foulkes estimate = -2131.72252410 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 4.2 total cpu time spent up to now is 516.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25049 PWs) bands (ev): -43.5616 -43.5616 -43.5485 -43.5485 -43.5485 -43.5485 -43.5449 -43.5449 -43.5403 -43.5403 -43.5402 -43.5402 -43.0355 -43.0355 -43.0353 -43.0353 -42.9508 -42.9508 -42.9507 -42.9507 -20.2449 -20.2449 -20.2428 -20.2428 -20.2347 -20.2347 -20.2242 -20.2242 -20.2176 -20.2176 -20.1784 -20.1784 -19.8220 -19.8220 -19.8198 -19.8198 -19.7213 -19.7213 -19.7100 -19.7100 -19.6288 -19.6288 -19.6170 -19.6170 -19.6137 -19.6137 -19.6107 -19.6107 -19.5770 -19.5770 -19.5655 -19.5655 -19.5481 -19.5481 -19.5317 -19.5317 -19.5174 -19.5174 -19.5103 -19.5103 -19.5021 -19.5021 -19.4855 -19.4855 -19.2129 -19.2129 -19.2109 -19.2109 -19.1623 -19.1623 -19.1582 -19.1582 -19.0818 -19.0818 -19.0812 -19.0812 -18.7661 -18.7661 -18.7649 -18.7649 -7.8474 -7.8474 -7.8391 -7.8391 -7.8378 -7.8378 -7.8091 -7.8091 -7.8027 -7.8027 -7.8010 -7.8010 -7.7991 -7.7991 -7.7933 -7.7933 -7.7900 -7.7900 -7.7851 -7.7851 -7.7848 -7.7848 -7.7844 -7.7844 -6.8309 -6.8309 -6.8300 -6.8300 -6.8285 -6.8285 -6.8082 -6.8082 -6.7998 -6.7998 -6.7978 -6.7978 -6.7869 -6.7869 -6.7804 -6.7804 -6.7706 -6.7706 -6.7618 -6.7618 -6.7571 -6.7571 -6.7571 -6.7571 -6.7536 -6.7536 -6.7411 -6.7411 -6.7392 -6.7392 -6.7338 -6.7338 -6.7324 -6.7324 -6.7313 -6.7313 3.5634 3.5634 5.2097 5.2097 5.2125 5.2125 6.8185 6.8185 6.8259 6.8259 7.3733 7.3733 8.5535 8.5535 9.3616 9.3616 9.9551 9.9551 10.2013 10.2013 10.3214 10.3214 10.5859 10.5859 10.6779 10.6779 10.8900 10.8900 10.9524 10.9524 11.5574 11.5574 11.7307 11.7307 12.1507 12.1507 12.2745 12.2745 12.3309 12.3309 12.3646 12.3646 12.3891 12.3891 12.4972 12.4972 12.5529 12.5529 12.6301 12.6301 12.7169 12.7169 12.7219 12.7219 12.7243 12.7243 12.9450 12.9450 13.1219 13.1219 13.3681 13.3681 13.3699 13.3699 13.6852 13.6852 13.7012 13.7012 13.7503 13.7503 13.9868 13.9868 14.0032 14.0032 14.2289 14.2289 14.5197 14.5197 14.6126 14.6126 14.6276 14.6276 14.9552 14.9552 14.9830 14.9830 14.9860 14.9860 15.0074 15.0074 15.2781 15.2781 15.2824 15.2824 15.2956 15.2956 15.3138 15.3138 15.6975 15.6975 15.7068 15.7068 15.7240 15.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.9561 0.9561 0.3698 0.3698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2952 ( 24965 PWs) bands (ev): -43.5600 -43.5600 -43.5477 -43.5477 -43.5477 -43.5477 -43.5465 -43.5465 -43.5410 -43.5410 -43.5410 -43.5410 -43.0274 -43.0274 -43.0273 -43.0273 -42.9589 -42.9589 -42.9589 -42.9589 -20.2432 -20.2432 -20.2410 -20.2410 -20.2290 -20.2290 -20.2264 -20.2264 -20.2206 -20.2206 -20.1835 -20.1835 -19.7989 -19.7989 -19.7975 -19.7975 -19.7221 -19.7221 -19.7118 -19.7118 -19.6310 -19.6310 -19.6206 -19.6206 -19.6079 -19.6079 -19.6070 -19.6070 -19.5726 -19.5726 -19.5711 -19.5711 -19.5495 -19.5495 -19.5235 -19.5235 -19.5208 -19.5208 -19.5146 -19.5146 -19.5014 -19.5014 -19.4865 -19.4865 -19.1846 -19.1846 -19.1828 -19.1828 -19.1547 -19.1547 -19.1510 -19.1510 -19.0893 -19.0893 -19.0890 -19.0890 -18.8196 -18.8196 -18.8187 -18.8187 -7.8445 -7.8445 -7.8376 -7.8376 -7.8367 -7.8367 -7.8135 -7.8135 -7.8121 -7.8121 -7.8082 -7.8082 -7.7930 -7.7930 -7.7928 -7.7928 -7.7896 -7.7896 -7.7841 -7.7841 -7.7832 -7.7832 -7.7829 -7.7829 -6.8353 -6.8353 -6.8310 -6.8310 -6.8303 -6.8303 -6.8085 -6.8085 -6.8073 -6.8073 -6.8018 -6.8018 -6.7783 -6.7783 -6.7774 -6.7774 -6.7743 -6.7743 -6.7594 -6.7594 -6.7568 -6.7568 -6.7523 -6.7523 -6.7439 -6.7439 -6.7399 -6.7399 -6.7373 -6.7373 -6.7348 -6.7348 -6.7343 -6.7343 -6.7333 -6.7333 3.7744 3.7744 5.3651 5.3651 5.3678 5.3678 6.5629 6.5629 6.7536 6.7536 6.7571 6.7571 8.7885 8.7885 9.4386 9.4386 9.5077 9.5077 10.1074 10.1074 10.1769 10.1769 10.4725 10.4725 10.6186 10.6186 11.5623 11.5623 11.5956 11.5956 11.6001 11.6001 11.6940 11.6940 11.7742 11.7742 12.1970 12.1970 12.3042 12.3042 12.3716 12.3716 12.3976 12.3976 12.3983 12.3983 12.4582 12.4582 12.5195 12.5195 12.7846 12.7846 12.7905 12.7905 12.9273 12.9273 13.1753 13.1753 13.1754 13.1754 13.3333 13.3333 13.5397 13.5397 13.8327 13.8327 13.8571 13.8571 13.9007 13.9007 13.9086 13.9086 14.0060 14.0060 14.0200 14.0200 14.6353 14.6353 14.6488 14.6488 14.8448 14.8448 14.9263 14.9263 14.9474 14.9474 14.9554 14.9554 14.9702 14.9702 15.2609 15.2609 15.2790 15.2790 15.2938 15.2938 15.2975 15.2975 15.4817 15.4817 15.6663 15.6663 15.6751 15.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5903 ( 24960 PWs) bands (ev): -43.5558 -43.5558 -43.5507 -43.5507 -43.5456 -43.5456 -43.5456 -43.5456 -43.5431 -43.5431 -43.5431 -43.5431 -43.0064 -43.0064 -43.0063 -43.0063 -42.9802 -42.9802 -42.9802 -42.9802 -20.2384 -20.2384 -20.2357 -20.2357 -20.2319 -20.2319 -20.2279 -20.2279 -20.2145 -20.2145 -20.1972 -20.1972 -19.7554 -19.7554 -19.7537 -19.7537 -19.7292 -19.7292 -19.7225 -19.7225 -19.6325 -19.6325 -19.6296 -19.6296 -19.5972 -19.5972 -19.5878 -19.5878 -19.5838 -19.5838 -19.5715 -19.5715 -19.5491 -19.5491 -19.5404 -19.5404 -19.5082 -19.5082 -19.5079 -19.5079 -19.5027 -19.5027 -19.4938 -19.4938 -19.1346 -19.1346 -19.1322 -19.1322 -19.1095 -19.1095 -19.1085 -19.1085 -19.0935 -19.0935 -19.0923 -19.0923 -18.9514 -18.9514 -18.9513 -18.9513 -7.8358 -7.8358 -7.8324 -7.8324 -7.8324 -7.8324 -7.8237 -7.8237 -7.8233 -7.8233 -7.8223 -7.8223 -7.7895 -7.7895 -7.7893 -7.7893 -7.7888 -7.7888 -7.7851 -7.7851 -7.7819 -7.7819 -7.7812 -7.7812 -6.8337 -6.8337 -6.8291 -6.8291 -6.8284 -6.8284 -6.8203 -6.8203 -6.8198 -6.8198 -6.8189 -6.8189 -6.7674 -6.7674 -6.7672 -6.7672 -6.7634 -6.7634 -6.7532 -6.7532 -6.7513 -6.7513 -6.7499 -6.7499 -6.7412 -6.7412 -6.7390 -6.7390 -6.7381 -6.7381 -6.7365 -6.7365 -6.7363 -6.7363 -6.7347 -6.7347 4.3924 4.3924 5.3660 5.3660 5.8019 5.8019 5.8042 5.8042 6.3798 6.3798 6.3813 6.3813 9.2490 9.2490 9.3261 9.3261 9.4537 9.4537 9.7789 9.7789 9.8835 9.8835 10.4450 10.4450 10.7546 10.7546 10.9992 10.9992 11.7376 11.7376 11.8208 11.8208 11.8943 11.8943 11.9352 11.9352 11.9969 11.9969 12.0613 12.0613 12.5512 12.5512 12.5833 12.5833 12.5835 12.5835 12.6051 12.6051 12.7179 12.7179 12.9318 12.9318 12.9355 12.9355 13.0236 13.0236 13.0285 13.0285 13.0486 13.0486 13.7838 13.7838 13.8378 13.8378 13.9798 13.9798 14.0035 14.0035 14.0588 14.0588 14.0691 14.0691 14.0774 14.0774 14.0889 14.0889 14.7622 14.7622 14.7628 14.7628 14.8864 14.8864 14.9076 14.9076 14.9933 14.9933 15.0055 15.0055 15.1136 15.1136 15.1264 15.1264 15.1397 15.1397 15.1732 15.1732 15.2504 15.2504 15.2696 15.2696 15.2741 15.2741 15.4596 15.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0478 0.0478 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24974 PWs) bands (ev): -43.5615 -43.5615 -43.5485 -43.5485 -43.5485 -43.5485 -43.5449 -43.5449 -43.5403 -43.5403 -43.5403 -43.5403 -43.0354 -43.0354 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-6.7437 -6.7437 -6.7424 -6.7424 -6.7328 -6.7328 -6.7322 -6.7322 -6.7307 -6.7307 3.7319 3.7319 4.8927 4.8927 5.1404 5.1404 6.7190 6.7190 6.9534 6.9534 7.4109 7.4109 8.9178 8.9178 9.4663 9.4663 9.8413 9.8413 10.2423 10.2423 10.4084 10.4084 10.5915 10.5915 10.7410 10.7410 11.0767 11.0767 11.1732 11.1732 11.2978 11.2978 11.4895 11.4895 11.8059 11.8059 12.0726 12.0726 12.2398 12.2398 12.3210 12.3210 12.3520 12.3520 12.4190 12.4190 12.4366 12.4366 12.6239 12.6239 12.7023 12.7023 12.9407 12.9407 13.0107 13.0107 13.0772 13.0772 13.1037 13.1037 13.1399 13.1399 13.4738 13.4738 13.6243 13.6243 13.7907 13.7907 13.8432 13.8432 13.9649 13.9649 14.0369 14.0369 14.4388 14.4388 14.4662 14.4662 14.5686 14.5686 14.5860 14.5860 14.9140 14.9140 14.9309 14.9309 14.9912 14.9912 15.0438 15.0438 15.0853 15.0853 15.1356 15.1356 15.3510 15.3511 15.3766 15.3766 15.6449 15.6449 15.7193 15.7193 15.7384 15.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0292 0.0292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2952 ( 24962 PWs) bands (ev): -43.5600 -43.5600 -43.5477 -43.5477 -43.5477 -43.5477 -43.5465 -43.5465 -43.5410 -43.5410 -43.5410 -43.5410 -43.0274 -43.0274 -43.0273 -43.0273 -42.9589 -42.9589 -42.9589 -42.9589 -20.2434 -20.2434 -20.2408 -20.2408 -20.2293 -20.2293 -20.2266 -20.2266 -20.2200 -20.2200 -20.1835 -20.1835 -19.7987 -19.7987 -19.7978 -19.7978 -19.7205 -19.7205 -19.7130 -19.7130 -19.6323 -19.6323 -19.6204 -19.6204 -19.6081 -19.6081 -19.6057 -19.6057 -19.5727 -19.5727 -19.5699 -19.5699 -19.5518 -19.5518 -19.5233 -19.5233 -19.5213 -19.5213 -19.5142 -19.5142 -19.5000 -19.5000 -19.4870 -19.4870 -19.1843 -19.1843 -19.1830 -19.1830 -19.1543 -19.1543 -19.1517 -19.1517 -19.0893 -19.0893 -19.0891 -19.0891 -18.8195 -18.8195 -18.8189 -18.8189 -7.8433 -7.8433 -7.8383 -7.8383 -7.8373 -7.8373 -7.8133 -7.8133 -7.8117 -7.8117 -7.8080 -7.8080 -7.7938 -7.7938 -7.7903 -7.7903 -7.7898 -7.7898 -7.7860 -7.7860 -7.7835 -7.7835 -7.7830 -7.7830 -6.8344 -6.8344 -6.8317 -6.8317 -6.8301 -6.8301 -6.8082 -6.8082 -6.8070 -6.8070 -6.8020 -6.8020 -6.7798 -6.7798 -6.7762 -6.7762 -6.7743 -6.7743 -6.7580 -6.7580 -6.7565 -6.7565 -6.7521 -6.7521 -6.7438 -6.7438 -6.7421 -6.7421 -6.7385 -6.7385 -6.7351 -6.7351 -6.7339 -6.7339 -6.7321 -6.7321 3.9400 3.9400 5.0655 5.0655 5.2963 5.2963 6.6496 6.6496 6.6684 6.6684 6.8213 6.8213 9.0289 9.0289 9.3781 9.3781 9.4440 9.4440 9.9673 9.9673 10.6014 10.6014 10.6809 10.6809 10.8548 10.8548 11.3923 11.3923 11.4324 11.4324 11.4794 11.4794 11.5946 11.5946 11.8722 11.8722 11.9745 11.9745 12.1733 12.1733 12.2497 12.2497 12.3746 12.3746 12.4365 12.4365 12.4618 12.4618 12.5536 12.5536 12.7652 12.7652 12.9529 12.9529 12.9962 12.9962 13.2158 13.2158 13.2769 13.2769 13.3242 13.3242 13.5487 13.5487 13.7679 13.7679 13.7801 13.7801 13.8742 13.8742 14.0024 14.0024 14.0376 14.0376 14.2417 14.2417 14.4703 14.4703 14.5799 14.5799 14.8047 14.8047 14.8489 14.8489 14.8673 14.8673 14.9194 14.9194 15.0305 15.0305 15.1786 15.1786 15.1987 15.1987 15.2444 15.2444 15.2830 15.2830 15.4657 15.4657 15.6388 15.6388 15.6501 15.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1394 0.1394 0.0616 0.0616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5903 ( 24937 PWs) bands (ev): -43.5558 -43.5558 -43.5506 -43.5506 -43.5457 -43.5457 -43.5456 -43.5456 -43.5431 -43.5431 -43.5431 -43.5431 -43.0064 -43.0064 -43.0063 -43.0063 -42.9802 -42.9802 -42.9802 -42.9802 -20.2386 -20.2386 -20.2354 -20.2354 -20.2321 -20.2321 -20.2274 -20.2274 -20.2147 -20.2147 -20.1972 -20.1972 -19.7550 -19.7550 -19.7537 -19.7537 -19.7281 -19.7281 -19.7232 -19.7232 -19.6341 -19.6341 -19.6303 -19.6303 -19.5959 -19.5959 -19.5881 -19.5881 -19.5825 -19.5825 -19.5718 -19.5718 -19.5501 -19.5501 -19.5408 -19.5408 -19.5080 -19.5080 -19.5077 -19.5077 -19.5020 -19.5020 -19.4941 -19.4941 -19.1343 -19.1343 -19.1326 -19.1326 -19.1094 -19.1094 -19.1087 -19.1087 -19.0933 -19.0933 -19.0924 -19.0924 -18.9514 -18.9514 -18.9513 -18.9513 -7.8353 -7.8353 -7.8330 -7.8330 -7.8325 -7.8325 -7.8241 -7.8241 -7.8234 -7.8234 -7.8215 -7.8215 -7.7899 -7.7899 -7.7885 -7.7885 -7.7872 -7.7872 -7.7853 -7.7853 -7.7830 -7.7830 -7.7820 -7.7820 -6.8329 -6.8329 -6.8295 -6.8295 -6.8289 -6.8289 -6.8212 -6.8212 -6.8194 -6.8194 -6.8185 -6.8185 -6.7673 -6.7673 -6.7658 -6.7658 -6.7621 -6.7621 -6.7544 -6.7544 -6.7526 -6.7526 -6.7501 -6.7501 -6.7412 -6.7412 -6.7400 -6.7400 -6.7376 -6.7376 -6.7365 -6.7365 -6.7360 -6.7360 -6.7342 -6.7342 4.5483 4.5483 5.4956 5.4956 5.5575 5.5575 5.7449 5.7449 6.2512 6.2512 6.3137 6.3137 9.0900 9.0900 9.3359 9.3359 9.5854 9.5854 9.7159 9.7159 10.3406 10.3406 10.7768 10.7768 10.8437 10.8437 11.1468 11.1468 11.3557 11.3557 11.5530 11.5530 11.7267 11.7267 11.8921 11.8921 12.0569 12.0569 12.2034 12.2034 12.5013 12.5013 12.5566 12.5566 12.5760 12.5760 12.6288 12.6288 12.7590 12.7590 12.9118 12.9118 13.0407 13.0407 13.0937 13.0937 13.1862 13.1862 13.3209 13.3209 13.8084 13.8084 13.8524 13.8524 13.9000 13.9000 13.9837 13.9837 14.0185 14.0185 14.0883 14.0883 14.1462 14.1462 14.2102 14.2102 14.5045 14.5045 14.5690 14.5690 14.7417 14.7417 14.8109 14.8109 14.8663 14.8663 14.9057 14.9057 14.9422 14.9422 14.9555 14.9555 15.0285 15.0285 15.1249 15.1249 15.1841 15.1841 15.2896 15.2896 15.4017 15.4017 15.5040 15.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24944 PWs) bands (ev): -43.5615 -43.5615 -43.5486 -43.5486 -43.5485 -43.5485 -43.5449 -43.5449 -43.5403 -43.5403 -43.5403 -43.5403 -43.0354 -43.0354 -43.0353 -43.0353 -42.9508 -42.9508 -42.9508 -42.9508 -20.2453 -20.2453 -20.2425 -20.2425 -20.2353 -20.2353 -20.2247 -20.2247 -20.2164 -20.2164 -20.1782 -20.1782 -19.8213 -19.8213 -19.8208 -19.8208 -19.7171 -19.7171 -19.7137 -19.7137 -19.6304 -19.6304 -19.6171 -19.6171 -19.6129 -19.6129 -19.6084 -19.6084 -19.5769 -19.5769 -19.5636 -19.5636 -19.5547 -19.5547 -19.5303 -19.5303 -19.5165 -19.5165 -19.5113 -19.5113 -19.4985 -19.4985 -19.4868 -19.4868 -19.2121 -19.2121 -19.2116 -19.2116 -19.1611 -19.1611 -19.1601 -19.1601 -19.0817 -19.0817 -19.0815 -19.0815 -18.7657 -18.7657 -18.7653 -18.7653 -7.8435 -7.8435 -7.8414 -7.8414 -7.8394 -7.8394 -7.8068 -7.8068 -7.8036 -7.8036 -7.8012 -7.8012 -7.7941 -7.7941 -7.7935 -7.7935 -7.7906 -7.7906 -7.7892 -7.7892 -7.7856 -7.7856 -7.7846 -7.7846 -6.8317 -6.8317 -6.8294 -6.8294 -6.8273 -6.8273 -6.8031 -6.8031 -6.8016 -6.8016 -6.8008 -6.8008 -6.7843 -6.7843 -6.7797 -6.7797 -6.7749 -6.7749 -6.7586 -6.7586 -6.7572 -6.7572 -6.7563 -6.7563 -6.7485 -6.7485 -6.7476 -6.7476 -6.7442 -6.7442 -6.7338 -6.7338 -6.7323 -6.7323 -6.7294 -6.7294 4.0659 4.0659 4.4275 4.4275 5.0782 5.0782 6.6280 6.6280 7.0556 7.0556 7.4812 7.4812 9.2477 9.2477 9.6465 9.6465 10.0663 10.0663 10.2128 10.2128 10.2498 10.2498 10.5677 10.5677 10.6924 10.6924 11.0186 11.0186 11.0530 11.0530 11.4147 11.4147 11.5851 11.5851 11.6422 11.6422 11.7616 11.7616 12.1267 12.1267 12.2124 12.2124 12.2888 12.2888 12.4899 12.4899 12.6214 12.6214 12.6379 12.6379 12.6482 12.6482 12.7087 12.7087 13.0389 13.0389 13.1467 13.1467 13.2091 13.2091 13.2431 13.2431 13.4327 13.4327 13.7157 13.7157 13.8664 13.8664 13.8857 13.8857 13.9594 13.9594 14.0830 14.0830 14.2845 14.2845 14.5382 14.5382 14.5795 14.5795 14.7910 14.7910 14.8085 14.8085 14.8325 14.8325 14.9223 14.9223 14.9597 14.9597 15.0495 15.0495 15.1784 15.1784 15.2484 15.2484 15.4160 15.4160 15.6398 15.6398 15.6910 15.6910 15.7230 15.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8824 0.8824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2952 ( 24946 PWs) bands (ev): -43.5599 -43.5599 -43.5478 -43.5478 -43.5477 -43.5477 -43.5465 -43.5465 -43.5410 -43.5410 -43.5410 -43.5410 -43.0274 -43.0274 -43.0273 -43.0273 -42.9589 -42.9589 -42.9589 -42.9589 -20.2437 -20.2437 -20.2406 -20.2406 -20.2296 -20.2296 -20.2269 -20.2269 -20.2194 -20.2194 -20.1834 -20.1834 -19.7984 -19.7984 -19.7981 -19.7981 -19.7180 -19.7180 -19.7150 -19.7150 -19.6336 -19.6336 -19.6202 -19.6202 -19.6080 -19.6080 -19.6046 -19.6046 -19.5728 -19.5728 -19.5688 -19.5688 -19.5540 -19.5540 -19.5234 -19.5234 -19.5216 -19.5216 -19.5139 -19.5139 -19.4986 -19.4986 -19.4875 -19.4875 -19.1839 -19.1839 -19.1834 -19.1834 -19.1535 -19.1535 -19.1526 -19.1526 -19.0893 -19.0893 -19.0891 -19.0891 -18.8193 -18.8193 -18.8190 -18.8190 -7.8413 -7.8413 -7.8396 -7.8396 -7.8381 -7.8381 -7.8134 -7.8134 -7.8110 -7.8110 -7.8081 -7.8081 -7.7924 -7.7924 -7.7908 -7.7908 -7.7888 -7.7888 -7.7871 -7.7871 -7.7844 -7.7844 -7.7835 -7.7835 -6.8338 -6.8338 -6.8318 -6.8318 -6.8302 -6.8302 -6.8088 -6.8088 -6.8054 -6.8054 -6.8027 -6.8027 -6.7802 -6.7802 -6.7761 -6.7761 -6.7742 -6.7742 -6.7575 -6.7575 -6.7557 -6.7557 -6.7516 -6.7516 -6.7440 -6.7440 -6.7430 -6.7430 -6.7397 -6.7397 -6.7352 -6.7352 -6.7346 -6.7346 -6.7313 -6.7313 4.2679 4.2679 4.6166 4.6166 5.2350 5.2350 6.5912 6.5912 6.7541 6.7541 6.8569 6.8569 8.9865 8.9865 9.4692 9.4692 9.8432 9.8432 9.9552 9.9552 10.4831 10.4831 10.6808 10.6808 11.1113 11.1113 11.2908 11.2908 11.3984 11.3984 11.5027 11.5027 11.6207 11.6207 11.7336 11.7336 11.8905 11.8905 11.9306 11.9306 12.2725 12.2725 12.3411 12.3411 12.4274 12.4274 12.5133 12.5133 12.6722 12.6722 12.6767 12.6767 12.8533 12.8533 13.2957 13.2957 13.2993 13.2993 13.3266 13.3266 13.3507 13.3507 13.4941 13.4941 13.7351 13.7351 13.7663 13.7663 13.8401 13.8401 14.0569 14.0569 14.0818 14.0818 14.2067 14.2067 14.4990 14.4990 14.6311 14.6311 14.6772 14.6772 14.7040 14.7040 14.8414 14.8414 14.9525 14.9525 14.9782 14.9782 15.0258 15.0258 15.1602 15.1602 15.1777 15.1777 15.2742 15.2742 15.4576 15.4576 15.6358 15.6358 15.6536 15.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6422 0.6422 0.1535 0.1535 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5903 ( 24934 PWs) bands (ev): -43.5558 -43.5558 -43.5506 -43.5506 -43.5457 -43.5457 -43.5456 -43.5456 -43.5431 -43.5431 -43.5431 -43.5431 -43.0063 -43.0063 -43.0063 -43.0063 -42.9802 -42.9802 -42.9802 -42.9802 -20.2388 -20.2388 -20.2350 -20.2350 -20.2324 -20.2324 -20.2269 -20.2269 -20.2149 -20.2149 -20.1973 -20.1973 -19.7545 -19.7545 -19.7538 -19.7538 -19.7264 -19.7264 -19.7244 -19.7244 -19.6356 -19.6356 -19.6310 -19.6310 -19.5945 -19.5945 -19.5884 -19.5884 -19.5811 -19.5811 -19.5723 -19.5723 -19.5512 -19.5512 -19.5412 -19.5412 -19.5081 -19.5081 -19.5075 -19.5075 -19.5012 -19.5012 -19.4944 -19.4944 -19.1338 -19.1338 -19.1331 -19.1331 -19.1092 -19.1092 -19.1089 -19.1089 -19.0930 -19.0930 -19.0926 -19.0926 -18.9513 -18.9513 -18.9513 -18.9513 -7.8344 -7.8344 -7.8339 -7.8339 -7.8325 -7.8325 -7.8245 -7.8245 -7.8234 -7.8234 -7.8211 -7.8211 -7.7891 -7.7891 -7.7877 -7.7877 -7.7863 -7.7863 -7.7854 -7.7854 -7.7841 -7.7841 -7.7835 -7.7835 -6.8318 -6.8318 -6.8302 -6.8302 -6.8295 -6.8295 -6.8216 -6.8216 -6.8199 -6.8199 -6.8180 -6.8180 -6.7666 -6.7666 -6.7643 -6.7643 -6.7611 -6.7611 -6.7553 -6.7553 -6.7547 -6.7547 -6.7504 -6.7504 -6.7408 -6.7408 -6.7390 -6.7390 -6.7382 -6.7382 -6.7376 -6.7376 -6.7355 -6.7355 -6.7336 -6.7336 4.8584 4.8584 5.1597 5.1597 5.6664 5.6664 5.7787 5.7787 5.9794 5.9794 6.2548 6.2548 8.9415 8.9415 9.4360 9.4360 9.7890 9.7890 10.0104 10.0104 10.2853 10.2853 10.7132 10.7132 11.0396 11.0396 11.2976 11.2976 11.3707 11.3707 11.4538 11.4538 11.5237 11.5237 11.7273 11.7273 12.1534 12.1534 12.3143 12.3143 12.3622 12.3622 12.5511 12.5511 12.5663 12.5663 12.6602 12.6602 12.8518 12.8518 12.9377 12.9377 13.0812 13.0812 13.3096 13.3096 13.4385 13.4385 13.5662 13.5662 13.5959 13.5959 13.6990 13.6990 13.9420 13.9420 13.9568 13.9568 14.0774 14.0774 14.1798 14.1798 14.1974 14.1974 14.2322 14.2322 14.2637 14.2637 14.4629 14.4629 14.6098 14.6098 14.6415 14.6415 14.7397 14.7397 14.8490 14.8490 14.8560 14.8560 14.8754 14.8754 14.9186 14.9186 14.9747 14.9747 15.1060 15.1060 15.2603 15.2603 15.3590 15.3590 15.5273 15.5273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9625 0.9625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24950 PWs) bands (ev): -43.5615 -43.5615 -43.5485 -43.5485 -43.5485 -43.5485 -43.5449 -43.5449 -43.5403 -43.5403 -43.5403 -43.5403 -43.0354 -43.0354 -43.0353 -43.0353 -42.9508 -42.9508 -42.9508 -42.9508 -20.2453 -20.2453 -20.2425 -20.2425 -20.2353 -20.2353 -20.2247 -20.2247 -20.2164 -20.2164 -20.1782 -20.1782 -19.8214 -19.8214 -19.8207 -19.8207 -19.7172 -19.7172 -19.7136 -19.7136 -19.6304 -19.6304 -19.6171 -19.6171 -19.6129 -19.6129 -19.6084 -19.6084 -19.5769 -19.5769 -19.5636 -19.5636 -19.5548 -19.5548 -19.5301 -19.5301 -19.5167 -19.5167 -19.5113 -19.5113 -19.4985 -19.4985 -19.4868 -19.4868 -19.2122 -19.2122 -19.2116 -19.2116 -19.1612 -19.1612 -19.1600 -19.1600 -19.0817 -19.0817 -19.0815 -19.0815 -18.7657 -18.7657 -18.7653 -18.7653 -7.8438 -7.8438 -7.8410 -7.8410 -7.8396 -7.8396 -7.8070 -7.8070 -7.8036 -7.8036 -7.8011 -7.8011 -7.7948 -7.7948 -7.7924 -7.7924 -7.7916 -7.7916 -7.7875 -7.7875 -7.7866 -7.7866 -7.7848 -7.7848 -6.8314 -6.8314 -6.8300 -6.8300 -6.8269 -6.8269 -6.8034 -6.8034 -6.8024 -6.8024 -6.7998 -6.7998 -6.7843 -6.7843 -6.7795 -6.7795 -6.7750 -6.7750 -6.7588 -6.7588 -6.7575 -6.7575 -6.7557 -6.7557 -6.7493 -6.7493 -6.7464 -6.7464 -6.7447 -6.7447 -6.7340 -6.7340 -6.7318 -6.7318 -6.7297 -6.7297 4.0310 4.0310 4.5311 4.5311 4.9849 4.9849 6.6161 6.6161 7.1717 7.1717 7.4144 7.4144 9.4218 9.4218 9.6457 9.6457 9.7151 9.7151 10.0656 10.0656 10.3948 10.3948 10.5900 10.5900 10.7118 10.7118 10.9721 10.9721 11.2904 11.2904 11.3967 11.3967 11.6017 11.6017 11.7084 11.7084 11.8482 11.8482 12.0001 12.0001 12.0535 12.0535 12.3401 12.3401 12.5032 12.5032 12.5371 12.5371 12.6231 12.6231 12.7859 12.7859 12.8117 12.8117 12.9220 12.9220 13.1569 13.1569 13.1678 13.1678 13.2360 13.2360 13.4682 13.4682 13.6989 13.6989 13.8427 13.8427 13.8888 13.8888 14.0318 14.0318 14.1410 14.1410 14.2633 14.2633 14.3994 14.3994 14.4501 14.4501 14.7310 14.7310 14.8997 14.8997 14.9263 14.9263 15.0563 15.0563 15.0569 15.0569 15.0683 15.0683 15.1354 15.1354 15.3267 15.3267 15.3377 15.3377 15.5641 15.5641 15.6417 15.6417 15.7132 15.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9626 0.9626 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2952 ( 24944 PWs) bands (ev): -43.5599 -43.5599 -43.5477 -43.5477 -43.5477 -43.5477 -43.5465 -43.5465 -43.5410 -43.5410 -43.5410 -43.5410 -43.0274 -43.0274 -43.0273 -43.0273 -42.9589 -42.9589 -42.9589 -42.9589 -20.2436 -20.2436 -20.2406 -20.2406 -20.2296 -20.2296 -20.2269 -20.2269 -20.2194 -20.2194 -20.1834 -20.1834 -19.7984 -19.7984 -19.7981 -19.7981 -19.7182 -19.7182 -19.7149 -19.7149 -19.6336 -19.6336 -19.6202 -19.6202 -19.6081 -19.6081 -19.6046 -19.6046 -19.5728 -19.5727 -19.5689 -19.5689 -19.5540 -19.5540 -19.5232 -19.5232 -19.5217 -19.5217 -19.5140 -19.5140 -19.4986 -19.4986 -19.4875 -19.4875 -19.1839 -19.1839 -19.1834 -19.1834 -19.1536 -19.1536 -19.1526 -19.1526 -19.0892 -19.0892 -19.0891 -19.0891 -18.8193 -18.8193 -18.8190 -18.8190 -7.8415 -7.8415 -7.8393 -7.8393 -7.8382 -7.8382 -7.8136 -7.8136 -7.8107 -7.8107 -7.8081 -7.8081 -7.7926 -7.7926 -7.7901 -7.7901 -7.7895 -7.7895 -7.7864 -7.7864 -7.7851 -7.7851 -7.7833 -7.7833 -6.8338 -6.8338 -6.8320 -6.8320 -6.8301 -6.8301 -6.8088 -6.8088 -6.8057 -6.8057 -6.8025 -6.8025 -6.7800 -6.7800 -6.7764 -6.7764 -6.7740 -6.7740 -6.7572 -6.7572 -6.7563 -6.7563 -6.7514 -6.7514 -6.7443 -6.7443 -6.7428 -6.7428 -6.7395 -6.7395 -6.7354 -6.7354 -6.7342 -6.7342 -6.7316 -6.7316 4.2332 4.2332 4.7191 4.7191 5.1458 5.1458 6.5476 6.5476 6.8209 6.8209 6.8676 6.8676 9.1853 9.1853 9.2911 9.2911 9.7485 9.7485 9.8677 9.8677 10.5673 10.5673 10.7251 10.7251 11.1228 11.1228 11.1635 11.1635 11.4004 11.4004 11.5964 11.5964 11.7045 11.7045 11.7923 11.7923 11.8637 11.8637 12.0933 12.0933 12.1314 12.1314 12.2814 12.2814 12.4115 12.4115 12.4916 12.4916 12.5413 12.5413 12.8113 12.8113 12.9934 12.9934 13.1037 13.1037 13.3253 13.3253 13.3276 13.3276 13.3547 13.3547 13.5736 13.5736 13.6398 13.6398 13.7744 13.7744 13.8459 13.8459 14.0296 14.0296 14.0669 14.0669 14.2736 14.2736 14.4879 14.4879 14.5547 14.5547 14.7278 14.7278 14.7866 14.7866 14.8361 14.8361 14.8891 14.8891 15.0438 15.0438 15.1034 15.1034 15.1496 15.1496 15.1991 15.1991 15.2288 15.2288 15.4536 15.4536 15.5577 15.5577 15.6292 15.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0911 0.0911 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5903 ( 24964 PWs) bands (ev): -43.5558 -43.5558 -43.5506 -43.5506 -43.5457 -43.5457 -43.5457 -43.5457 -43.5431 -43.5431 -43.5431 -43.5431 -43.0063 -43.0063 -43.0063 -43.0063 -42.9802 -42.9802 -42.9802 -42.9802 -20.2388 -20.2388 -20.2350 -20.2350 -20.2324 -20.2324 -20.2269 -20.2269 -20.2149 -20.2149 -20.1973 -20.1973 -19.7545 -19.7545 -19.7538 -19.7538 -19.7265 -19.7265 -19.7243 -19.7243 -19.6356 -19.6356 -19.6310 -19.6310 -19.5945 -19.5945 -19.5884 -19.5884 -19.5811 -19.5811 -19.5723 -19.5723 -19.5512 -19.5512 -19.5412 -19.5412 -19.5080 -19.5080 -19.5075 -19.5075 -19.5013 -19.5013 -19.4943 -19.4943 -19.1338 -19.1338 -19.1331 -19.1331 -19.1093 -19.1093 -19.1089 -19.1089 -19.0930 -19.0930 -19.0926 -19.0926 -18.9513 -18.9513 -18.9513 -18.9513 -7.8346 -7.8346 -7.8338 -7.8338 -7.8324 -7.8324 -7.8248 -7.8248 -7.8230 -7.8230 -7.8212 -7.8212 -7.7891 -7.7891 -7.7875 -7.7875 -7.7864 -7.7864 -7.7855 -7.7855 -7.7846 -7.7846 -7.7830 -7.7830 -6.8318 -6.8318 -6.8302 -6.8302 -6.8295 -6.8295 -6.8218 -6.8218 -6.8195 -6.8195 -6.8182 -6.8182 -6.7664 -6.7664 -6.7647 -6.7647 -6.7611 -6.7611 -6.7555 -6.7555 -6.7535 -6.7535 -6.7512 -6.7512 -6.7406 -6.7406 -6.7396 -6.7396 -6.7382 -6.7382 -6.7366 -6.7366 -6.7357 -6.7357 -6.7340 -6.7340 4.8228 4.8228 5.2621 5.2621 5.5896 5.5896 5.7455 5.7455 6.0714 6.0714 6.1896 6.1896 9.0938 9.0938 9.4675 9.4675 9.7158 9.7158 9.8946 9.8946 10.2099 10.2099 10.6665 10.6665 10.9502 10.9502 11.2945 11.2945 11.4829 11.4829 11.5697 11.5697 11.6451 11.6451 11.7634 11.7634 12.0688 12.0688 12.3380 12.3380 12.3692 12.3692 12.4723 12.4723 12.5850 12.5850 12.6049 12.6049 12.8288 12.8288 13.0210 13.0210 13.1210 13.1210 13.2858 13.2858 13.4126 13.4126 13.4929 13.4929 13.7041 13.7041 13.7554 13.7554 13.8308 13.8308 13.9263 13.9263 13.9575 13.9575 14.0763 14.0763 14.1774 14.1774 14.3030 14.3030 14.4303 14.4303 14.4889 14.4889 14.6673 14.6673 14.7461 14.7461 14.7790 14.7790 14.7861 14.7861 14.8143 14.8143 14.8887 14.8887 14.9290 14.9290 15.0320 15.0320 15.0886 15.0886 15.1114 15.1114 15.4013 15.4013 15.4267 15.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9461 0.9461 0.2873 0.2873 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.7431 ev ! total energy = -2131.72252410 Ry Harris-Foulkes estimate = -2131.72252410 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -670.59020908 Ry hartree contribution = 443.05690873 Ry xc contribution = -432.55727087 Ry ewald contribution = -1471.63111285 Ry smearing contrib. (-TS) = -0.00084003 Ry convergence has been achieved in 14 iterations Writing output data file Ti5Sn3.save init_run : 7.36s CPU 7.51s WALL ( 1 calls) electrons : 504.40s CPU 507.35s WALL ( 1 calls) Called by init_run: wfcinit : 7.00s CPU 7.08s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 456.80s CPU 459.31s WALL ( 15 calls) sum_band : 44.92s CPU 45.27s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.12s WALL ( 15 calls) newd : 2.57s CPU 2.59s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.66s WALL ( 372 calls) cegterg : 445.90s CPU 448.36s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.68s WALL ( 180 calls) addusdens : 0.60s CPU 0.61s WALL ( 15 calls) Called by *egterg: h_psi : 236.62s CPU 238.69s WALL ( 1082 calls) s_psi : 20.70s CPU 20.71s WALL ( 1082 calls) g_psi : 0.41s CPU 0.40s WALL ( 890 calls) cdiaghg : 132.35s CPU 132.68s WALL ( 1058 calls) cegterg:over : 23.96s CPU 24.07s WALL ( 890 calls) cegterg:upda : 18.30s CPU 18.31s WALL ( 890 calls) cegterg:last : 7.72s CPU 7.73s WALL ( 192 calls) cdiaghg:chol : 6.46s CPU 6.47s WALL ( 1058 calls) cdiaghg:inve : 5.50s CPU 5.46s WALL ( 1058 calls) cdiaghg:para : 10.80s CPU 10.87s WALL ( 2116 calls) Called by h_psi: h_psi:vloc : 187.57s CPU 189.52s WALL ( 1082 calls) h_psi:vnl : 48.05s CPU 48.16s WALL ( 1082 calls) add_vuspsi : 24.77s CPU 24.82s WALL ( 1082 calls) General routines calbec : 31.38s CPU 31.44s WALL ( 1262 calls) fft : 0.21s CPU 0.23s WALL ( 287 calls) fftw : 213.53s CPU 215.87s WALL ( 588044 calls) Parallel routines fft_scatter : 129.23s CPU 130.64s WALL ( 588331 calls) PWSCF : 8m47.63s CPU 8m53.85s WALL This run was terminated on: 10: 0:37 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=