Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:10 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 27 12 3 2995 875 127 Max 28 13 4 3022 904 144 Sum 1993 889 253 216499 63865 9765 bravais-lattice index = 14 lattice parameter (alat) = 8.1901 a.u. unit-cell volume = 1422.6889 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 8.190072 celldm(2)= 1.000000 celldm(3)= 2.990309 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.990309 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.334414 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Sn 14.00 118.71000 Sn( 1.00) Pt 10.00 195.08400 Pt( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4951546 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4951546 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4951546 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4951546 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4951546 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4951546 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4951546 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4951546 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4951546 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4951546 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4951546 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4951546 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1114712), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1114712), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1114712), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1114712), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1114712), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1114712), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1114712), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1114712), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 216499 G-vectors FFT dimensions: ( 60, 60, 180) Smooth grid: 63865 G-vectors FFT dimensions: ( 40, 40, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 246, 148) NL pseudopotentials 0.64 Mb ( 123, 340) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2997) G-vector shells 0.01 Mb ( 1402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 246, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.54 Mb ( 340, 2, 148) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 123.99274, renormalised to 124.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 60.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 6.4 total cpu time spent up to now is 37.9 secs total energy = -1238.43947927 Ry Harris-Foulkes estimate = -1238.60943157 Ry estimated scf accuracy < 0.33248902 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 3.1 total cpu time spent up to now is 49.9 secs total energy = -1238.41010821 Ry Harris-Foulkes estimate = -1238.61988783 Ry estimated scf accuracy < 0.41749767 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.2 total cpu time spent up to now is 60.6 secs total energy = -1238.51227994 Ry Harris-Foulkes estimate = -1238.53860524 Ry estimated scf accuracy < 0.06643033 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-05, avg # of iterations = 2.8 total cpu time spent up to now is 71.8 secs total energy = -1238.52437026 Ry Harris-Foulkes estimate = -1238.53043202 Ry estimated scf accuracy < 0.01321148 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.2 total cpu time spent up to now is 83.5 secs total energy = -1238.52731706 Ry Harris-Foulkes estimate = -1238.52751852 Ry estimated scf accuracy < 0.00048332 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 4.2 total cpu time spent up to now is 97.1 secs total energy = -1238.52742821 Ry Harris-Foulkes estimate = -1238.52743506 Ry estimated scf accuracy < 0.00001810 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.8 total cpu time spent up to now is 113.1 secs total energy = -1238.52743584 Ry Harris-Foulkes estimate = -1238.52743616 Ry estimated scf accuracy < 0.00000136 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.1 total cpu time spent up to now is 125.2 secs total energy = -1238.52743609 Ry Harris-Foulkes estimate = -1238.52743613 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.1 total cpu time spent up to now is 135.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7933 PWs) bands (ev): -8.4423 -8.4423 -8.4311 -8.4311 -8.4270 -8.4270 -8.4261 -8.4261 -8.4241 -8.4241 -8.4016 -8.4016 -8.4000 -8.4000 -8.3952 -8.3952 -8.3917 -8.3917 -8.3886 -8.3886 -8.3829 -8.3829 -8.3798 -8.3798 -7.4472 -7.4472 -7.4469 -7.4469 -7.4419 -7.4419 -7.4229 -7.4229 -7.4204 -7.4204 -7.4187 -7.4187 -7.3989 -7.3989 -7.3876 -7.3876 -7.3784 -7.3784 -7.3545 -7.3545 -7.3537 -7.3537 -7.3526 -7.3526 -7.3155 -7.3155 -7.3082 -7.3082 -7.3030 -7.3030 -7.2925 -7.2925 -7.2921 -7.2921 -7.2797 -7.2797 2.1642 2.1642 2.9707 2.9707 3.3373 3.3373 5.6092 5.6092 5.9035 5.9035 8.1043 8.1043 8.3442 8.3442 8.3502 8.3502 8.5615 8.5615 8.6911 8.6911 8.6926 8.6926 8.9330 8.9330 8.9351 8.9351 9.0919 9.0919 9.5006 9.5006 9.7073 9.7073 10.0281 10.0281 10.0324 10.0324 10.1164 10.1164 10.1716 10.1716 10.5175 10.5175 10.8913 10.8913 10.9570 10.9570 11.1768 11.1768 11.2939 11.2939 11.6305 11.6305 13.7154 13.7154 14.1935 14.1935 14.5287 14.5287 14.9105 14.9105 15.0242 15.0242 15.4072 15.4072 15.4990 15.4990 15.5654 15.5654 16.0627 16.0627 16.3763 16.3763 17.1203 17.1203 17.4541 17.4541 17.4895 17.4895 17.5738 17.5738 17.8030 17.8030 17.8741 17.8741 17.9266 17.9266 18.0017 18.0017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1115 ( 7950 PWs) bands (ev): -8.4402 -8.4402 -8.4343 -8.4343 -8.4301 -8.4301 -8.4276 -8.4276 -8.4158 -8.4158 -8.4068 -8.4068 -8.3980 -8.3980 -8.3939 -8.3939 -8.3922 -8.3922 -8.3895 -8.3895 -8.3818 -8.3818 -8.3803 -8.3803 -7.4472 -7.4472 -7.4471 -7.4471 -7.4384 -7.4384 -7.4284 -7.4284 -7.4216 -7.4216 -7.4203 -7.4203 -7.3875 -7.3875 -7.3848 -7.3848 -7.3832 -7.3832 -7.3639 -7.3639 -7.3513 -7.3513 -7.3511 -7.3511 -7.3157 -7.3157 -7.3119 -7.3119 -7.2952 -7.2952 -7.2915 -7.2915 -7.2914 -7.2914 -7.2841 -7.2841 2.2732 2.2732 2.5914 2.5914 3.9005 3.9005 4.7588 4.7588 6.8136 6.8136 7.7597 7.7597 8.3786 8.3786 8.3878 8.3878 8.4927 8.4927 8.5694 8.5694 8.6449 8.6449 8.7928 8.7928 8.9841 8.9841 9.0599 9.0599 9.6810 9.6810 9.7690 9.7690 9.8768 9.8768 9.9611 9.9611 10.1390 10.1390 10.1673 10.1673 10.7356 10.7356 10.8477 10.8477 11.0250 11.0250 11.1929 11.1929 11.4286 11.4286 11.7202 11.7202 13.8087 13.8087 13.9561 13.9561 14.1714 14.1714 14.6720 14.6720 14.7848 14.7848 15.4149 15.4149 15.5069 15.5069 16.1209 16.1209 16.3788 16.3788 16.6599 16.6599 16.9536 16.9536 17.2634 17.2634 17.3712 17.3712 17.5850 17.5850 17.8961 17.8962 17.9114 17.9114 17.9516 17.9516 17.9796 17.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 7957 PWs) bands (ev): -8.4389 -8.4389 -8.4350 -8.4350 -8.4285 -8.4285 -8.4240 -8.4240 -8.4145 -8.4145 -8.4074 -8.4074 -8.3967 -8.3967 -8.3954 -8.3954 -8.3897 -8.3897 -8.3889 -8.3889 -8.3814 -8.3814 -8.3813 -8.3813 -7.4455 -7.4455 -7.4443 -7.4443 -7.4350 -7.4350 -7.4229 -7.4229 -7.4183 -7.4183 -7.4168 -7.4168 -7.3956 -7.3956 -7.3858 -7.3858 -7.3758 -7.3758 -7.3595 -7.3595 -7.3547 -7.3547 -7.3490 -7.3490 -7.3215 -7.3215 -7.3140 -7.3140 -7.3036 -7.3036 -7.2960 -7.2960 -7.2940 -7.2940 -7.2835 -7.2835 2.3989 2.3989 3.1823 3.1823 3.5804 3.5804 5.8230 5.8230 5.9275 5.9275 7.5010 7.5010 8.4145 8.4145 8.4482 8.4482 8.5607 8.5607 8.7498 8.7498 8.7958 8.7958 8.8307 8.8307 9.0115 9.0115 9.1116 9.1116 9.3721 9.3721 9.6247 9.6247 9.9389 9.9389 9.9719 9.9719 10.0102 10.0102 10.1819 10.1819 10.6761 10.6761 10.8381 10.8381 10.8812 10.8812 11.2533 11.2533 11.3936 11.3936 11.5604 11.5604 12.5272 12.5272 13.5693 13.5693 13.7405 13.7405 14.0363 14.0363 14.8427 14.8427 15.0261 15.0261 15.1857 15.1857 15.2459 15.2459 15.6655 15.6655 15.9087 15.9087 16.5485 16.5485 16.8846 16.8846 17.3483 17.3483 17.6655 17.6655 17.7422 17.7422 17.9056 17.9056 18.3269 18.3269 18.5745 18.5745 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1115 ( 7954 PWs) bands (ev): -8.4382 -8.4382 -8.4363 -8.4363 -8.4272 -8.4272 -8.4245 -8.4245 -8.4137 -8.4137 -8.4099 -8.4099 -8.3948 -8.3948 -8.3933 -8.3933 -8.3912 -8.3912 -8.3903 -8.3903 -8.3812 -8.3812 -8.3812 -8.3812 -7.4452 -7.4452 -7.4446 -7.4446 -7.4327 -7.4327 -7.4265 -7.4265 -7.4188 -7.4188 -7.4171 -7.4171 -7.3898 -7.3898 -7.3838 -7.3838 -7.3787 -7.3787 -7.3667 -7.3667 -7.3515 -7.3515 -7.3485 -7.3485 -7.3196 -7.3196 -7.3153 -7.3153 -7.3025 -7.3025 -7.2984 -7.2984 -7.2904 -7.2904 -7.2858 -7.2858 2.5068 2.5068 2.8200 2.8200 4.1195 4.1195 4.9498 4.9498 6.7825 6.7825 7.3833 7.3833 8.3303 8.3303 8.3502 8.3502 8.5560 8.5560 8.6717 8.6717 8.7994 8.7994 8.8926 8.8926 8.9299 8.9299 9.0312 9.0312 9.5667 9.5667 9.6884 9.6884 9.7937 9.7937 9.9006 9.9006 10.0824 10.0824 10.1391 10.1391 10.7301 10.7301 10.8134 10.8134 10.9391 10.9391 11.1194 11.1194 11.5899 11.5899 11.6738 11.6738 12.7918 12.7918 13.3354 13.3354 13.8083 13.8083 14.0051 14.0051 14.3147 14.3147 14.5298 14.5298 15.2774 15.2774 15.6261 15.6261 15.8803 15.8803 16.1853 16.1853 16.3970 16.3970 16.9322 16.9322 17.2442 17.2442 17.7003 17.7003 18.0940 18.0940 18.1694 18.1694 18.2028 18.2028 18.4252 18.4253 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 0.9920 0.9920 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 k = 0.0000 0.3299-0.0000 ( 7966 PWs) bands (ev): -8.4391 -8.4391 -8.4294 -8.4294 -8.4262 -8.4262 -8.4195 -8.4195 -8.4161 -8.4161 -8.4059 -8.4059 -8.3966 -8.3966 -8.3915 -8.3915 -8.3892 -8.3892 -8.3867 -8.3867 -8.3823 -8.3823 -8.3797 -8.3797 -7.4408 -7.4408 -7.4371 -7.4371 -7.4214 -7.4214 -7.4155 -7.4155 -7.4143 -7.4143 -7.4081 -7.4081 -7.3917 -7.3917 -7.3860 -7.3860 -7.3681 -7.3681 -7.3660 -7.3660 -7.3583 -7.3583 -7.3456 -7.3456 -7.3294 -7.3294 -7.3277 -7.3277 -7.3188 -7.3188 -7.3156 -7.3156 -7.2923 -7.2923 -7.2820 -7.2820 3.0784 3.0784 3.7808 3.7808 4.2729 4.2729 5.9205 5.9205 6.2739 6.2739 6.6919 6.6919 8.1386 8.1386 8.2446 8.2446 8.4764 8.4764 8.5432 8.5432 8.8888 8.8888 8.9514 8.9514 9.1464 9.1464 9.1501 9.1501 9.3510 9.3510 9.5397 9.5397 9.7191 9.7191 9.9292 9.9292 10.0207 10.0207 10.2414 10.2414 10.4134 10.4134 10.7698 10.7698 10.8424 10.8424 11.0780 11.0780 11.1242 11.1242 11.3430 11.3430 11.9038 11.9038 12.4137 12.4137 12.6164 12.6164 12.8306 12.8306 13.4004 13.4004 13.9654 13.9654 14.1143 14.1143 14.5392 14.5392 15.2105 15.2105 15.8332 15.8332 16.2078 16.2078 16.4032 16.4032 16.7993 16.7993 17.3391 17.3391 17.3450 17.3450 17.8801 17.8801 18.7418 18.7418 19.4150 19.4180 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1115 ( 7969 PWs) bands (ev): -8.4375 -8.4375 -8.4333 -8.4333 -8.4237 -8.4237 -8.4211 -8.4211 -8.4130 -8.4130 -8.4082 -8.4082 -8.3953 -8.3953 -8.3928 -8.3928 -8.3885 -8.3885 -8.3872 -8.3872 -8.3815 -8.3815 -8.3802 -8.3802 -7.4398 -7.4398 -7.4379 -7.4379 -7.4212 -7.4212 -7.4194 -7.4194 -7.4118 -7.4118 -7.4086 -7.4086 -7.3895 -7.3895 -7.3828 -7.3828 -7.3718 -7.3718 -7.3675 -7.3675 -7.3561 -7.3561 -7.3492 -7.3492 -7.3268 -7.3268 -7.3252 -7.3252 -7.3199 -7.3199 -7.3176 -7.3176 -7.2893 -7.2893 -7.2842 -7.2842 3.1812 3.1812 3.4743 3.4743 4.7224 4.7224 5.4081 5.4081 6.5568 6.5568 6.6847 6.6847 8.1519 8.1519 8.2399 8.2399 8.5438 8.5438 8.6007 8.6007 8.8109 8.8109 8.8731 8.8731 9.0989 9.0989 9.1317 9.1317 9.4612 9.4612 9.5371 9.5371 9.7108 9.7108 9.8260 9.8260 10.0738 10.0738 10.1683 10.1683 10.4930 10.4930 10.6574 10.6574 10.8775 10.8775 10.9744 10.9744 11.3447 11.3447 11.4182 11.4182 11.9895 11.9895 12.4197 12.4197 12.6788 12.6788 12.8765 12.8765 13.0585 13.0585 13.4762 13.4762 14.4166 14.4166 15.0839 15.0839 15.2883 15.2883 15.5455 15.5455 15.9505 15.9505 16.1131 16.1131 17.1160 17.1160 17.4393 17.4393 17.7753 17.7753 18.1894 18.1894 18.4909 18.4909 18.7909 18.7909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 8002 PWs) bands (ev): -8.4377 -8.4377 -8.4292 -8.4292 -8.4219 -8.4219 -8.4166 -8.4166 -8.4161 -8.4161 -8.4076 -8.4076 -8.3961 -8.3961 -8.3893 -8.3893 -8.3874 -8.3874 -8.3866 -8.3866 -8.3812 -8.3812 -8.3767 -8.3767 -7.4374 -7.4374 -7.4285 -7.4285 -7.4162 -7.4162 -7.4076 -7.4076 -7.4001 -7.4001 -7.3972 -7.3972 -7.3882 -7.3882 -7.3805 -7.3805 -7.3748 -7.3748 -7.3677 -7.3677 -7.3595 -7.3595 -7.3496 -7.3496 -7.3441 -7.3441 -7.3411 -7.3411 -7.3329 -7.3329 -7.3242 -7.3242 -7.2914 -7.2914 -7.2797 -7.2797 4.0574 4.0574 4.5771 4.5771 5.2136 5.2136 5.5503 5.5503 6.0916 6.0916 6.1453 6.1453 7.2497 7.2497 8.0054 8.0054 8.4548 8.4548 8.5909 8.5909 8.7561 8.7561 8.9201 8.9201 9.1259 9.1259 9.2931 9.2931 9.4718 9.4718 9.6307 9.6307 9.8618 9.8618 9.8702 9.8702 10.2661 10.2661 10.3448 10.3448 10.4420 10.4420 10.6448 10.6448 10.8056 10.8056 10.8973 10.8973 11.0989 11.0989 11.1998 11.1998 11.3932 11.3932 11.4546 11.4546 11.5729 11.5729 11.6813 11.6813 12.3748 12.3748 13.1592 13.1592 14.0266 14.0266 14.2783 14.2783 15.2221 15.2221 15.2922 15.2922 15.7974 15.7974 16.3124 16.3124 16.6856 16.6856 17.3463 17.3463 17.4939 17.4939 17.7383 17.7383 18.0185 18.0185 18.8318 18.8318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1115 ( 7989 PWs) bands (ev): -8.4362 -8.4362 -8.4322 -8.4322 -8.4202 -8.4202 -8.4180 -8.4180 -8.4134 -8.4134 -8.4095 -8.4095 -8.3945 -8.3945 -8.3912 -8.3912 -8.3872 -8.3872 -8.3868 -8.3868 -8.3797 -8.3797 -8.3776 -8.3776 -7.4356 -7.4356 -7.4313 -7.4313 -7.4143 -7.4143 -7.4097 -7.4097 -7.3998 -7.3998 -7.3976 -7.3976 -7.3831 -7.3831 -7.3795 -7.3795 -7.3770 -7.3770 -7.3713 -7.3713 -7.3566 -7.3566 -7.3518 -7.3518 -7.3442 -7.3442 -7.3417 -7.3417 -7.3305 -7.3305 -7.3262 -7.3262 -7.2880 -7.2880 -7.2822 -7.2822 4.1461 4.1461 4.3829 4.3829 5.4002 5.4002 5.5419 5.5419 6.0611 6.0611 6.1047 6.1047 7.3866 7.3866 7.7302 7.7302 8.5688 8.5688 8.6282 8.6282 8.7739 8.7739 8.8602 8.8602 9.1363 9.1363 9.2594 9.2594 9.5863 9.5863 9.6625 9.6625 9.7875 9.7875 9.8704 9.8704 10.2271 10.2271 10.3164 10.3164 10.4419 10.4419 10.5489 10.5489 10.8433 10.8433 10.9239 10.9239 10.9749 10.9749 11.0783 11.0783 11.4549 11.4549 11.5133 11.5133 11.8421 11.8421 11.9989 11.9989 12.3086 12.3086 12.6764 12.6764 14.3449 14.3449 14.6003 14.6003 14.8661 14.8661 15.3867 15.3867 15.5008 15.5008 15.7799 15.7799 16.8082 16.8082 17.0278 17.0278 17.9909 17.9909 18.2822 18.2822 18.6753 18.6753 19.0740 19.0741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 7983 PWs) bands (ev): -8.4384 -8.4384 -8.4313 -8.4313 -8.4285 -8.4285 -8.4201 -8.4201 -8.4141 -8.4141 -8.4072 -8.4072 -8.3967 -8.3967 -8.3918 -8.3918 -8.3903 -8.3903 -8.3868 -8.3868 -8.3827 -8.3827 -8.3799 -8.3799 -7.4421 -7.4421 -7.4382 -7.4382 -7.4260 -7.4260 -7.4215 -7.4215 -7.4145 -7.4145 -7.4089 -7.4089 -7.3934 -7.3934 -7.3851 -7.3851 -7.3705 -7.3705 -7.3649 -7.3649 -7.3568 -7.3568 -7.3458 -7.3458 -7.3282 -7.3282 -7.3230 -7.3230 -7.3138 -7.3138 -7.3070 -7.3070 -7.2927 -7.2927 -7.2854 -7.2854 2.8579 2.8579 3.5891 3.5891 4.0497 4.0497 5.9398 5.9398 6.1667 6.1667 6.9165 6.9165 8.3403 8.3403 8.4310 8.4310 8.4893 8.4893 8.5709 8.5709 8.7896 8.7896 8.8924 8.8924 9.0777 9.0777 9.2147 9.2147 9.3478 9.3478 9.5502 9.5502 9.7708 9.7708 9.8932 9.8932 9.9788 9.9788 10.2227 10.2227 10.4830 10.4830 10.7903 10.7903 10.8870 10.8870 11.0437 11.0437 11.3079 11.3079 11.3791 11.3791 12.1409 12.1409 12.3240 12.3240 12.9880 12.9880 13.1443 13.1443 13.8055 13.8055 13.8733 13.8733 14.6401 14.6401 15.1825 15.1825 15.3070 15.3070 15.3952 15.3952 15.7824 15.7824 17.2102 17.2102 17.2497 17.2497 17.6907 17.6907 18.1041 18.1041 18.1858 18.1858 18.4818 18.4818 18.7273 18.7273 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 0.9935 0.9935 0.5096 0.5096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.1115 ( 7985 PWs) bands (ev): -8.4380 -8.4380 -8.4322 -8.4322 -8.4282 -8.4282 -8.4202 -8.4202 -8.4127 -8.4127 -8.4086 -8.4086 -8.3956 -8.3956 -8.3931 -8.3931 -8.3892 -8.3892 -8.3875 -8.3875 -8.3820 -8.3820 -8.3803 -8.3803 -7.4414 -7.4414 -7.4392 -7.4392 -7.4249 -7.4249 -7.4210 -7.4210 -7.4154 -7.4154 -7.4115 -7.4115 -7.3898 -7.3898 -7.3811 -7.3811 -7.3754 -7.3754 -7.3673 -7.3673 -7.3544 -7.3544 -7.3485 -7.3485 -7.3252 -7.3252 -7.3217 -7.3217 -7.3148 -7.3148 -7.3082 -7.3082 -7.2913 -7.2913 -7.2865 -7.2865 2.9626 2.9626 3.2632 3.2632 4.5325 4.5325 5.2783 5.2783 6.6568 6.6568 6.8894 6.8894 8.2825 8.2825 8.3902 8.3902 8.5712 8.5712 8.6253 8.6253 8.7576 8.7576 8.8374 8.8374 9.0410 9.0410 9.1487 9.1487 9.4510 9.4510 9.5610 9.5610 9.7192 9.7192 9.8595 9.8595 9.9776 9.9776 10.1694 10.1694 10.5577 10.5577 10.7138 10.7138 10.8784 10.8784 10.9895 10.9895 11.3682 11.3682 11.5973 11.5973 12.2540 12.2540 12.3941 12.3941 12.7943 12.7943 13.2931 13.2931 13.5714 13.5714 13.9430 13.9430 14.2548 14.2548 14.5709 14.5709 15.5743 15.5743 16.1167 16.1167 16.4256 16.4256 16.6883 16.6883 17.1224 17.1224 17.6326 17.6326 18.2691 18.2691 18.3411 18.3412 18.4904 18.4904 18.5553 18.5553 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 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 7994 PWs) bands (ev): -8.4370 -8.4370 -8.4297 -8.4297 -8.4224 -8.4224 -8.4202 -8.4202 -8.4151 -8.4151 -8.4063 -8.4063 -8.3961 -8.3961 -8.3929 -8.3929 -8.3868 -8.3868 -8.3846 -8.3846 -8.3803 -8.3803 -8.3786 -8.3786 -7.4364 -7.4364 -7.4306 -7.4306 -7.4179 -7.4179 -7.4111 -7.4111 -7.4088 -7.4088 -7.3978 -7.3978 -7.3922 -7.3922 -7.3831 -7.3831 -7.3732 -7.3732 -7.3627 -7.3627 -7.3586 -7.3586 -7.3484 -7.3484 -7.3407 -7.3407 -7.3317 -7.3317 -7.3265 -7.3265 -7.3209 -7.3209 -7.2940 -7.2940 -7.2861 -7.2861 3.7166 3.7166 4.3189 4.3189 4.8922 4.8922 5.8501 5.8501 6.2478 6.2478 6.3068 6.3068 7.7576 7.7576 8.2031 8.2031 8.3804 8.3804 8.5248 8.5248 8.7722 8.7722 8.8554 8.8554 9.0470 9.0470 9.3269 9.3269 9.4421 9.4421 9.5870 9.5870 9.7010 9.7010 9.9101 9.9101 10.0065 10.0065 10.1039 10.1039 10.3737 10.3737 10.4892 10.4892 10.6985 10.6985 10.8924 10.8924 11.0840 11.0840 11.2172 11.2172 11.3490 11.3490 11.9885 11.9885 12.1015 12.1015 12.3152 12.3152 12.5709 12.5709 13.0423 13.0423 13.5775 13.5775 14.6175 14.6175 14.6797 14.6797 15.3365 15.3365 16.0310 16.0310 16.6099 16.6099 17.1185 17.1185 17.8494 17.8494 18.2579 18.2579 18.7744 18.7744 18.9453 18.9454 19.0929 19.0929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1115 ( 8002 PWs) bands (ev): -8.4359 -8.4359 -8.4316 -8.4316 -8.4220 -8.4220 -8.4206 -8.4206 -8.4125 -8.4125 -8.4083 -8.4083 -8.3952 -8.3952 -8.3935 -8.3935 -8.3865 -8.3865 -8.3849 -8.3849 -8.3798 -8.3798 -8.3789 -8.3789 -7.4350 -7.4350 -7.4321 -7.4321 -7.4164 -7.4164 -7.4127 -7.4127 -7.4078 -7.4078 -7.4036 -7.4036 -7.3837 -7.3837 -7.3804 -7.3804 -7.3751 -7.3751 -7.3687 -7.3687 -7.3565 -7.3565 -7.3511 -7.3511 -7.3377 -7.3377 -7.3320 -7.3320 -7.3254 -7.3254 -7.3223 -7.3223 -7.2920 -7.2920 -7.2878 -7.2878 3.8118 3.8118 4.0752 4.0752 5.2177 5.2177 5.6596 5.6596 6.2537 6.2537 6.2994 6.2994 7.8415 7.8415 8.0492 8.0492 8.4804 8.4804 8.5564 8.5564 8.7046 8.7046 8.7721 8.7721 9.1487 9.1487 9.2761 9.2761 9.4780 9.4780 9.5328 9.5328 9.7407 9.7407 9.8796 9.8796 10.0166 10.0166 10.0953 10.0953 10.3769 10.3769 10.5835 10.5835 10.6928 10.6928 10.8735 10.8735 11.0494 11.0494 11.1862 11.1862 11.6767 11.6767 11.9509 11.9509 12.0359 12.0359 12.3129 12.3129 12.5124 12.5124 12.8053 12.8053 13.6417 13.6417 14.1467 14.1467 15.0254 15.0254 15.8815 15.8815 16.0205 16.0205 16.7246 16.7246 17.0591 17.0591 17.6610 17.6610 17.9454 17.9454 18.1532 18.1532 18.6120 18.6120 19.2237 19.2238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 8007 PWs) bands (ev): -8.4355 -8.4355 -8.4301 -8.4301 -8.4232 -8.4232 -8.4147 -8.4147 -8.4131 -8.4131 -8.4113 -8.4113 -8.3970 -8.3970 -8.3924 -8.3924 -8.3843 -8.3843 -8.3834 -8.3834 -8.3803 -8.3803 -8.3764 -8.3764 -7.4341 -7.4341 -7.4253 -7.4253 -7.4150 -7.4150 -7.4050 -7.4050 -7.4035 -7.4035 -7.3968 -7.3968 -7.3886 -7.3886 -7.3797 -7.3797 -7.3768 -7.3768 -7.3638 -7.3638 -7.3572 -7.3572 -7.3523 -7.3523 -7.3444 -7.3444 -7.3381 -7.3381 -7.3337 -7.3337 -7.3264 -7.3264 -7.2953 -7.2953 -7.2856 -7.2856 4.5353 4.5353 4.9208 4.9208 5.3172 5.3172 5.6205 5.6205 5.9329 5.9329 5.9601 5.9601 7.1096 7.1096 8.1888 8.1888 8.3774 8.3774 8.4969 8.4969 8.6025 8.6025 8.8971 8.8971 9.1695 9.1695 9.3513 9.3513 9.5650 9.5650 9.5932 9.5932 9.6526 9.6526 9.8647 9.8647 10.0552 10.0552 10.1431 10.1431 10.4150 10.4150 10.5462 10.5462 10.6986 10.6986 10.8911 10.8911 11.0265 11.0265 11.0997 11.0997 11.2813 11.2813 11.3693 11.3693 11.5862 11.5862 11.6136 11.6136 12.3127 12.3127 12.5277 12.5277 13.2559 13.2559 14.4266 14.4266 15.2404 15.2404 15.4427 15.4427 15.7047 15.7047 16.2672 16.2672 17.1157 17.1157 17.4705 17.4705 17.8292 17.8292 18.7506 18.7506 19.1765 19.1766 19.2329 19.2330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.1115 ( 8011 PWs) bands (ev): -8.4344 -8.4344 -8.4318 -8.4318 -8.4226 -8.4226 -8.4149 -8.4149 -8.4136 -8.4136 -8.4105 -8.4105 -8.3970 -8.3970 -8.3927 -8.3927 -8.3844 -8.3844 -8.3838 -8.3838 -8.3791 -8.3791 -8.3771 -8.3771 -7.4325 -7.4325 -7.4280 -7.4280 -7.4137 -7.4137 -7.4075 -7.4075 -7.4017 -7.4017 -7.3961 -7.3961 -7.3879 -7.3879 -7.3804 -7.3804 -7.3748 -7.3748 -7.3668 -7.3668 -7.3573 -7.3573 -7.3520 -7.3520 -7.3432 -7.3432 -7.3391 -7.3391 -7.3321 -7.3321 -7.3283 -7.3283 -7.2924 -7.2924 -7.2876 -7.2876 4.6107 4.6107 4.7960 4.7960 5.3835 5.3835 5.5261 5.5261 5.9715 5.9715 5.9926 5.9926 7.3177 7.3177 7.8116 7.8116 8.4687 8.4687 8.5665 8.5665 8.6531 8.6531 8.8009 8.8009 9.2177 9.2177 9.3890 9.3890 9.5311 9.5311 9.5996 9.5996 9.6992 9.6992 9.8073 9.8073 10.0085 10.0085 10.0424 10.0424 10.4711 10.4711 10.5536 10.5536 10.7460 10.7460 10.8040 10.8040 10.9146 10.9146 11.0078 11.0078 11.3943 11.3943 11.5302 11.5302 11.6576 11.6576 11.8834 11.8834 12.1729 12.1729 12.5086 12.5086 13.5104 13.5104 13.9732 13.9732 15.0484 15.0484 15.1431 15.1431 15.9724 15.9724 16.6951 16.6951 17.2944 17.2944 17.3936 17.3936 17.9353 17.9353 18.0953 18.0953 18.7471 18.7471 19.5563 19.5563 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 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 k = 0.2857 0.4949-0.0000 ( 7999 PWs) bands (ev): -8.4329 -8.4329 -8.4309 -8.4309 -8.4242 -8.4242 -8.4169 -8.4169 -8.4115 -8.4115 -8.4106 -8.4106 -8.3990 -8.3990 -8.3937 -8.3937 -8.3821 -8.3821 -8.3813 -8.3813 -8.3792 -8.3792 -8.3773 -8.3773 -7.4275 -7.4275 -7.4259 -7.4259 -7.4170 -7.4170 -7.4100 -7.4100 -7.4037 -7.4037 -7.3965 -7.3965 -7.3904 -7.3904 -7.3813 -7.3813 -7.3730 -7.3730 -7.3657 -7.3657 -7.3596 -7.3596 -7.3452 -7.3452 -7.3390 -7.3390 -7.3367 -7.3367 -7.3308 -7.3308 -7.3251 -7.3251 -7.2987 -7.2987 -7.2963 -7.2963 4.6559 4.6559 5.0611 5.0611 5.6016 5.6016 5.6591 5.6591 5.7955 5.7955 5.8884 5.8884 7.4239 7.4239 8.0590 8.0590 8.4109 8.4109 8.4818 8.4818 8.6059 8.6059 8.7450 8.7450 9.0295 9.0295 9.2855 9.2855 9.3546 9.3546 9.5219 9.5219 9.5930 9.5930 9.8039 9.8039 9.9914 9.9914 10.0357 10.0357 10.2007 10.2007 10.4582 10.4582 10.5838 10.5838 10.8763 10.8763 10.9096 10.9096 11.0896 11.0896 11.2536 11.2536 11.5894 11.5894 11.9438 11.9438 12.0537 12.0537 12.1284 12.1284 12.6999 12.6999 12.8062 12.8062 13.1709 13.1709 14.5036 14.5036 15.8387 15.8387 16.7104 16.7104 17.2857 17.2857 17.3810 17.3810 17.6520 17.6520 17.8064 17.8064 19.2832 19.2832 19.4139 19.4139 19.5264 19.5264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.1115 ( 8019 PWs) bands (ev): -8.4328 -8.4328 -8.4310 -8.4310 -8.4241 -8.4241 -8.4170 -8.4170 -8.4119 -8.4119 -8.4100 -8.4100 -8.3991 -8.3991 -8.3937 -8.3937 -8.3820 -8.3820 -8.3812 -8.3812 -8.3789 -8.3789 -8.3776 -8.3776 -7.4271 -7.4271 -7.4262 -7.4262 -7.4157 -7.4157 -7.4120 -7.4120 -7.4038 -7.4038 -7.3992 -7.3992 -7.3849 -7.3849 -7.3792 -7.3792 -7.3749 -7.3749 -7.3709 -7.3709 -7.3564 -7.3564 -7.3467 -7.3467 -7.3380 -7.3380 -7.3369 -7.3369 -7.3296 -7.3296 -7.3261 -7.3261 -7.2985 -7.2985 -7.2965 -7.2965 4.7314 4.7314 4.9227 4.9227 5.6747 5.6747 5.7108 5.7108 5.7782 5.7782 5.8263 5.8263 7.6317 7.6317 8.1309 8.1309 8.2121 8.2121 8.4066 8.4066 8.5069 8.5069 8.5842 8.5842 9.2006 9.2006 9.2740 9.2740 9.4036 9.4036 9.5406 9.5406 9.6403 9.6403 9.8441 9.8441 10.0060 10.0060 10.0235 10.0235 10.2178 10.2178 10.4191 10.4191 10.5732 10.5732 10.7719 10.7719 10.8530 10.8530 11.0674 11.0674 11.4713 11.4713 11.6756 11.6756 11.8160 11.8160 11.9692 11.9692 12.3129 12.3129 12.3738 12.3738 13.0413 13.0413 13.2073 13.2073 14.9820 14.9820 15.5282 15.5282 16.1605 16.1605 16.3124 16.3124 17.6401 17.6401 18.4774 18.4774 18.8767 18.8767 19.0669 19.0669 19.3754 19.3754 19.5080 19.5081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.8738 ev ! total energy = -1238.52743612 Ry Harris-Foulkes estimate = -1238.52743612 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.86976044 Ry hartree contribution = 240.19118023 Ry xc contribution = -384.09948681 Ry ewald contribution = -840.74929196 Ry smearing contrib. (-TS) = -0.00007714 Ry convergence has been achieved in 9 iterations Writing output data file Sn3Pt2.save init_run : 4.40s CPU 4.58s WALL ( 1 calls) electrons : 127.39s CPU 128.54s WALL ( 1 calls) Called by init_run: wfcinit : 3.67s CPU 3.71s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 111.52s CPU 112.46s WALL ( 10 calls) sum_band : 14.20s CPU 14.37s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.53s CPU 1.58s WALL ( 10 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 336 calls) cegterg : 109.44s CPU 110.30s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.97s CPU 1.98s WALL ( 160 calls) addusdens : 0.87s CPU 0.87s WALL ( 10 calls) Called by *egterg: h_psi : 58.73s CPU 59.59s WALL ( 736 calls) s_psi : 6.24s CPU 6.26s WALL ( 736 calls) g_psi : 0.05s CPU 0.06s WALL ( 560 calls) cdiaghg : 37.47s CPU 37.56s WALL ( 704 calls) cegterg:over : 4.36s CPU 4.36s WALL ( 560 calls) cegterg:upda : 2.51s CPU 2.46s WALL ( 560 calls) cegterg:last : 0.93s CPU 0.98s WALL ( 160 calls) cdiaghg:chol : 1.41s CPU 1.39s WALL ( 704 calls) cdiaghg:inve : 1.14s CPU 1.13s WALL ( 704 calls) cdiaghg:para : 2.58s CPU 2.54s WALL ( 1408 calls) Called by h_psi: h_psi:vloc : 48.59s CPU 49.31s WALL ( 736 calls) h_psi:vnl : 10.08s CPU 10.19s WALL ( 736 calls) add_vuspsi : 5.37s CPU 5.39s WALL ( 736 calls) General routines calbec : 6.41s CPU 6.53s WALL ( 896 calls) fft : 0.30s CPU 0.30s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 55.16s CPU 55.85s WALL ( 306496 calls) interpolate : 0.13s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 39.85s CPU 40.89s WALL ( 306880 calls) PWSCF : 2m19.58s CPU 2m24.52s WALL This run was terminated on: 9:23:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=