Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:56:24 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 66 47 13 2516 1529 227 Max 67 48 14 2520 1554 230 Sum 4753 3427 955 181305 111067 16411 bravais-lattice index = 14 lattice parameter (alat) = 16.1137 a.u. unit-cell volume = 2473.9554 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 226.00 number of Kohn-Sham states= 272 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 16.113694 celldm(2)= 1.000000 celldm(3)= 0.682772 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 0.682772 ) 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 1.464617 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Hf 12.00 178.49000 Hf( 1.00) Sn 14.00 118.71000 Sn( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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 ) ( 0.3413862 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3661542), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7323085), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3661542), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7323085), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3661542), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7323085), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 181305 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 111067 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.66 Mb ( 400, 272) NL pseudopotentials 1.87 Mb ( 200, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2520) G-vector shells 0.01 Mb ( 1259) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.64 Mb ( 400, 1088) Each subspace H/S matrix 0.50 Mb ( 181, 181) Each matrix 5.08 Mb ( 612, 2, 272) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 225.97485, renormalised to 226.00000 Starting wfc are 344 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 87.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 2.7 total cpu time spent up to now is 36.6 secs total energy = -2474.58731918 Ry Harris-Foulkes estimate = -2475.25696682 Ry estimated scf accuracy < 0.90866523 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 5.4 total cpu time spent up to now is 64.4 secs total energy = -2473.62430134 Ry Harris-Foulkes estimate = -2476.77518835 Ry estimated scf accuracy < 13.92496650 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 5.6 total cpu time spent up to now is 89.0 secs total energy = -2474.98343015 Ry Harris-Foulkes estimate = -2475.11837525 Ry estimated scf accuracy < 0.42466045 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 2.4 total cpu time spent up to now is 103.3 secs total energy = -2475.00387624 Ry Harris-Foulkes estimate = -2475.09739362 Ry estimated scf accuracy < 0.30899807 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 2.3 total cpu time spent up to now is 117.1 secs total energy = -2475.05649048 Ry Harris-Foulkes estimate = -2475.06787736 Ry estimated scf accuracy < 0.04052609 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 4.2 total cpu time spent up to now is 133.3 secs total energy = -2475.06107866 Ry Harris-Foulkes estimate = -2475.06155346 Ry estimated scf accuracy < 0.00169205 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-07, avg # of iterations = 10.0 total cpu time spent up to now is 160.6 secs total energy = -2475.06139712 Ry Harris-Foulkes estimate = -2475.06148901 Ry estimated scf accuracy < 0.00059654 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.2 total cpu time spent up to now is 172.4 secs total energy = -2475.06143560 Ry Harris-Foulkes estimate = -2475.06143836 Ry estimated scf accuracy < 0.00001019 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 4.0 total cpu time spent up to now is 191.9 secs total energy = -2475.06143925 Ry Harris-Foulkes estimate = -2475.06143962 Ry estimated scf accuracy < 0.00000134 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 2.2 total cpu time spent up to now is 205.9 secs total energy = -2475.06143945 Ry Harris-Foulkes estimate = -2475.06143949 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 2.9 total cpu time spent up to now is 220.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13927 PWs) bands (ev): -47.2563 -47.2563 -47.2545 -47.2545 -47.2545 -47.2545 -47.2524 -47.2524 -47.2524 -47.2524 -47.2519 -47.2519 -46.7464 -46.7464 -46.7464 -46.7464 -46.6864 -46.6864 -46.6864 -46.6864 -21.5770 -21.5770 -21.5746 -21.5746 -21.5739 -21.5739 -21.5636 -21.5636 -21.5629 -21.5629 -21.5539 -21.5539 -21.1563 -21.1563 -21.1561 -21.1561 -21.0088 -21.0088 -21.0048 -21.0048 -13.8932 -13.8932 -13.8924 -13.8924 -13.8826 -13.8826 -13.8818 -13.8818 -13.8723 -13.8723 -13.8590 -13.8590 -13.8586 -13.8586 -13.8571 -13.8571 -13.8430 -13.8430 -13.8379 -13.8379 -13.7970 -13.7970 -13.7879 -13.7879 -13.7073 -13.7073 -13.6958 -13.6958 -13.4804 -13.4804 -13.4593 -13.4593 -13.3479 -13.3479 -13.3431 -13.3431 -13.0197 -13.0197 -13.0184 -13.0184 -6.7508 -6.7508 -6.7434 -6.7434 -6.7428 -6.7428 -6.7209 -6.7209 -6.7206 -6.7206 -6.7165 -6.7165 -6.7139 -6.7139 -6.7121 -6.7121 -6.7119 -6.7119 -6.7089 -6.7089 -6.7018 -6.7018 -6.7017 -6.7017 -5.7324 -5.7324 -5.7293 -5.7293 -5.7277 -5.7277 -5.7137 -5.7137 -5.7125 -5.7125 -5.7097 -5.7097 -5.6952 -5.6952 -5.6951 -5.6951 -5.6898 -5.6898 -5.6886 -5.6886 -5.6841 -5.6841 -5.6833 -5.6833 -5.6792 -5.6792 -5.6780 -5.6780 -5.6744 -5.6744 -5.6649 -5.6649 -5.6645 -5.6645 -5.6618 -5.6618 4.5734 4.5734 6.3242 6.3242 6.3598 6.3598 7.4989 7.4989 7.5243 7.5243 7.9141 7.9141 9.0638 9.0638 9.4516 9.4516 10.1958 10.1958 10.4964 10.4964 10.5205 10.5205 10.7318 10.7318 10.7457 10.7457 10.9396 10.9396 11.2385 11.2385 11.2536 11.2536 11.3331 11.3331 11.3385 11.3385 11.3595 11.3595 11.4393 11.4393 11.5511 11.5511 11.6155 11.6155 11.6261 11.6261 11.9597 11.9597 12.0732 12.0732 12.6973 12.6973 12.7412 12.7412 12.8155 12.8155 12.9188 12.9188 12.9261 12.9261 13.2252 13.2252 13.2315 13.2315 13.2759 13.2759 13.3337 13.3337 13.3806 13.3806 13.4495 13.4495 13.5667 13.5667 13.7524 13.7524 13.8965 13.8965 13.9659 13.9659 14.2357 14.2357 14.4310 14.4310 14.4689 14.4689 14.6168 14.6168 14.6937 14.6937 14.9356 14.9356 15.1652 15.1652 15.3869 15.3869 15.8068 15.8068 15.8174 15.8174 17.0157 17.0157 17.2429 17.2429 17.2967 17.2967 17.3017 17.3017 17.3183 17.3183 17.3984 17.3984 17.4061 17.4061 17.5016 17.5016 17.5572 17.5572 17.6083 17.6083 18.1167 18.1167 18.1365 18.1365 18.2032 18.2032 18.2430 18.2430 18.3098 18.3098 18.3383 18.3383 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9512 0.9512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3662 ( 13920 PWs) bands (ev): -47.2557 -47.2557 -47.2542 -47.2542 -47.2542 -47.2542 -47.2527 -47.2527 -47.2527 -47.2527 -47.2525 -47.2525 -46.7377 -46.7377 -46.7376 -46.7376 -46.6952 -46.6952 -46.6952 -46.6952 -21.5736 -21.5736 -21.5731 -21.5731 -21.5724 -21.5724 -21.5653 -21.5653 -21.5646 -21.5646 -21.5573 -21.5573 -21.1331 -21.1331 -21.1326 -21.1326 -21.0287 -21.0287 -21.0254 -21.0254 -13.9025 -13.9025 -13.9015 -13.9015 -13.8835 -13.8835 -13.8747 -13.8747 -13.8681 -13.8681 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11.3043 11.3322 11.3322 11.4840 11.4840 11.5243 11.5243 11.5274 11.5274 11.6235 11.6235 11.6983 11.6983 11.9144 11.9144 12.0702 12.0702 12.3033 12.3033 12.3656 12.3656 12.5528 12.5528 12.7078 12.7078 12.8677 12.8677 12.9928 12.9928 13.1320 13.1320 13.2987 13.2987 13.3675 13.3675 13.6772 13.6772 13.6826 13.6826 14.0356 14.0356 14.0866 14.0866 14.2481 14.2481 14.3141 14.3141 14.5973 14.5973 14.6133 14.6133 14.7602 14.7602 14.8125 14.8125 14.8761 14.8761 14.9153 14.9153 15.0351 15.0351 15.3095 15.3095 15.9025 15.9025 16.1610 16.1610 16.9059 16.9059 16.9580 16.9580 17.0252 17.0252 17.1415 17.1415 17.1788 17.1788 17.2093 17.2093 17.3584 17.3584 17.4689 17.4689 17.5707 17.5707 17.6253 17.6253 17.8702 17.8702 17.9918 17.9918 17.9942 17.9942 18.0627 18.0628 18.1730 18.1731 18.2471 18.2471 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1277 0.1277 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7323 ( 13812 PWs) bands (ev): -47.2541 -47.2541 -47.2541 -47.2541 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -46.7165 -46.7165 -46.7165 -46.7165 -46.7164 -46.7164 -46.7164 -46.7164 -21.5691 -21.5691 -21.5691 -21.5691 -21.5684 -21.5684 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7.0736 7.0736 7.0736 7.0879 7.0879 7.0879 7.0879 10.0828 10.0828 10.0828 10.0828 10.1280 10.1280 10.1280 10.1280 10.3758 10.3758 10.3758 10.3758 10.5426 10.5426 10.5426 10.5426 11.2556 11.2556 11.2556 11.2556 11.2770 11.2770 11.2770 11.2770 11.4230 11.4230 11.4230 11.4230 11.5059 11.5059 11.5059 11.5059 11.5352 11.5352 11.5352 11.5352 12.3580 12.3580 12.3580 12.3580 12.4351 12.4351 12.4351 12.4351 12.5147 12.5147 12.5147 12.5147 13.6108 13.6108 13.6108 13.6108 13.6751 13.6751 13.6751 13.6751 13.6934 13.6934 13.6934 13.6934 13.9492 13.9492 13.9492 13.9492 14.0343 14.0343 14.0343 14.0343 14.9722 14.9722 14.9722 14.9722 15.0948 15.0948 15.0948 15.0948 15.1428 15.1428 15.1428 15.1428 15.2568 15.2568 15.2568 15.2568 16.7456 16.7456 16.7456 16.7456 16.8797 16.8797 16.8797 16.8797 17.0505 17.0505 17.0505 17.0505 17.0856 17.0856 17.0856 17.0856 17.3050 17.3050 17.3050 17.3050 17.3137 17.3137 17.3137 17.3137 17.4568 17.4568 17.4568 17.4568 17.4987 17.4987 17.4987 17.4987 17.9739 17.9739 17.9739 17.9739 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 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16.8768 16.8768 17.0054 17.0054 17.1324 17.1324 17.1871 17.1871 17.4015 17.4015 17.5218 17.5218 17.6365 17.6365 17.8273 17.8273 17.9504 17.9504 18.0549 18.0549 18.1336 18.1336 18.1630 18.1630 18.2543 18.2543 18.4293 18.4293 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3662 ( 13885 PWs) bands (ev): -47.2556 -47.2556 -47.2543 -47.2543 -47.2542 -47.2542 -47.2527 -47.2527 -47.2527 -47.2527 -47.2525 -47.2525 -46.7377 -46.7377 -46.7376 -46.7376 -46.6952 -46.6952 -46.6952 -46.6952 -21.5735 -21.5735 -21.5730 -21.5730 -21.5728 -21.5728 -21.5653 -21.5653 -21.5648 -21.5648 -21.5563 -21.5563 -21.1328 -21.1328 -21.1327 -21.1327 -21.0280 -21.0280 -21.0261 -21.0261 -13.9038 -13.9038 -13.9003 -13.9003 -13.8832 -13.8832 -13.8798 -13.8798 -13.8671 -13.8671 -13.8624 -13.8624 -13.8578 -13.8578 -13.8379 -13.8379 -13.8356 -13.8356 -13.8179 -13.8179 -13.8138 -13.8138 -13.7919 -13.7919 -13.6162 -13.6162 -13.6110 -13.6110 -13.4584 -13.4584 -13.4491 -13.4491 -13.3662 -13.3662 -13.3635 -13.3635 -13.1305 -13.1305 -13.1301 -13.1301 -6.7456 -6.7456 -6.7424 -6.7424 -6.7416 -6.7416 -6.7261 -6.7261 -6.7246 -6.7246 -6.7230 -6.7230 -6.7122 -6.7122 -6.7117 -6.7117 -6.7108 -6.7108 -6.7053 -6.7053 -6.7033 -6.7033 -6.6999 -6.6999 -5.7329 -5.7329 -5.7309 -5.7309 -5.7290 -5.7290 -5.7191 -5.7191 -5.7169 -5.7169 -5.7153 -5.7153 -5.6920 -5.6920 -5.6896 -5.6896 -5.6872 -5.6872 -5.6863 -5.6863 -5.6843 -5.6843 -5.6805 -5.6805 -5.6783 -5.6783 -5.6758 -5.6758 -5.6703 -5.6703 -5.6660 -5.6660 -5.6643 -5.6643 -5.6623 -5.6623 5.2130 5.2130 6.0663 6.0663 6.4529 6.4529 7.2439 7.2439 7.3424 7.3424 7.4696 7.4696 9.0427 9.0427 9.8919 9.8919 9.9125 9.9125 10.4580 10.4580 10.5433 10.5433 10.7799 10.7799 10.9864 10.9864 11.1608 11.1608 11.2352 11.2352 11.3192 11.3192 11.3823 11.3823 11.4384 11.4384 11.4827 11.4827 11.5410 11.5410 11.6397 11.6397 11.7474 11.7474 11.8138 11.8138 11.8921 11.8921 12.1091 12.1091 12.1613 12.1613 12.4255 12.4255 12.5152 12.5152 12.6375 12.6375 12.8004 12.8004 12.9083 12.9083 12.9833 12.9833 13.3922 13.3922 13.4339 13.4339 13.5151 13.5151 13.6272 13.6272 13.8863 13.8863 13.9388 13.9388 14.3396 14.3396 14.3910 14.3910 14.4232 14.4232 14.6465 14.6465 14.7280 14.7280 14.8030 14.8030 14.8908 14.8908 15.0615 15.0615 15.2392 15.2392 15.6895 15.6895 15.8250 15.8250 16.1457 16.1457 16.3772 16.3772 16.6737 16.6737 16.7462 16.7462 16.8309 16.8309 16.9566 16.9566 17.0680 17.0680 17.3459 17.3459 17.3821 17.3821 17.5588 17.5588 17.7066 17.7066 17.8064 17.8064 17.8500 17.8500 17.9347 17.9347 17.9958 17.9958 18.1539 18.1539 18.3223 18.3223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.6098 0.6098 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7323 ( 13892 PWs) bands (ev): -47.2540 -47.2540 -47.2540 -47.2540 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -46.7165 -46.7165 -46.7165 -46.7165 -46.7165 -46.7165 -46.7165 -46.7165 -21.5693 -21.5693 -21.5692 -21.5692 -21.5690 -21.5690 -21.5688 -21.5688 -21.5650 -21.5650 -21.5650 -21.5650 -21.0789 -21.0789 -21.0789 -21.0789 -21.0777 -21.0777 -21.0777 -21.0777 -13.9073 -13.9073 -13.9073 -13.9073 -13.8735 -13.8735 -13.8734 -13.8734 -13.8626 -13.8626 -13.8623 -13.8623 -13.8463 -13.8463 -13.8462 -13.8462 -13.8255 -13.8255 -13.8255 -13.8255 -13.8090 -13.8090 -13.8089 -13.8089 -13.4140 -13.4140 -13.4140 -13.4140 -13.4076 -13.4076 -13.4076 -13.4076 -13.3837 -13.3837 -13.3837 -13.3837 -13.3803 -13.3803 -13.3803 -13.3803 -6.7371 -6.7371 -6.7369 -6.7369 -6.7347 -6.7347 -6.7346 -6.7346 -6.7339 -6.7339 -6.7337 -6.7337 -6.7104 -6.7104 -6.7097 -6.7097 -6.7072 -6.7072 -6.7057 -6.7057 -6.7024 -6.7024 -6.7016 -6.7016 -5.7287 -5.7287 -5.7286 -5.7286 -5.7273 -5.7273 -5.7273 -5.7273 -5.7257 -5.7257 -5.7256 -5.7256 -5.6881 -5.6881 -5.6875 -5.6875 -5.6845 -5.6845 -5.6831 -5.6831 -5.6809 -5.6809 -5.6800 -5.6800 -5.6718 -5.6718 -5.6718 -5.6718 -5.6697 -5.6697 -5.6696 -5.6696 -5.6639 -5.6639 -5.6637 -5.6637 6.0830 6.0830 6.0838 6.0838 6.7507 6.7507 6.7546 6.7546 6.9906 6.9906 6.9934 6.9934 9.4538 9.4538 9.4571 9.4571 10.0289 10.0289 10.0317 10.0317 10.9524 10.9524 10.9766 10.9766 11.1825 11.1825 11.2116 11.2116 11.2308 11.2308 11.2797 11.2797 11.3208 11.3208 11.3592 11.3592 11.4122 11.4122 11.4257 11.4257 11.5509 11.5509 11.5803 11.5803 11.6442 11.6442 11.6906 11.6906 12.1473 12.1473 12.2332 12.2332 12.4412 12.4412 12.4552 12.4552 12.6538 12.6538 12.6940 12.6940 13.1453 13.1453 13.1616 13.1616 13.5469 13.5469 13.5496 13.5496 13.7281 13.7281 13.7348 13.7348 14.1125 14.1125 14.1503 14.1503 14.2285 14.2285 14.2454 14.2454 14.6512 14.6512 14.7165 14.7165 14.9605 14.9605 15.0334 15.0334 15.3822 15.3822 15.3902 15.3902 15.5423 15.5423 15.5465 15.5465 16.0824 16.0824 16.1249 16.1249 16.4368 16.4368 16.4406 16.4406 16.5357 16.5357 16.5750 16.5750 16.9028 16.9028 16.9307 16.9307 17.0289 17.0289 17.0882 17.0882 17.3429 17.3429 17.3663 17.3663 17.5047 17.5047 17.5399 17.5399 17.7617 17.7617 17.8123 17.8123 18.1657 18.1657 18.1939 18.1940 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.7846 0.7846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 13884 PWs) bands (ev): -47.2562 -47.2562 -47.2546 -47.2546 -47.2546 -47.2546 -47.2524 -47.2524 -47.2524 -47.2524 -47.2518 -47.2518 -46.7464 -46.7464 -46.7464 -46.7464 -46.6864 -46.6864 -46.6864 -46.6864 -21.5769 -21.5769 -21.5747 -21.5747 -21.5744 -21.5744 -21.5637 -21.5637 -21.5631 -21.5631 -21.5525 -21.5525 -21.1562 -21.1562 -21.1562 -21.1562 -21.0067 -21.0067 -21.0067 -21.0067 -13.8973 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10.7712 10.9622 10.9622 10.9877 10.9877 11.1321 11.1321 11.1935 11.1935 11.2745 11.2745 11.3573 11.3573 11.4942 11.4942 11.5510 11.5510 11.5772 11.5772 11.6244 11.6244 11.6329 11.6329 11.8607 11.8607 11.9007 11.9007 12.1170 12.1170 12.5669 12.5669 12.5738 12.5738 12.7859 12.7859 12.8650 12.8650 12.9552 12.9552 12.9867 12.9867 13.2850 13.2850 13.6320 13.6320 13.7185 13.7185 13.7241 13.7241 13.7610 13.7610 13.9671 13.9671 14.0766 14.0766 14.1450 14.1450 14.1645 14.1645 14.1753 14.1753 14.3416 14.3416 14.3442 14.3442 14.5054 14.5054 15.4071 15.4071 15.4859 15.4859 15.6581 15.6581 15.8197 15.8197 16.3760 16.3760 16.4901 16.4901 16.5983 16.5983 17.0043 17.0043 17.0438 17.0438 17.0771 17.0771 17.3768 17.3768 17.3962 17.3962 17.4339 17.4339 17.5165 17.5165 17.5479 17.5479 17.5676 17.5676 17.6169 17.6169 18.0759 18.0760 18.2845 18.2845 18.3024 18.3024 18.3295 18.3295 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3662 ( 13872 PWs) bands (ev): -47.2555 -47.2555 -47.2543 -47.2543 -47.2543 -47.2543 -47.2527 -47.2527 -47.2527 -47.2527 -47.2525 -47.2525 -46.7376 -46.7376 -46.7376 -46.7376 -46.6952 -46.6952 -46.6952 -46.6952 -21.5735 -21.5735 -21.5731 -21.5731 -21.5728 -21.5728 -21.5654 -21.5654 -21.5648 -21.5648 -21.5560 -21.5560 -21.1327 -21.1327 -21.1327 -21.1327 -21.0271 -21.0271 -21.0270 -21.0270 -13.9039 -13.9039 -13.9004 -13.9004 -13.8846 -13.8846 -13.8779 -13.8779 -13.8681 -13.8681 -13.8620 -13.8620 -13.8591 -13.8591 -13.8398 -13.8398 -13.8327 -13.8327 -13.8149 -13.8149 -13.8141 -13.8141 -13.7932 -13.7932 -13.6140 -13.6140 -13.6125 -13.6125 -13.4558 -13.4558 -13.4527 -13.4527 -13.3661 -13.3661 -13.3636 -13.3636 -13.1304 -13.1304 -13.1303 -13.1303 -6.7447 -6.7447 -6.7427 -6.7427 -6.7421 -6.7421 -6.7263 -6.7263 -6.7254 -6.7254 -6.7222 -6.7222 -6.7127 -6.7127 -6.7123 -6.7123 -6.7072 -6.7072 -6.7066 -6.7066 -6.7028 -6.7028 -6.7014 -6.7014 -5.7319 -5.7319 -5.7313 -5.7313 -5.7295 -5.7295 -5.7192 -5.7192 -5.7172 -5.7172 -5.7150 -5.7150 -5.6910 -5.6910 -5.6907 -5.6907 -5.6867 -5.6867 -5.6865 -5.6865 -5.6839 -5.6839 -5.6806 -5.6806 -5.6777 -5.6777 -5.6768 -5.6768 -5.6708 -5.6708 -5.6655 -5.6655 -5.6649 -5.6649 -5.6616 -5.6616 5.6596 5.6596 5.6738 5.6738 6.2321 6.2321 7.2054 7.2054 7.4366 7.4366 7.4470 7.4470 9.0088 9.0088 10.0314 10.0314 10.1015 10.1015 10.3351 10.3351 10.5154 10.5154 10.5810 10.5810 10.9823 10.9823 11.1502 11.1502 11.1636 11.1636 11.3029 11.3029 11.3662 11.3662 11.4494 11.4494 11.4970 11.4970 11.5567 11.5567 11.6669 11.6669 11.7274 11.7274 12.1763 12.1763 12.2206 12.2206 12.2985 12.2985 12.3648 12.3648 12.4666 12.4666 12.5466 12.5466 12.7034 12.7034 12.7375 12.7375 12.7420 12.7420 12.8311 12.8311 13.1960 13.1960 13.2301 13.2301 13.2928 13.2928 13.7640 13.7640 14.0953 14.0953 14.1409 14.1409 14.1440 14.1440 14.3902 14.3902 14.4568 14.4568 14.4924 14.4924 14.7138 14.7138 14.7412 14.7412 14.9489 14.9489 15.0060 15.0060 15.1140 15.1140 15.9691 15.9691 15.9818 15.9818 16.1726 16.1726 16.2932 16.2932 16.5427 16.5427 16.6002 16.6002 16.7902 16.7902 16.8284 16.8284 17.0208 17.0208 17.3548 17.3548 17.4092 17.4092 17.4223 17.4223 17.4607 17.4607 17.5592 17.5592 17.5907 17.5907 17.9154 17.9154 17.9522 17.9522 17.9836 17.9836 18.0962 18.0962 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8165 0.8165 0.3723 0.3723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7323 ( 13926 PWs) bands (ev): -47.2540 -47.2540 -47.2540 -47.2540 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -47.2535 -46.7165 -46.7165 -46.7165 -46.7165 -46.7165 -46.7165 -46.7165 -46.7165 -21.5695 -21.5695 -21.5695 -21.5695 -21.5690 -21.5690 -21.5690 -21.5690 -21.5648 -21.5648 -21.5648 -21.5648 -21.0784 -21.0784 -21.0784 -21.0784 -21.0784 -21.0784 -21.0784 -21.0784 -13.9071 -13.9071 -13.9071 -13.9071 -13.8678 -13.8678 -13.8678 -13.8678 -13.8643 -13.8643 -13.8643 -13.8643 -13.8493 -13.8493 -13.8493 -13.8493 -13.8233 -13.8233 -13.8233 -13.8233 -13.8125 -13.8125 -13.8125 -13.8125 -13.4143 -13.4143 -13.4143 -13.4143 -13.4082 -13.4082 -13.4082 -13.4082 -13.3825 -13.3825 -13.3825 -13.3825 -13.3807 -13.3807 -13.3807 -13.3806 -6.7364 -6.7364 -6.7364 -6.7364 -6.7355 -6.7355 -6.7355 -6.7355 -6.7336 -6.7336 -6.7336 -6.7336 -6.7088 -6.7088 -6.7088 -6.7088 -6.7072 -6.7072 -6.7072 -6.7072 -6.7026 -6.7026 -6.7026 -6.7026 -5.7282 -5.7282 -5.7282 -5.7282 -5.7270 -5.7270 -5.7270 -5.7270 -5.7266 -5.7266 -5.7266 -5.7266 -5.6866 -5.6866 -5.6866 -5.6866 -5.6849 -5.6849 -5.6849 -5.6849 -5.6805 -5.6805 -5.6805 -5.6805 -5.6715 -5.6715 -5.6715 -5.6715 -5.6702 -5.6702 -5.6702 -5.6702 -5.6632 -5.6632 -5.6632 -5.6632 6.4556 6.4556 6.4556 6.4556 6.4685 6.4685 6.4685 6.4685 6.8087 6.8087 6.8087 6.8087 9.3351 9.3351 9.3351 9.3351 10.4005 10.4005 10.4005 10.4005 10.4703 10.4703 10.4703 10.4703 11.2634 11.2634 11.2634 11.2634 11.2889 11.2889 11.2889 11.2889 11.4443 11.4443 11.4443 11.4443 11.4957 11.4957 11.4957 11.4957 11.5281 11.5281 11.5281 11.5281 12.2369 12.2369 12.2369 12.2369 12.2875 12.2875 12.2875 12.2875 12.3708 12.3708 12.3708 12.3708 12.5081 12.5081 12.5081 12.5081 13.2471 13.2471 13.2471 13.2471 13.3111 13.3111 13.3111 13.3111 13.7609 13.7609 13.7609 13.7609 14.2355 14.2355 14.2355 14.2355 14.2732 14.2732 14.2732 14.2732 14.5096 14.5096 14.5096 14.5096 15.0251 15.0251 15.0251 15.0251 15.0994 15.0994 15.0994 15.0994 15.6215 15.6215 15.6215 15.6215 16.3392 16.3392 16.3392 16.3392 16.3577 16.3577 16.3577 16.3577 16.4304 16.4304 16.4304 16.4304 16.7716 16.7716 16.7716 16.7716 16.9941 16.9941 16.9941 16.9941 17.0008 17.0008 17.0008 17.0008 17.4788 17.4788 17.4788 17.4788 17.5379 17.5379 17.5379 17.5379 18.6076 18.6076 18.6076 18.6077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 14.7341 ev ! total energy = -2475.06143946 Ry Harris-Foulkes estimate = -2475.06143947 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -495.97215955 Ry hartree contribution = 401.75595080 Ry xc contribution = -794.33205566 Ry ewald contribution = -1586.51219179 Ry smearing contrib. (-TS) = -0.00098325 Ry convergence has been achieved in 11 iterations Writing output data file Hf5CuSn3.save init_run : 5.91s CPU 6.07s WALL ( 1 calls) electrons : 209.82s CPU 211.31s WALL ( 1 calls) Called by init_run: wfcinit : 5.30s CPU 5.38s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 184.94s CPU 186.16s WALL ( 12 calls) sum_band : 22.00s CPU 22.25s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 2.86s CPU 2.90s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 225 calls) cegterg : 180.65s CPU 181.87s WALL ( 108 calls) Called by sum_band: sum_band:bec : 2.78s CPU 2.82s WALL ( 108 calls) addusdens : 1.28s CPU 1.29s WALL ( 12 calls) Called by *egterg: h_psi : 90.52s CPU 91.61s WALL ( 524 calls) s_psi : 15.80s CPU 15.79s WALL ( 524 calls) g_psi : 0.10s CPU 0.11s WALL ( 407 calls) cdiaghg : 58.79s CPU 58.92s WALL ( 506 calls) cegterg:over : 8.08s CPU 8.13s WALL ( 407 calls) cegterg:upda : 5.34s CPU 5.32s WALL ( 407 calls) cegterg:last : 2.38s CPU 2.41s WALL ( 108 calls) cdiaghg:chol : 3.23s CPU 3.20s WALL ( 506 calls) cdiaghg:inve : 2.63s CPU 2.70s WALL ( 506 calls) cdiaghg:para : 5.28s CPU 5.27s WALL ( 1012 calls) Called by h_psi: h_psi:vloc : 66.48s CPU 67.55s WALL ( 524 calls) h_psi:vnl : 23.81s CPU 23.81s WALL ( 524 calls) add_vuspsi : 12.58s CPU 12.53s WALL ( 524 calls) General routines calbec : 15.60s CPU 15.66s WALL ( 632 calls) fft : 0.20s CPU 0.23s WALL ( 366 calls) ffts : 0.08s CPU 0.07s WALL ( 96 calls) fftw : 76.09s CPU 77.30s WALL ( 356180 calls) interpolate : 0.15s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 46.83s CPU 48.04s WALL ( 356642 calls) PWSCF : 3m45.56s CPU 3m50.40s WALL This run was terminated on: 16: 0:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=