Program PWSCF v.5.1.1 starts on 19Jul2015 at 17: 5:21 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 14 4 2587 1192 188 Max 24 15 5 2602 1219 203 Sum 1135 673 199 124541 57849 9267 bravais-lattice index = 14 lattice parameter (alat) = 6.5970 a.u. unit-cell volume = 1019.2166 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.597033 celldm(2)= 1.000000 celldm(3)= 4.099112 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 4.099112 ) 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 0.243955 ) PseudoPot. # 1 for W read from file: /home/autes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f 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 1273 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 W 14.00 183.84000 W( 1.00) Te 6.00 127.60000 Te( 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 ) ( -2.0495560 ) 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 ) ( 2.0495560 ) 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 ) ( -2.0495560 ) 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 ) ( -2.0495560 ) 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 ) ( 2.0495560 ) 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 ) ( 2.0495560 ) 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 ) ( 2.0495560 ) 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 ) ( -2.0495560 ) 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 ) ( 2.0495560 ) 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 ) ( 2.0495560 ) 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 ) ( -2.0495560 ) 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 ) ( -2.0495560 ) 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 C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0813184), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0813184), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0813184), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0813184), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0813184), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0813184), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0813184), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0813184), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0813184), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0813184), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0813184), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0813184), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 124541 G-vectors FFT dimensions: ( 45, 45, 180) Smooth grid: 57849 G-vectors FFT dimensions: ( 32, 32, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 324, 62) NL pseudopotentials 0.50 Mb ( 162, 204) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2591) G-vector shells 0.01 Mb ( 1231) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 324, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 51.99799, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 42.1 secs per-process dynamical memory: 43.2 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 2.5 total cpu time spent up to now is 63.5 secs total energy = -430.71056600 Ry Harris-Foulkes estimate = -430.80089748 Ry estimated scf accuracy < 0.26288319 Ry iteration # 2 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 3.1 negative rho (up, down): 1.932E-02 0.000E+00 total cpu time spent up to now is 75.0 secs total energy = -430.75722660 Ry Harris-Foulkes estimate = -430.78114823 Ry estimated scf accuracy < 0.48324260 Ry iteration # 3 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 2.0 negative rho (up, down): 3.152E-04 0.000E+00 total cpu time spent up to now is 84.4 secs total energy = -430.29524820 Ry Harris-Foulkes estimate = -430.78709359 Ry estimated scf accuracy < 9.67140832 Ry iteration # 4 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 2.8 negative rho (up, down): 3.140E-05 0.000E+00 total cpu time spent up to now is 95.4 secs total energy = -430.53109068 Ry Harris-Foulkes estimate = -430.42723548 Ry estimated scf accuracy < 0.02831710 Ry iteration # 5 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-05, avg # of iterations = 3.2 negative rho (up, down): 8.422E-07 0.000E+00 total cpu time spent up to now is 106.5 secs total energy = -430.60862065 Ry Harris-Foulkes estimate = -430.53623233 Ry estimated scf accuracy < 0.01485019 Ry iteration # 6 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 2.0 total cpu time spent up to now is 115.3 secs total energy = -430.65163637 Ry Harris-Foulkes estimate = -430.60999962 Ry estimated scf accuracy < 0.02109421 Ry iteration # 7 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 123.3 secs total energy = -430.68097507 Ry Harris-Foulkes estimate = -430.65186573 Ry estimated scf accuracy < 0.01866234 Ry iteration # 8 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 131.5 secs total energy = -430.70298917 Ry Harris-Foulkes estimate = -430.68111958 Ry estimated scf accuracy < 0.01477128 Ry iteration # 9 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 140.0 secs total energy = -430.71474028 Ry Harris-Foulkes estimate = -430.70306671 Ry estimated scf accuracy < 0.01738152 Ry iteration # 10 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 148.6 secs total energy = -430.72538185 Ry Harris-Foulkes estimate = -430.71480516 Ry estimated scf accuracy < 0.01464959 Ry iteration # 11 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 1.0 total cpu time spent up to now is 156.9 secs total energy = -430.72525317 Ry Harris-Foulkes estimate = -430.72557439 Ry estimated scf accuracy < 0.02806241 Ry iteration # 12 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 1.0 total cpu time spent up to now is 165.0 secs total energy = -430.73592003 Ry Harris-Foulkes estimate = -430.72550796 Ry estimated scf accuracy < 0.01116852 Ry iteration # 13 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 2.0 total cpu time spent up to now is 174.4 secs total energy = -430.71764337 Ry Harris-Foulkes estimate = -430.73737547 Ry estimated scf accuracy < 0.07548343 Ry iteration # 14 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 2.0 total cpu time spent up to now is 184.7 secs total energy = -430.73445996 Ry Harris-Foulkes estimate = -430.72096371 Ry estimated scf accuracy < 0.00015450 Ry iteration # 15 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-07, avg # of iterations = 4.8 total cpu time spent up to now is 198.3 secs total energy = -430.74093080 Ry Harris-Foulkes estimate = -430.73453865 Ry estimated scf accuracy < 0.00013097 Ry iteration # 16 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.1 total cpu time spent up to now is 208.2 secs total energy = -430.74375851 Ry Harris-Foulkes estimate = -430.74095269 Ry estimated scf accuracy < 0.00067008 Ry iteration # 17 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 217.4 secs total energy = -430.74478194 Ry Harris-Foulkes estimate = -430.74377085 Ry estimated scf accuracy < 0.00164469 Ry iteration # 18 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 225.5 secs total energy = -430.74551526 Ry Harris-Foulkes estimate = -430.74478330 Ry estimated scf accuracy < 0.00149053 Ry iteration # 19 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 233.5 secs total energy = -430.74587041 Ry Harris-Foulkes estimate = -430.74551758 Ry estimated scf accuracy < 0.00184337 Ry iteration # 20 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 241.5 secs total energy = -430.74615561 Ry Harris-Foulkes estimate = -430.74587124 Ry estimated scf accuracy < 0.00215929 Ry iteration # 21 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 250.5 secs total energy = -430.74596001 Ry Harris-Foulkes estimate = -430.74616331 Ry estimated scf accuracy < 0.00366432 Ry iteration # 22 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 258.5 secs total energy = -430.74593715 Ry Harris-Foulkes estimate = -430.74596103 Ry estimated scf accuracy < 0.00314438 Ry iteration # 23 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 266.5 secs total energy = -430.74590536 Ry Harris-Foulkes estimate = -430.74593722 Ry estimated scf accuracy < 0.00313994 Ry iteration # 24 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 274.6 secs total energy = -430.74569325 Ry Harris-Foulkes estimate = -430.74590547 Ry estimated scf accuracy < 0.00297328 Ry iteration # 25 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 284.0 secs total energy = -430.74590731 Ry Harris-Foulkes estimate = -430.74571007 Ry estimated scf accuracy < 0.00108813 Ry iteration # 26 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 293.6 secs total energy = -430.74645934 Ry Harris-Foulkes estimate = -430.74592897 Ry estimated scf accuracy < 0.00006921 Ry iteration # 27 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.3 total cpu time spent up to now is 303.5 secs total energy = -430.74705390 Ry Harris-Foulkes estimate = -430.74647302 Ry estimated scf accuracy < 0.00012276 Ry iteration # 28 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 312.7 secs total energy = -430.74719098 Ry Harris-Foulkes estimate = -430.74706046 Ry estimated scf accuracy < 0.00001075 Ry iteration # 29 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.9 total cpu time spent up to now is 321.6 secs total energy = -430.74728959 Ry Harris-Foulkes estimate = -430.74719159 Ry estimated scf accuracy < 0.00000004 Ry iteration # 30 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 4.4 total cpu time spent up to now is 337.4 secs total energy = -430.74732404 Ry Harris-Foulkes estimate = -430.74728985 Ry estimated scf accuracy < 0.00000698 Ry iteration # 31 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 3.4 total cpu time spent up to now is 349.8 secs total energy = -430.74734881 Ry Harris-Foulkes estimate = -430.74732413 Ry estimated scf accuracy < 0.00000123 Ry iteration # 32 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 1.6 total cpu time spent up to now is 358.3 secs total energy = -430.74736258 Ry Harris-Foulkes estimate = -430.74734881 Ry estimated scf accuracy < 0.00000161 Ry iteration # 33 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 3.1 total cpu time spent up to now is 369.5 secs total energy = -430.74736707 Ry Harris-Foulkes estimate = -430.74736263 Ry estimated scf accuracy < 0.00000701 Ry iteration # 34 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 378.8 secs total energy = -430.74736939 Ry Harris-Foulkes estimate = -430.74736707 Ry estimated scf accuracy < 0.00000559 Ry iteration # 35 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 390.0 secs total energy = -430.74737303 Ry Harris-Foulkes estimate = -430.74736945 Ry estimated scf accuracy < 0.00000102 Ry iteration # 36 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 398.0 secs total energy = -430.74737483 Ry Harris-Foulkes estimate = -430.74737303 Ry estimated scf accuracy < 0.00000096 Ry iteration # 37 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 2.2 total cpu time spent up to now is 408.0 secs total energy = -430.74737644 Ry Harris-Foulkes estimate = -430.74737485 Ry estimated scf accuracy < 0.00000012 Ry iteration # 38 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 1.9 total cpu time spent up to now is 416.7 secs total energy = -430.74737743 Ry Harris-Foulkes estimate = -430.74737644 Ry estimated scf accuracy < 0.00000002 Ry iteration # 39 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 424.7 secs total energy = -430.74737796 Ry Harris-Foulkes estimate = -430.74737743 Ry estimated scf accuracy < 0.00000001 Ry iteration # 40 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 1.4 total cpu time spent up to now is 433.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7175 PWs) bands (ev): -63.4678 -63.4678 -63.4678 -63.4678 -34.8739 -34.8739 -34.8739 -34.8739 -25.1334 -25.1334 -25.1333 -25.1333 -25.0542 -25.0542 -25.0542 -25.0542 -3.0536 -3.0536 -2.8070 -2.8070 -2.0446 -2.0446 -1.6205 -1.6205 3.8696 3.8696 5.0227 5.0227 6.8493 6.8493 8.4458 8.4458 8.4550 8.4550 8.5583 8.5583 8.6739 8.6739 8.8943 8.8943 9.1675 9.1675 9.5012 9.5012 9.5339 9.5339 9.7213 9.7213 9.7545 9.7545 10.3379 10.3379 13.0390 13.0390 13.1313 13.1313 13.3385 13.3385 13.5953 13.5953 13.7082 13.7082 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 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 0.0813 ( 7216 PWs) bands (ev): -63.4679 -63.4679 -63.4678 -63.4678 -34.8740 -34.8740 -34.8739 -34.8739 -25.1334 -25.1334 -25.1334 -25.1334 -25.0542 -25.0542 -25.0542 -25.0542 -3.0056 -3.0056 -2.8868 -2.8868 -1.9228 -1.9228 -1.7155 -1.7155 4.0874 4.0874 4.6276 4.6276 7.3788 7.3788 8.2483 8.2483 8.4481 8.4481 8.4526 8.4526 8.6847 8.6847 8.7402 8.7402 9.1648 9.1648 9.1911 9.1911 9.7296 9.7296 9.7461 9.7461 10.0056 10.0056 10.2643 10.2643 13.0540 13.0540 13.0957 13.0957 13.4103 13.4103 13.5324 13.5324 13.7240 13.7244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 7189 PWs) bands (ev): -63.4673 -63.4673 -63.4673 -63.4673 -34.8763 -34.8763 -34.8762 -34.8762 -25.1348 -25.1348 -25.1348 -25.1348 -25.0656 -25.0656 -25.0655 -25.0655 -2.8651 -2.8651 -2.6189 -2.6189 -1.9102 -1.9102 -1.4996 -1.4996 4.0873 4.0873 5.2356 5.2356 6.8027 6.8027 8.0376 8.0376 8.0751 8.0751 8.4799 8.4799 8.7011 8.7011 8.7103 8.7103 8.9883 8.9883 9.1295 9.1295 9.4101 9.4101 9.5142 9.5142 9.9077 9.9077 10.1573 10.1573 12.7562 12.7562 12.8283 12.8283 12.8739 12.8739 12.8946 12.8946 13.2896 13.2896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0813 ( 7191 PWs) bands (ev): -63.4673 -63.4673 -63.4673 -63.4673 -34.8763 -34.8763 -34.8763 -34.8763 -25.1348 -25.1348 -25.1348 -25.1348 -25.0656 -25.0656 -25.0655 -25.0655 -2.8176 -2.8176 -2.6994 -2.6994 -1.7907 -1.7907 -1.5904 -1.5904 4.2991 4.2991 4.8317 4.8317 7.3091 7.3091 7.9736 7.9736 8.0800 8.0800 8.2075 8.2075 8.7049 8.7049 8.7148 8.7148 8.9872 8.9872 9.0264 9.0264 9.4433 9.4433 9.4870 9.4870 10.0173 10.0173 10.1248 10.1248 12.7990 12.7990 12.8287 12.8287 12.8722 12.8722 12.8894 12.8894 13.3323 13.3323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 7186 PWs) bands (ev): -63.4661 -63.4661 -63.4661 -63.4661 -34.8822 -34.8822 -34.8822 -34.8822 -25.1422 -25.1422 -25.1421 -25.1421 -25.0905 -25.0905 -25.0905 -25.0905 -2.3273 -2.3273 -2.0864 -2.0864 -1.5279 -1.5279 -1.1605 -1.1605 4.6819 4.6819 5.7781 5.7781 6.5754 6.5754 6.8882 6.8882 6.9856 6.9856 7.5344 7.5344 8.4449 8.4449 8.6053 8.6053 8.6999 8.6999 8.9423 8.9423 9.1365 9.1365 9.3496 9.3496 9.5016 9.5016 9.6264 9.6264 11.7232 11.7232 12.2295 12.2295 12.5234 12.5234 12.5881 12.5881 12.8170 12.8170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0813 ( 7202 PWs) bands (ev): -63.4661 -63.4661 -63.4661 -63.4661 -34.8822 -34.8822 -34.8822 -34.8822 -25.1422 -25.1422 -25.1422 -25.1422 -25.0905 -25.0905 -25.0905 -25.0905 -2.2820 -2.2820 -2.1675 -2.1675 -1.4164 -1.4164 -1.2387 -1.2387 4.8690 4.8690 5.3562 5.3562 6.8310 6.8310 6.9040 6.9040 7.1194 7.1194 7.4542 7.4542 8.4819 8.4819 8.5813 8.5813 8.7108 8.7108 8.8305 8.8305 9.1513 9.1513 9.2193 9.2193 9.5762 9.5762 9.6166 9.6166 11.8757 11.8757 12.1191 12.1191 12.5684 12.5684 12.6545 12.6546 12.8073 12.8073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7202 PWs) bands (ev): -63.4646 -63.4646 -63.4646 -63.4646 -34.8891 -34.8891 -34.8890 -34.8890 -25.1617 -25.1617 -25.1617 -25.1617 -25.1072 -25.1072 -25.1072 -25.1072 -1.5455 -1.5455 -1.3292 -1.3292 -0.9824 -0.9824 -0.6977 -0.6977 5.1131 5.1131 5.4512 5.4512 5.7242 5.7242 6.0098 6.0098 6.2433 6.2433 6.6327 6.6327 7.9615 7.9615 8.1539 8.1539 8.1695 8.1695 8.6636 8.6636 8.9314 8.9314 9.1377 9.1377 9.5930 9.5930 9.7403 9.7403 11.6297 11.6297 12.1263 12.1263 12.1757 12.1757 12.3549 12.3549 12.8407 12.8407 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 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 0.0813 ( 7216 PWs) bands (ev): -63.4646 -63.4646 -63.4646 -63.4646 -34.8891 -34.8891 -34.8891 -34.8891 -25.1617 -25.1617 -25.1617 -25.1617 -25.1073 -25.1073 -25.1072 -25.1072 -1.5066 -1.5066 -1.4058 -1.4058 -0.8891 -0.8891 -0.7541 -0.7541 5.1889 5.1889 5.3571 5.3571 5.7655 5.7655 5.9005 5.9005 6.3847 6.3847 6.5691 6.5691 8.0502 8.0502 8.1374 8.1374 8.2208 8.2208 8.4693 8.4693 9.0201 9.0201 9.1057 9.1057 9.6306 9.6306 9.7035 9.7035 11.7586 11.7586 11.9998 11.9998 12.2125 12.2125 12.3001 12.3001 13.0762 13.0762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 7224 PWs) bands (ev): -63.4637 -63.4637 -63.4637 -63.4637 -34.8935 -34.8935 -34.8935 -34.8935 -25.1805 -25.1805 -25.1804 -25.1804 -25.1120 -25.1120 -25.1120 -25.1120 -0.8231 -0.8231 -0.6754 -0.6754 -0.4994 -0.4994 -0.3422 -0.3422 4.1693 4.1693 4.4126 4.4126 5.2489 5.2489 5.3501 5.3501 6.1507 6.1507 6.8657 6.8657 7.7914 7.7914 7.8914 7.8914 8.0675 8.0675 8.3154 8.3154 9.0056 9.0056 9.2114 9.2114 9.7862 9.7862 9.9954 9.9954 11.9982 11.9982 12.0772 12.0772 12.2494 12.2494 12.4503 12.4503 13.1030 13.1030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0813 ( 7231 PWs) bands (ev): -63.4637 -63.4637 -63.4637 -63.4637 -34.8935 -34.8935 -34.8935 -34.8935 -25.1805 -25.1805 -25.1804 -25.1804 -25.1120 -25.1120 -25.1120 -25.1120 -0.7967 -0.7967 -0.7286 -0.7286 -0.4438 -0.4438 -0.3710 -0.3710 4.2251 4.2251 4.3467 4.3467 5.2556 5.2556 5.2975 5.2975 6.3585 6.3585 6.7078 6.7078 7.8174 7.8174 7.8670 7.8670 8.1078 8.1078 8.2254 8.2254 9.0812 9.0812 9.1778 9.1778 9.8355 9.8355 9.9402 9.9402 12.0416 12.0416 12.0731 12.0731 12.2918 12.2918 12.3945 12.3945 13.3126 13.3126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 7188 PWs) bands (ev): -63.4664 -63.4664 -63.4664 -63.4664 -34.8806 -34.8806 -34.8802 -34.8802 -25.1391 -25.1391 -25.1385 -25.1385 -25.0851 -25.0851 -25.0831 -25.0831 -2.5014 -2.5014 -2.2580 -2.2580 -1.6512 -1.6512 -1.2688 -1.2688 4.4979 4.4979 5.6270 5.6270 6.7004 6.7004 7.2875 7.2875 7.3379 7.3379 7.9598 7.9598 8.3687 8.3687 8.5747 8.5747 8.6950 8.6950 8.9692 8.9692 9.1507 9.1507 9.4052 9.4052 9.7742 9.7742 9.9135 9.9135 11.9219 11.9219 12.3456 12.3456 12.4631 12.4631 12.5774 12.5774 12.7083 12.7083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0813 ( 7173 PWs) bands (ev): -63.4664 -63.4664 -63.4664 -63.4664 -34.8806 -34.8806 -34.8802 -34.8802 -25.1391 -25.1391 -25.1384 -25.1384 -25.0851 -25.0851 -25.0831 -25.0831 -2.4553 -2.4553 -2.3390 -2.3390 -1.5368 -1.5368 -1.3513 -1.3513 4.6954 4.6954 5.2052 5.2052 7.1203 7.1203 7.2866 7.2866 7.3843 7.3843 7.8038 7.8038 8.3287 8.3287 8.5679 8.5679 8.6972 8.6972 8.9599 8.9599 9.0725 9.0725 9.4263 9.4263 9.7624 9.7624 9.8994 9.8994 12.0442 12.0442 12.2440 12.2440 12.5276 12.5276 12.6349 12.6349 12.6731 12.6731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 7203 PWs) bands (ev): -63.4651 -63.4651 -63.4651 -63.4651 -34.8873 -34.8873 -34.8863 -34.8863 -25.1512 -25.1512 -25.1510 -25.1510 -25.1079 -25.1079 -25.1044 -25.1044 -1.8353 -1.8353 -1.6052 -1.6052 -1.1810 -1.1810 -0.8604 -0.8604 5.1675 5.1675 6.0041 6.0041 6.1105 6.1105 6.4090 6.4090 6.4732 6.4732 6.8953 6.8953 7.5483 7.5483 7.9114 7.9114 8.4171 8.4171 8.7743 8.7743 8.8357 8.8357 9.2121 9.2121 9.5526 9.5526 9.8699 9.8699 11.3075 11.3075 11.9388 11.9388 12.2067 12.2067 12.3473 12.3473 12.5756 12.5756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0813 ( 7201 PWs) bands (ev): -63.4651 -63.4651 -63.4651 -63.4651 -34.8873 -34.8873 -34.8863 -34.8863 -25.1512 -25.1512 -25.1510 -25.1510 -25.1079 -25.1079 -25.1044 -25.1044 -1.7938 -1.7938 -1.6844 -1.6844 -1.0792 -1.0792 -0.9259 -0.9259 5.3173 5.3173 5.7063 5.7063 6.1380 6.1380 6.2228 6.2228 6.7998 6.7998 6.9204 6.9204 7.6352 7.6352 7.8354 7.8354 8.4234 8.4234 8.7287 8.7287 8.8353 8.8353 9.1429 9.1429 9.5658 9.5658 9.8623 9.8623 11.4657 11.4657 11.7835 11.7835 12.2292 12.2292 12.3551 12.3551 12.6924 12.6924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 7220 PWs) bands (ev): -63.4639 -63.4639 -63.4639 -63.4639 -34.8932 -34.8932 -34.8917 -34.8917 -25.1720 -25.1720 -25.1693 -25.1693 -25.1175 -25.1175 -25.1152 -25.1152 -1.0476 -1.0476 -0.8616 -0.8616 -0.6407 -0.6407 -0.4272 -0.4272 4.7253 4.7253 4.9498 4.9498 5.6096 5.6096 5.7307 5.7307 6.0842 6.0842 6.8353 6.8353 7.3420 7.3420 7.6464 7.6464 8.1376 8.1376 8.3359 8.3359 8.5537 8.5537 8.7012 8.7012 9.6454 9.6454 10.0157 10.0157 11.5062 11.5062 12.1305 12.1305 12.3498 12.3498 12.4214 12.4214 12.7003 12.7003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0813 ( 7208 PWs) bands (ev): -63.4639 -63.4639 -63.4639 -63.4639 -34.8932 -34.8932 -34.8917 -34.8917 -25.1720 -25.1720 -25.1693 -25.1693 -25.1175 -25.1175 -25.1152 -25.1152 -1.0180 -1.0180 -0.9257 -0.9257 -0.5665 -0.5665 -0.4672 -0.4672 4.7770 4.7770 4.8926 4.8926 5.5939 5.5939 5.6574 5.6574 6.3063 6.3063 6.6479 6.6479 7.4658 7.4658 7.6195 7.6195 8.1516 8.1516 8.2734 8.2734 8.5792 8.5792 8.6633 8.6633 9.6527 9.6527 10.0066 10.0066 11.6227 11.6227 11.9603 11.9603 12.3463 12.3463 12.3808 12.3808 12.9630 12.9630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 7210 PWs) bands (ev): -63.4634 -63.4634 -63.4634 -63.4634 -34.8955 -34.8955 -34.8938 -34.8938 -25.1820 -25.1820 -25.1780 -25.1780 -25.1196 -25.1196 -25.1179 -25.1179 -0.6200 -0.6200 -0.4937 -0.4937 -0.3549 -0.3549 -0.2448 -0.2448 4.1596 4.1596 4.3937 4.3937 5.1888 5.1888 5.2693 5.2693 6.3023 6.3023 6.9110 6.9110 7.4435 7.4435 7.5265 7.5265 8.0987 8.0987 8.1173 8.1173 8.5511 8.5511 8.6161 8.6161 9.6406 9.6406 10.1278 10.1278 11.9815 11.9815 12.2123 12.2123 12.2401 12.2401 12.6924 12.6924 12.9242 12.9242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0813 ( 7229 PWs) bands (ev): -63.4634 -63.4634 -63.4634 -63.4634 -34.8955 -34.8955 -34.8939 -34.8939 -25.1821 -25.1821 -25.1780 -25.1780 -25.1196 -25.1196 -25.1179 -25.1179 -0.6042 -0.6042 -0.5281 -0.5281 -0.3161 -0.3161 -0.2648 -0.2648 4.2092 4.2092 4.3365 4.3365 5.1823 5.1823 5.2507 5.2507 6.4594 6.4594 6.7537 6.7537 7.4775 7.4775 7.5713 7.5713 8.0850 8.0850 8.0911 8.0911 8.5235 8.5235 8.6014 8.6014 9.6894 9.6894 10.0945 10.0945 12.0069 12.0069 12.1908 12.1908 12.2881 12.2881 12.6562 12.6562 13.0933 13.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 7230 PWs) bands (ev): -63.4640 -63.4640 -63.4640 -63.4640 -34.8931 -34.8931 -34.8910 -34.8910 -25.1642 -25.1642 -25.1607 -25.1607 -25.1243 -25.1243 -25.1208 -25.1208 -1.1411 -1.1411 -0.9405 -0.9405 -0.6977 -0.6977 -0.4619 -0.4619 5.2707 5.2707 5.3154 5.3154 5.9086 5.9086 6.0561 6.0561 6.2658 6.2658 6.7493 6.7493 6.7844 6.7844 7.3695 7.3695 7.5803 7.5803 7.7773 7.7773 8.6274 8.6274 8.8083 8.8083 9.6382 9.6382 10.0375 10.0375 11.1903 11.1903 12.1166 12.1166 12.1294 12.1294 12.3817 12.3817 12.4677 12.4677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0813 ( 7210 PWs) bands (ev): -63.4640 -63.4640 -63.4640 -63.4640 -34.8931 -34.8931 -34.8910 -34.8910 -25.1642 -25.1642 -25.1607 -25.1607 -25.1242 -25.1242 -25.1208 -25.1208 -1.1108 -1.1108 -1.0074 -1.0074 -0.6167 -0.6167 -0.5066 -0.5066 5.2983 5.2983 5.3228 5.3228 5.8709 5.8709 5.9903 5.9903 6.3475 6.3475 6.5091 6.5091 7.0957 7.0957 7.3586 7.3586 7.5873 7.5873 7.7574 7.7574 8.5722 8.5722 8.7635 8.7635 9.6433 9.6433 10.0204 10.0204 11.3541 11.3541 11.8012 11.8012 12.3419 12.3419 12.4011 12.4011 12.5241 12.5241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 7245 PWs) bands (ev): -63.4633 -63.4633 -63.4633 -63.4633 -34.8969 -34.8969 -34.8941 -34.8941 -25.1751 -25.1751 -25.1664 -25.1664 -25.1326 -25.1326 -25.1320 -25.1320 -0.5412 -0.5412 -0.3956 -0.3956 -0.2840 -0.2840 -0.1700 -0.1700 4.6860 4.6860 4.8789 4.8789 5.3134 5.3134 5.5376 5.5376 6.4583 6.4583 6.6870 6.6870 6.8025 6.8025 7.0519 7.0519 7.1077 7.1077 7.4036 7.4036 8.2778 8.2778 8.4674 8.4674 9.7562 9.7562 10.2245 10.2245 11.6299 11.6299 11.9556 11.9556 12.0588 12.0588 12.4254 12.4254 12.8902 12.8902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0813 ( 7237 PWs) bands (ev): -63.4633 -63.4633 -63.4633 -63.4633 -34.8968 -34.8968 -34.8941 -34.8941 -25.1751 -25.1751 -25.1664 -25.1664 -25.1326 -25.1326 -25.1320 -25.1320 -0.5312 -0.5312 -0.4258 -0.4258 -0.2433 -0.2433 -0.1906 -0.1906 4.7110 4.7110 4.8584 4.8584 5.3168 5.3168 5.5159 5.5159 6.4719 6.4719 6.6076 6.6076 6.8410 6.8410 6.9416 6.9416 7.3007 7.3007 7.4790 7.4790 8.2457 8.2457 8.3443 8.3443 9.7837 9.7837 10.1879 10.1879 11.7300 11.7300 11.9047 11.9047 12.2037 12.2037 12.4168 12.4168 12.7294 12.7294 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 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 ( 7212 PWs) bands (ev): -63.4630 -63.4630 -63.4630 -63.4630 -34.8982 -34.8982 -34.8949 -34.8949 -25.1737 -25.1737 -25.1558 -25.1558 -25.1480 -25.1480 -25.1412 -25.1412 -0.3207 -0.3207 -0.1944 -0.1944 -0.0992 -0.0992 -0.0875 -0.0875 4.9213 4.9213 5.1793 5.1793 5.2471 5.2471 5.5453 5.5453 5.8520 5.8520 6.1375 6.1375 6.4810 6.4810 6.9613 6.9613 7.0109 7.0109 7.0532 7.0532 8.2115 8.2115 8.3332 8.3332 9.9961 9.9961 10.5396 10.5396 11.3874 11.3874 11.5545 11.5545 11.7695 11.7695 12.6641 12.6641 12.7976 12.7977 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 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 0.0813 ( 7230 PWs) bands (ev): -63.4630 -63.4630 -63.4630 -63.4630 -34.8983 -34.8983 -34.8950 -34.8950 -25.1737 -25.1737 -25.1558 -25.1558 -25.1481 -25.1481 -25.1412 -25.1412 -0.3207 -0.3207 -0.1943 -0.1943 -0.0993 -0.0993 -0.0876 -0.0876 4.9292 4.9292 5.1957 5.1957 5.2533 5.2533 5.4936 5.4936 5.9291 5.9291 6.0975 6.0975 6.3814 6.3814 6.7343 6.7343 7.1746 7.1746 7.3672 7.3672 8.1273 8.1273 8.2216 8.2216 10.0078 10.0078 10.4795 10.4795 11.4497 11.4497 11.5525 11.5525 11.9437 11.9437 12.3987 12.3987 12.8876 12.8876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8850 ev ! total energy = -430.74737859 Ry Harris-Foulkes estimate = -430.74737796 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.92054774 Ry hartree contribution = 111.79736169 Ry xc contribution = -146.97730604 Ry ewald contribution = -211.64688650 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 40 iterations Writing output data file Te2W.save init_run : 7.93s CPU 19.00s WALL ( 1 calls) electrons : 386.60s CPU 391.02s WALL ( 1 calls) Called by init_run: wfcinit : 3.50s CPU 4.54s WALL ( 1 calls) potinit : 0.63s CPU 1.78s WALL ( 1 calls) Called by electrons: c_bands : 306.30s CPU 308.57s WALL ( 41 calls) sum_band : 57.48s CPU 58.05s WALL ( 41 calls) v_of_rho : 0.92s CPU 1.46s WALL ( 41 calls) v_h : 0.05s CPU 0.05s WALL ( 41 calls) v_xc : 0.87s CPU 1.07s WALL ( 41 calls) newd : 21.93s CPU 22.07s WALL ( 41 calls) mix_rho : 0.60s CPU 1.50s WALL ( 41 calls) Called by c_bands: init_us_2 : 0.97s CPU 1.38s WALL ( 1992 calls) cegterg : 284.02s CPU 286.04s WALL ( 984 calls) Called by sum_band: sum_band:bec : 6.93s CPU 7.19s WALL ( 984 calls) addusdens : 8.14s CPU 8.14s WALL ( 41 calls) Called by *egterg: h_psi : 162.76s CPU 165.39s WALL ( 2936 calls) s_psi : 26.71s CPU 26.75s WALL ( 2936 calls) g_psi : 0.34s CPU 0.35s WALL ( 1928 calls) cdiaghg : 44.31s CPU 43.95s WALL ( 2888 calls) cegterg:over : 21.77s CPU 21.34s WALL ( 1928 calls) cegterg:upda : 4.85s CPU 5.51s WALL ( 1928 calls) cegterg:last : 3.15s CPU 3.48s WALL ( 984 calls) Called by h_psi: h_psi:vloc : 113.70s CPU 115.20s WALL ( 2936 calls) h_psi:vnl : 48.79s CPU 49.73s WALL ( 2936 calls) add_vuspsi : 20.13s CPU 21.04s WALL ( 2936 calls) General routines calbec : 40.84s CPU 40.63s WALL ( 3920 calls) fft : 1.49s CPU 2.41s WALL ( 1265 calls) ffts : 0.12s CPU 0.29s WALL ( 328 calls) fftw : 130.23s CPU 130.85s WALL ( 684244 calls) interpolate : 0.45s CPU 0.64s WALL ( 328 calls) Parallel routines fft_scatter : 97.82s CPU 97.15s WALL ( 685837 calls) PWSCF : 6m43.89s CPU 7m23.47s WALL This run was terminated on: 17:12:43 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=