Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:30 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Fe.rel-pbe-n-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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 13 2794 2794 403 Max 51 51 14 2802 2802 412 Sum 1801 1801 499 100763 100763 14775 bravais-lattice index = 14 lattice parameter (alat) = 9.0423 a.u. unit-cell volume = 1043.5901 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.042339 celldm(2)= 1.000000 celldm(3)= 1.629885 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 1.629885 ) 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 0.613540 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8149425 ) 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 ) ( 0.8149425 ) 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 ) ( -0.8149425 ) 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 ) ( -0.8149425 ) 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 ) ( 0.8149425 ) 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 ) ( 0.8149425 ) 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 ) ( 0.8149425 ) 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 ) ( -0.8149425 ) 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 ) ( 0.8149425 ) 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 ) ( 0.8149425 ) 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 ) ( -0.8149425 ) 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 ) ( -0.8149425 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2045134), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2045134), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2045134), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2045134), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2045134), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2045134), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2045134), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 100763 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 718, 134) NL pseudopotentials 2.23 Mb ( 359, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2802) G-vector shells 0.01 Mb ( 1356) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.87 Mb ( 718, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 111.54797, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 25.4 secs total energy = -949.93736013 Ry Harris-Foulkes estimate = -951.88342748 Ry estimated scf accuracy < 2.53029185 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 6.8 total cpu time spent up to now is 46.4 secs total energy = -943.38071654 Ry Harris-Foulkes estimate = -957.07147979 Ry estimated scf accuracy < 113.12090520 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.6 total cpu time spent up to now is 65.6 secs total energy = -949.92516684 Ry Harris-Foulkes estimate = -953.33028436 Ry estimated scf accuracy < 24.49110626 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 4.9 total cpu time spent up to now is 78.7 secs total energy = -951.01308059 Ry Harris-Foulkes estimate = -952.60174095 Ry estimated scf accuracy < 14.66800539 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 2.4 total cpu time spent up to now is 88.0 secs total energy = -951.50906881 Ry Harris-Foulkes estimate = -951.55660396 Ry estimated scf accuracy < 0.44942578 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 6.0 total cpu time spent up to now is 100.4 secs total energy = -951.58967439 Ry Harris-Foulkes estimate = -951.60013743 Ry estimated scf accuracy < 0.18857400 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 4.2 total cpu time spent up to now is 110.5 secs total energy = -951.59576865 Ry Harris-Foulkes estimate = -951.60016891 Ry estimated scf accuracy < 0.03219085 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 7.3 total cpu time spent up to now is 128.0 secs total energy = -951.60989481 Ry Harris-Foulkes estimate = -951.61032136 Ry estimated scf accuracy < 0.00173556 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.55E-06, avg # of iterations = 6.2 total cpu time spent up to now is 141.7 secs total energy = -951.61008713 Ry Harris-Foulkes estimate = -951.61018312 Ry estimated scf accuracy < 0.00077520 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 2.1 total cpu time spent up to now is 150.5 secs total energy = -951.61011017 Ry Harris-Foulkes estimate = -951.61014240 Ry estimated scf accuracy < 0.00028694 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 3.2 total cpu time spent up to now is 159.9 secs total energy = -951.61013204 Ry Harris-Foulkes estimate = -951.61013301 Ry estimated scf accuracy < 0.00001849 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 5.4 total cpu time spent up to now is 177.7 secs total energy = -951.61014607 Ry Harris-Foulkes estimate = -951.61014820 Ry estimated scf accuracy < 0.00000713 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 2.2 total cpu time spent up to now is 187.5 secs total energy = -951.61014678 Ry Harris-Foulkes estimate = -951.61014698 Ry estimated scf accuracy < 0.00000374 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 1.0 total cpu time spent up to now is 195.8 secs total energy = -951.61014682 Ry Harris-Foulkes estimate = -951.61014690 Ry estimated scf accuracy < 0.00000112 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-10, avg # of iterations = 2.1 total cpu time spent up to now is 204.5 secs total energy = -951.61014685 Ry Harris-Foulkes estimate = -951.61014687 Ry estimated scf accuracy < 0.00000019 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 5.1 total cpu time spent up to now is 220.6 secs total energy = -951.61014697 Ry Harris-Foulkes estimate = -951.61014696 Ry estimated scf accuracy < 0.00000026 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 228.9 secs total energy = -951.61014698 Ry Harris-Foulkes estimate = -951.61014698 Ry estimated scf accuracy < 0.00000041 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 237.1 secs total energy = -951.61014698 Ry Harris-Foulkes estimate = -951.61014698 Ry estimated scf accuracy < 0.00000046 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 245.4 secs total energy = -951.61014699 Ry Harris-Foulkes estimate = -951.61014698 Ry estimated scf accuracy < 0.00000053 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 253.6 secs total energy = -951.61014699 Ry Harris-Foulkes estimate = -951.61014699 Ry estimated scf accuracy < 0.00000059 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 261.9 secs total energy = -951.61014699 Ry Harris-Foulkes estimate = -951.61014699 Ry estimated scf accuracy < 0.00000060 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 270.1 secs total energy = -951.61014699 Ry Harris-Foulkes estimate = -951.61014699 Ry estimated scf accuracy < 0.00000062 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 278.4 secs total energy = -951.61014703 Ry Harris-Foulkes estimate = -951.61014699 Ry estimated scf accuracy < 0.00000060 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.7 total cpu time spent up to now is 287.5 secs total energy = -951.61014686 Ry Harris-Foulkes estimate = -951.61014704 Ry estimated scf accuracy < 0.00000130 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 4.4 total cpu time spent up to now is 298.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12527 PWs) bands (ev): -43.1423 -43.1423 -43.1172 -43.1172 -43.0924 -43.0924 -43.0674 -43.0674 -19.8649 -19.8649 -19.8210 -19.8210 -19.7693 -19.7693 -19.6997 -19.6997 -19.2312 -19.2312 -19.2165 -19.2165 -19.1934 -19.1934 -19.1514 -19.1514 -19.0918 -19.0918 -19.0441 -19.0441 -19.0339 -19.0339 -19.0205 -19.0205 6.1735 6.1735 8.1934 8.1934 9.0402 9.0402 9.5661 9.5661 10.0759 10.0759 10.1251 10.1251 10.3065 10.3065 10.3194 10.3194 10.5227 10.5227 10.5441 10.5441 10.7516 10.7516 10.8625 10.8625 10.9930 10.9930 11.0079 11.0079 11.4248 11.4248 11.4451 11.4451 11.5885 11.5885 11.6140 11.6140 11.7102 11.7102 11.9226 11.9226 11.9250 11.9250 11.9387 11.9387 11.9440 11.9440 12.4409 12.4409 12.4448 12.4448 12.5595 12.5595 13.0788 13.0788 13.0876 13.0876 13.1901 13.1901 13.1926 13.1926 13.5039 13.5039 13.5168 13.5168 13.5618 13.5618 13.5784 13.5784 13.5927 13.5927 13.6016 13.6016 13.6784 13.6784 13.7006 13.7006 13.7851 13.7851 13.8149 13.8149 13.8571 13.8571 13.9036 13.9036 13.9527 13.9527 13.9559 13.9559 14.0071 14.0071 14.2593 14.2593 14.2789 14.2789 14.4647 14.4647 14.6768 14.6768 14.7118 14.7118 15.0219 15.0221 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 0.9915 0.9915 0.9290 0.9290 0.3714 0.3714 0.0189 0.0189 0.0005 0.0005 0.0004 0.0004 0.0000 0.0000 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 0.2045 ( 12594 PWs) bands (ev): -43.1378 -43.1378 -43.1264 -43.1264 -43.0833 -43.0833 -43.0718 -43.0718 -19.8577 -19.8577 -19.8380 -19.8380 -19.7462 -19.7462 -19.7137 -19.7137 -19.2155 -19.2155 -19.2113 -19.2113 -19.1998 -19.1998 -19.1785 -19.1785 -19.0699 -19.0699 -19.0439 -19.0439 -19.0376 -19.0376 -19.0259 -19.0259 6.4794 6.4794 7.3247 7.3247 9.5443 9.5443 9.5673 9.5673 10.0356 10.0356 10.3585 10.3585 10.3731 10.3731 10.4304 10.4304 10.4686 10.4686 10.4841 10.4841 10.5964 10.5964 10.9508 10.9508 11.0950 11.0950 11.1132 11.1132 11.3260 11.3260 11.3529 11.3529 11.5635 11.5635 11.5703 11.5703 11.6975 11.6975 11.7037 11.7037 12.0124 12.0124 12.2763 12.2763 12.2786 12.2786 12.5939 12.5939 12.5959 12.5959 12.6738 12.6738 12.8188 12.8188 12.8378 12.8378 12.9518 12.9518 12.9846 12.9846 13.0297 13.0297 13.1641 13.1641 13.5708 13.5708 13.6369 13.6369 13.6426 13.6426 13.6789 13.6789 13.7317 13.7317 13.7702 13.7702 13.7791 13.7791 13.7866 13.7866 13.8086 13.8086 13.8361 13.8361 14.0442 14.0442 14.0697 14.0697 14.2943 14.2943 14.4254 14.4254 14.4310 14.4310 14.7380 14.7380 14.7479 14.7479 14.9468 14.9468 14.9551 14.9551 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 0.9998 0.9998 0.9972 0.9972 0.9945 0.9945 0.9906 0.9906 0.9542 0.9542 0.7334 0.7334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 12616 PWs) bands (ev): -43.1393 -43.1393 -43.1142 -43.1142 -43.0953 -43.0953 -43.0704 -43.0704 -19.8601 -19.8601 -19.8164 -19.8164 -19.7756 -19.7756 -19.7097 -19.7097 -19.2312 -19.2312 -19.2110 -19.2110 -19.1963 -19.1963 -19.1391 -19.1391 -19.0989 -19.0989 -19.0463 -19.0463 -19.0330 -19.0330 -19.0218 -19.0218 6.4475 6.4475 8.4023 8.4023 9.2167 9.2167 9.6845 9.6845 10.1190 10.1190 10.1344 10.1344 10.2721 10.2721 10.3712 10.3712 10.4579 10.4579 10.7033 10.7033 10.7313 10.7313 10.9800 10.9800 11.0159 11.0159 11.0611 11.0611 11.3710 11.3710 11.4955 11.4955 11.5899 11.5899 11.7046 11.7046 11.8417 11.8417 11.8674 11.8674 11.9140 11.9140 11.9484 11.9484 11.9914 11.9914 12.2839 12.2839 12.3207 12.3207 12.3682 12.3682 12.7156 12.7156 12.8592 12.8592 12.8838 12.8838 12.9423 12.9423 13.1617 13.1617 13.1723 13.1723 13.3862 13.3862 13.4732 13.4732 13.5438 13.5438 13.6109 13.6109 13.6574 13.6574 13.7190 13.7190 13.7838 13.7838 13.9048 13.9048 13.9255 13.9255 13.9917 13.9917 14.0256 14.0256 14.0781 14.0781 14.2181 14.2181 14.3613 14.3613 14.4272 14.4272 14.5644 14.5644 14.6283 14.6283 14.6618 14.6618 15.0310 15.0310 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 0.9999 0.9999 0.9923 0.9923 0.0174 0.0174 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2045 ( 12590 PWs) bands (ev): -43.1350 -43.1350 -43.1239 -43.1239 -43.0857 -43.0857 -43.0746 -43.0746 -19.8531 -19.8531 -19.8339 -19.8339 -19.7527 -19.7527 -19.7224 -19.7224 -19.2235 -19.2235 -19.2097 -19.2097 -19.1939 -19.1939 -19.1646 -19.1646 -19.0759 -19.0759 -19.0500 -19.0500 -19.0344 -19.0344 -19.0252 -19.0252 6.7457 6.7457 7.5665 7.5665 9.6781 9.6781 9.6956 9.6956 10.0610 10.0610 10.2478 10.2478 10.3693 10.3693 10.4466 10.4466 10.5806 10.5806 10.6118 10.6118 10.6578 10.6578 10.9540 10.9540 11.0773 11.0773 11.1735 11.1735 11.3139 11.3139 11.4180 11.4180 11.5402 11.5402 11.6283 11.6283 11.6665 11.6665 11.7421 11.7421 12.0045 12.0045 12.2813 12.2813 12.2891 12.2891 12.4216 12.4216 12.4788 12.4788 12.4884 12.4884 12.6456 12.6456 12.7313 12.7313 12.7699 12.7699 12.8480 12.8480 12.9787 12.9787 13.0834 13.0834 13.3215 13.3215 13.4223 13.4223 13.4877 13.4877 13.5206 13.5206 13.5941 13.5941 13.6804 13.6804 13.7501 13.7501 13.8136 13.8136 13.8979 13.8979 13.9870 13.9870 14.0246 14.0246 14.2426 14.2426 14.2914 14.2914 14.3669 14.3669 14.4423 14.4423 14.5768 14.5768 14.7914 14.7914 14.9468 14.9468 14.9788 14.9788 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 0.9993 0.9993 0.9350 0.9350 0.0285 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 12574 PWs) bands (ev): -43.1316 -43.1316 -43.1067 -43.1067 -43.1029 -43.1029 -43.0780 -43.0780 -19.8475 -19.8475 -19.8050 -19.8050 -19.7895 -19.7895 -19.7329 -19.7329 -19.2360 -19.2360 -19.2043 -19.2043 -19.1848 -19.1848 -19.1230 -19.1230 -19.1092 -19.1092 -19.0535 -19.0535 -19.0367 -19.0367 -19.0193 -19.0193 7.2181 7.2181 8.9215 8.9215 9.6089 9.6089 9.6620 9.6620 9.9770 9.9770 10.1709 10.1709 10.2177 10.2177 10.5371 10.5371 10.5848 10.5848 10.6454 10.6454 11.1230 11.1230 11.1423 11.1423 11.2112 11.2112 11.2205 11.2205 11.2728 11.2728 11.5217 11.5217 11.6365 11.6365 11.7145 11.7145 11.8511 11.8511 11.9200 11.9200 11.9637 11.9637 11.9929 11.9929 12.0238 12.0238 12.0967 12.0967 12.1182 12.1182 12.1467 12.1467 12.1576 12.1576 12.3693 12.3693 12.4040 12.4040 12.5213 12.5213 12.5899 12.5899 12.7367 12.7367 12.7546 12.7546 13.0123 13.0123 13.3255 13.3255 13.6693 13.6693 13.7588 13.7588 13.8079 13.8079 13.8412 13.8412 13.8807 13.8807 13.8930 13.8930 13.9879 13.9879 14.1288 14.1288 14.3120 14.3120 14.3982 14.3982 14.4186 14.4186 14.4922 14.4922 14.5285 14.5285 14.6047 14.6047 14.7482 14.7482 14.7910 14.7910 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 0.9988 0.9988 0.9564 0.9564 0.6549 0.6549 0.0944 0.0944 0.0405 0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2045 ( 12631 PWs) bands (ev): -43.1280 -43.1280 -43.1183 -43.1183 -43.0913 -43.0913 -43.0816 -43.0816 -19.8413 -19.8413 -19.8243 -19.8243 -19.7668 -19.7668 -19.7426 -19.7426 -19.2307 -19.2307 -19.2159 -19.2159 -19.1710 -19.1710 -19.1437 -19.1437 -19.0885 -19.0885 -19.0628 -19.0628 -19.0318 -19.0318 -19.0223 -19.0223 7.4903 7.4903 8.2258 8.2258 9.6175 9.6175 9.8231 9.8231 10.1754 10.1754 10.2224 10.2224 10.3288 10.3288 10.4733 10.4733 10.6520 10.6520 10.7628 10.7628 10.9203 10.9203 10.9351 10.9351 11.3005 11.3005 11.3662 11.3662 11.3837 11.3837 11.4708 11.4708 11.5853 11.5853 11.6338 11.6338 11.7922 11.7922 11.8025 11.8025 11.8546 11.8546 11.9316 11.9316 12.0764 12.0764 12.1479 12.1479 12.1616 12.1616 12.2233 12.2233 12.3307 12.3307 12.4533 12.4533 12.5050 12.5050 12.6155 12.6155 12.6456 12.6456 12.7060 12.7060 12.9028 12.9028 13.1452 13.1452 13.3207 13.3207 13.4243 13.4243 13.4990 13.4990 13.6011 13.6011 13.6428 13.6428 13.6833 13.6833 13.9605 13.9605 14.0524 14.0524 14.1007 14.1007 14.3296 14.3296 14.3625 14.3625 14.4333 14.4333 14.4554 14.4554 14.5938 14.5938 14.7056 14.7056 14.8879 14.8879 14.9459 14.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12578 PWs) bands (ev): -43.1255 -43.1255 -43.1089 -43.1089 -43.1006 -43.1006 -43.0841 -43.0841 -19.8373 -19.8373 -19.8068 -19.8068 -19.7881 -19.7881 -19.7493 -19.7493 -19.2392 -19.2392 -19.2019 -19.2019 -19.1735 -19.1735 -19.1261 -19.1261 -19.1057 -19.1057 -19.0562 -19.0562 -19.0418 -19.0418 -19.0169 -19.0169 8.0992 8.0992 8.6523 8.6523 9.5704 9.5704 9.7534 9.7534 9.9693 9.9693 10.2199 10.2199 10.3996 10.3996 10.4672 10.4672 10.6462 10.6462 10.8245 10.8245 11.1440 11.1440 11.2037 11.2037 11.3496 11.3496 11.4340 11.4340 11.5297 11.5297 11.5710 11.5710 11.5986 11.5986 11.6696 11.6696 11.7892 11.7892 11.8679 11.8679 11.9317 11.9317 11.9677 11.9677 11.9858 11.9858 12.0092 12.0092 12.0244 12.0244 12.0635 12.0635 12.1366 12.1366 12.1487 12.1487 12.1530 12.1530 12.1890 12.1890 12.3485 12.3485 12.3624 12.3624 12.4064 12.4064 12.6971 12.6971 13.3841 13.3841 13.7111 13.7111 13.7459 13.7459 13.8020 13.8020 13.8542 13.8542 13.9192 13.9192 13.9480 13.9480 13.9752 13.9752 13.9773 13.9773 14.3070 14.3070 14.3275 14.3275 14.5673 14.5673 14.5704 14.5704 14.7369 14.7369 14.7597 14.7597 14.7818 14.7818 14.7934 14.7934 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 0.9995 0.9995 0.9713 0.9713 0.4219 0.4219 0.0061 0.0061 0.0007 0.0007 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2045 ( 12638 PWs) bands (ev): -43.1228 -43.1228 -43.1157 -43.1157 -43.0938 -43.0938 -43.0867 -43.0867 -19.8324 -19.8324 -19.8193 -19.8193 -19.7734 -19.7734 -19.7563 -19.7563 -19.2339 -19.2339 -19.2174 -19.2174 -19.1576 -19.1576 -19.1336 -19.1336 -19.0965 -19.0965 -19.0707 -19.0707 -19.0316 -19.0316 -19.0204 -19.0204 8.3181 8.3181 8.7565 8.7565 9.0834 9.0834 9.4330 9.4330 10.2387 10.2387 10.3373 10.3373 10.3702 10.3702 10.4635 10.4635 10.7867 10.7867 10.8697 10.8697 11.0622 11.0622 11.1305 11.1305 11.3344 11.3344 11.4888 11.4888 11.5136 11.5136 11.5888 11.5888 11.6222 11.6222 11.6405 11.6405 11.7048 11.7048 11.7319 11.7319 11.8837 11.8837 11.9435 11.9435 11.9500 11.9500 11.9704 11.9704 12.0271 12.0271 12.0612 12.0612 12.0874 12.0874 12.1090 12.1090 12.2768 12.2768 12.2893 12.2893 12.4414 12.4414 12.4552 12.4552 12.8141 12.8141 13.0054 13.0054 13.3718 13.3718 13.4421 13.4421 13.5184 13.5184 13.6204 13.6204 13.6592 13.6592 13.7201 13.7201 13.9209 13.9209 13.9358 13.9358 14.2267 14.2267 14.2892 14.2892 14.4168 14.4168 14.4315 14.4315 14.5289 14.5289 14.5701 14.5701 14.6078 14.6078 14.9655 14.9655 15.0157 15.0157 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 0.9999 0.9999 0.0054 0.0054 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 12605 PWs) bands (ev): -43.1338 -43.1338 -43.1089 -43.1089 -43.1007 -43.1007 -43.0758 -43.0758 -19.8512 -19.8512 -19.8081 -19.8081 -19.7859 -19.7859 -19.7264 -19.7264 -19.2360 -19.2360 -19.2032 -19.2032 -19.1896 -19.1896 -19.1268 -19.1268 -19.1059 -19.1059 -19.0532 -19.0532 -19.0358 -19.0358 -19.0189 -19.0189 6.9713 6.9713 8.7839 8.7839 9.5269 9.5269 9.8027 9.8027 10.0954 10.0954 10.1059 10.1059 10.1805 10.1805 10.4261 10.4261 10.5801 10.5801 10.6083 10.6083 10.9394 10.9394 11.0837 11.0837 11.1811 11.1811 11.2113 11.2113 11.2950 11.2950 11.5316 11.5316 11.5501 11.5501 11.7557 11.7557 11.8600 11.8600 11.9258 11.9258 11.9733 11.9733 12.0239 12.0239 12.0449 12.0449 12.0699 12.0699 12.1221 12.1221 12.2088 12.2088 12.3037 12.3037 12.3952 12.3952 12.5377 12.5377 12.6700 12.6700 12.7988 12.7988 12.9612 12.9612 12.9763 12.9763 13.0772 13.0772 13.3852 13.3852 13.5285 13.5285 13.6125 13.6125 13.7709 13.7709 13.8139 13.8139 13.8900 13.8900 13.9278 13.9278 14.0318 14.0318 14.1934 14.1934 14.2397 14.2397 14.3212 14.3212 14.3388 14.3388 14.5577 14.5577 14.5848 14.5848 14.6966 14.6966 14.8280 14.8280 14.9576 14.9576 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 0.9970 0.9970 0.9336 0.9336 0.0497 0.0497 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.2045 ( 12614 PWs) bands (ev): -43.1300 -43.1300 -43.1197 -43.1197 -43.0898 -43.0898 -43.0796 -43.0796 -19.8448 -19.8448 -19.8269 -19.8269 -19.7631 -19.7631 -19.7370 -19.7370 -19.2340 -19.2340 -19.2050 -19.2050 -19.1840 -19.1840 -19.1460 -19.1460 -19.0862 -19.0862 -19.0557 -19.0557 -19.0394 -19.0394 -19.0191 -19.0191 7.2529 7.2529 8.0209 8.0209 9.8127 9.8127 9.9013 9.9013 10.0654 10.0654 10.1424 10.1424 10.2668 10.2668 10.5415 10.5415 10.6478 10.6478 10.7162 10.7162 10.8116 10.8116 10.9450 10.9450 11.1964 11.1964 11.2766 11.2766 11.3251 11.3251 11.5357 11.5357 11.5569 11.5569 11.6116 11.6116 11.7381 11.7381 11.7723 11.7723 11.9299 11.9299 12.0309 12.0309 12.1803 12.1803 12.2026 12.2026 12.2632 12.2632 12.3013 12.3013 12.4511 12.4511 12.5256 12.5256 12.5683 12.5683 12.6384 12.6384 12.8152 12.8152 12.8895 12.8895 13.0151 13.0151 13.1426 13.1426 13.3221 13.3221 13.4204 13.4204 13.4863 13.4863 13.5968 13.5968 13.6512 13.6512 13.6868 13.6868 13.8673 13.8673 13.9903 13.9903 14.1853 14.1853 14.3206 14.3206 14.3543 14.3543 14.4072 14.4072 14.4749 14.4749 14.6209 14.6209 14.7943 14.7943 14.9665 14.9665 14.9813 14.9813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2177 0.2177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 12613 PWs) bands (ev): -43.1255 -43.1255 -43.1089 -43.1089 -43.1006 -43.1006 -43.0841 -43.0841 -19.8373 -19.8373 -19.8078 -19.8078 -19.7872 -19.7872 -19.7491 -19.7491 -19.2431 -19.2431 -19.1953 -19.1953 -19.1765 -19.1765 -19.1233 -19.1233 -19.1060 -19.1060 -19.0585 -19.0585 -19.0455 -19.0455 -19.0131 -19.0131 7.8933 7.8933 9.1109 9.1109 9.5022 9.5022 9.9084 9.9084 9.9280 9.9280 10.1923 10.1923 10.2314 10.2314 10.4201 10.4201 10.4855 10.4855 10.7617 10.7617 11.1962 11.1962 11.2595 11.2595 11.3436 11.3436 11.3822 11.3822 11.4727 11.4727 11.4924 11.4924 11.5332 11.5332 11.5873 11.5873 11.8024 11.8024 11.8391 11.8391 11.8512 11.8512 11.9598 11.9598 12.0154 12.0154 12.0384 12.0384 12.0789 12.0789 12.1008 12.1008 12.1193 12.1193 12.1977 12.1977 12.2288 12.2288 12.3540 12.3540 12.4471 12.4471 12.4637 12.4637 12.6260 12.6260 12.7455 12.7455 13.3038 13.3038 13.4738 13.4738 13.5957 13.5957 13.6622 13.6622 13.7515 13.7515 13.8427 13.8427 14.0777 14.0777 14.0953 14.0953 14.1400 14.1400 14.2901 14.2901 14.3861 14.3861 14.4235 14.4235 14.4938 14.4938 14.6857 14.6857 14.8436 14.8436 14.8758 14.8758 14.9631 14.9631 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 0.9993 0.9993 0.6287 0.6287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2045 ( 12623 PWs) bands (ev): -43.1228 -43.1228 -43.1157 -43.1157 -43.0938 -43.0938 -43.0867 -43.0867 -19.8326 -19.8326 -19.8194 -19.8194 -19.7736 -19.7736 -19.7557 -19.7557 -19.2431 -19.2431 -19.2011 -19.2011 -19.1706 -19.1706 -19.1242 -19.1242 -19.1006 -19.1006 -19.0637 -19.0637 -19.0459 -19.0459 -19.0124 -19.0124 8.1344 8.1344 8.7653 8.7653 9.3690 9.3690 9.7132 9.7132 10.1237 10.1237 10.2234 10.2234 10.3435 10.3435 10.4027 10.4027 10.7130 10.7130 10.8481 10.8481 11.0640 11.0640 11.0854 11.0854 11.3945 11.3945 11.4260 11.4260 11.4851 11.4851 11.5108 11.5108 11.5642 11.5642 11.6270 11.6270 11.6516 11.6516 11.7321 11.7321 11.8051 11.8051 11.8649 11.8649 11.9360 11.9360 11.9703 11.9703 12.0336 12.0336 12.1026 12.1026 12.1578 12.1578 12.2022 12.2022 12.3512 12.3512 12.4682 12.4682 12.6003 12.6003 12.6313 12.6313 12.8553 12.8553 12.9699 12.9699 13.2562 13.2562 13.3187 13.3187 13.3735 13.3735 13.5612 13.5612 13.6947 13.6947 13.7373 13.7373 13.8167 13.8167 13.9096 13.9096 14.3073 14.3073 14.3355 14.3355 14.3971 14.3971 14.4337 14.4337 14.5638 14.5638 14.7266 14.7266 14.8027 14.8027 14.8927 14.8927 14.9836 14.9836 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 0.9997 0.9997 0.9199 0.9199 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12645 PWs) bands (ev): -43.1172 -43.1172 -43.1172 -43.1172 -43.0923 -43.0923 -43.0923 -43.0923 -19.8254 -19.8254 -19.8198 -19.8198 -19.7753 -19.7753 -19.7642 -19.7642 -19.2479 -19.2479 -19.1876 -19.1876 -19.1741 -19.1741 -19.1199 -19.1199 -19.1068 -19.1068 -19.0602 -19.0602 -19.0531 -19.0531 -19.0090 -19.0090 8.5183 8.5183 9.2243 9.2243 9.2249 9.2249 9.9633 9.9633 10.0316 10.0316 10.2164 10.2164 10.2271 10.2271 10.3117 10.3117 10.3199 10.3199 10.7259 10.7259 11.3763 11.3763 11.3982 11.3982 11.4003 11.4003 11.4061 11.4061 11.4919 11.4919 11.4966 11.4966 11.5112 11.5112 11.6044 11.6044 11.6067 11.6067 11.6146 11.6146 11.7670 11.7670 11.8313 11.8313 11.8991 11.8991 11.9227 11.9227 12.1310 12.1310 12.1378 12.1378 12.1805 12.1805 12.1816 12.1816 12.1876 12.1876 12.4848 12.4848 12.4972 12.4972 12.5895 12.5895 12.5898 12.5898 12.7145 12.7145 13.2657 13.2657 13.3557 13.3557 13.4115 13.4115 13.4303 13.4303 13.4456 13.4456 13.7325 13.7325 14.2287 14.2287 14.2364 14.2364 14.2390 14.2390 14.2670 14.2670 14.5042 14.5042 14.5106 14.5106 14.6486 14.6486 14.6740 14.6740 14.7005 14.7005 14.8581 14.8581 15.0816 15.0816 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2045 ( 12588 PWs) bands (ev): -43.1172 -43.1172 -43.1172 -43.1172 -43.0924 -43.0924 -43.0924 -43.0924 -19.8255 -19.8255 -19.8191 -19.8191 -19.7750 -19.7750 -19.7649 -19.7649 -19.2497 -19.2497 -19.1872 -19.1872 -19.1756 -19.1756 -19.1115 -19.1115 -19.1065 -19.1065 -19.0607 -19.0607 -19.0606 -19.0606 -19.0072 -19.0072 8.7156 8.7156 9.2563 9.2563 9.3746 9.3746 9.3758 9.3758 9.9284 9.9284 9.9291 9.9291 10.4358 10.4358 10.4360 10.4360 10.7325 10.7325 10.8569 10.8569 11.2837 11.2837 11.3064 11.3064 11.3218 11.3218 11.3356 11.3356 11.4647 11.4647 11.4741 11.4741 11.4855 11.4855 11.5003 11.5003 11.6471 11.6471 11.6519 11.6519 11.7294 11.7294 11.7629 11.7629 11.7690 11.7690 11.7725 11.7725 12.0463 12.0463 12.0548 12.0548 12.2701 12.2701 12.3347 12.3347 12.3616 12.3616 12.4465 12.4465 12.6887 12.6887 12.6892 12.6892 12.8431 12.8431 13.0277 13.0277 13.1482 13.1482 13.1505 13.1505 13.1582 13.1582 13.5095 13.5095 13.5731 13.5731 13.6410 13.6410 13.8781 13.8781 13.8954 13.8954 14.3641 14.3641 14.3784 14.3784 14.5092 14.5092 14.5163 14.5163 14.6889 14.6889 14.7536 14.7536 14.7670 14.7670 14.8173 14.8173 14.9804 14.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1119 0.1119 0.0341 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8499 ev ! total energy = -951.61014694 Ry Harris-Foulkes estimate = -951.61014695 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -105.29804545 Ry hartree contribution = 153.71307508 Ry xc contribution = -302.92837038 Ry ewald contribution = -697.09594319 Ry smearing contrib. (-TS) = -0.00086300 Ry convergence has been achieved in 25 iterations Writing output data file TiFe2.save init_run : 3.46s CPU 3.56s WALL ( 1 calls) electrons : 291.62s CPU 293.86s WALL ( 1 calls) Called by init_run: wfcinit : 3.15s CPU 3.20s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 254.46s CPU 256.44s WALL ( 25 calls) sum_band : 33.36s CPU 33.56s WALL ( 25 calls) v_of_rho : 0.13s CPU 0.15s WALL ( 26 calls) v_h : 0.00s CPU 0.01s WALL ( 26 calls) v_xc : 0.12s CPU 0.14s WALL ( 26 calls) newd : 3.58s CPU 3.60s WALL ( 26 calls) mix_rho : 0.18s CPU 0.18s WALL ( 25 calls) Called by c_bands: init_us_2 : 1.01s CPU 1.04s WALL ( 714 calls) cegterg : 239.00s CPU 240.85s WALL ( 350 calls) Called by sum_band: sum_band:bec : 3.49s CPU 3.42s WALL ( 350 calls) addusdens : 1.01s CPU 1.02s WALL ( 25 calls) Called by *egterg: h_psi : 145.06s CPU 146.23s WALL ( 1520 calls) s_psi : 16.76s CPU 16.80s WALL ( 1520 calls) g_psi : 0.34s CPU 0.35s WALL ( 1156 calls) cdiaghg : 44.46s CPU 45.03s WALL ( 1506 calls) cegterg:over : 11.69s CPU 11.69s WALL ( 1156 calls) cegterg:upda : 9.93s CPU 9.99s WALL ( 1156 calls) cegterg:last : 5.10s CPU 5.11s WALL ( 389 calls) cdiaghg:chol : 2.77s CPU 2.84s WALL ( 1506 calls) cdiaghg:inve : 2.12s CPU 2.18s WALL ( 1506 calls) cdiaghg:para : 4.02s CPU 3.92s WALL ( 3012 calls) Called by h_psi: h_psi:vloc : 109.99s CPU 111.12s WALL ( 1520 calls) h_psi:vnl : 34.30s CPU 34.41s WALL ( 1520 calls) add_vuspsi : 18.53s CPU 18.59s WALL ( 1520 calls) General routines calbec : 21.55s CPU 21.63s WALL ( 1870 calls) fft : 0.16s CPU 0.19s WALL ( 490 calls) fftw : 123.56s CPU 125.09s WALL ( 590056 calls) Parallel routines fft_scatter : 35.20s CPU 36.00s WALL ( 590546 calls) PWSCF : 4m59.42s CPU 5m 3.55s WALL This run was terminated on: 18:17:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=