Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 5:29 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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 42 30 8 2218 1340 202 Max 43 31 9 2229 1369 211 Sum 1531 1111 313 80029 48757 7475 bravais-lattice index = 14 lattice parameter (alat) = 9.1463 a.u. unit-cell volume = 1087.0221 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 9.146274 celldm(2)= 1.000000 celldm(3)= 1.640496 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 1.640496 ) 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 0.609572 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( -0.8202479 ) 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 ) ( 0.8202479 ) 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 ) ( -0.8202479 ) 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 ) ( -0.8202479 ) 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 ) ( 0.8202479 ) 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 ) ( 0.8202479 ) 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 ) ( 0.8202479 ) 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 ) ( -0.8202479 ) 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 ) ( 0.8202479 ) 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 ) ( 0.8202479 ) 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 ) ( -0.8202479 ) 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 ) ( -0.8202479 ) 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 0.2031906), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2031906), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2031906), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2031906), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2031906), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2031906), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2031906), 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: 80029 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 48757 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 348, 140) NL pseudopotentials 1.08 Mb ( 174, 408) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2220) G-vector shells 0.01 Mb ( 1011) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.97 Mb ( 348, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 115.99041, renormalised to 116.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 46.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -961.48746232 Ry Harris-Foulkes estimate = -962.54570375 Ry estimated scf accuracy < 1.38995502 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 4.8 total cpu time spent up to now is 25.2 secs total energy = -958.83768534 Ry Harris-Foulkes estimate = -965.02128630 Ry estimated scf accuracy < 36.58556007 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 4.9 total cpu time spent up to now is 38.5 secs total energy = -961.77010361 Ry Harris-Foulkes estimate = -962.60118901 Ry estimated scf accuracy < 6.13045736 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 3.5 total cpu time spent up to now is 46.4 secs total energy = -962.07428590 Ry Harris-Foulkes estimate = -962.37143731 Ry estimated scf accuracy < 4.84147273 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.1 total cpu time spent up to now is 51.8 secs total energy = -962.18504883 Ry Harris-Foulkes estimate = -962.19997328 Ry estimated scf accuracy < 0.11215838 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 5.0 total cpu time spent up to now is 60.1 secs total energy = -962.20175271 Ry Harris-Foulkes estimate = -962.20632907 Ry estimated scf accuracy < 0.03620430 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 2.5 total cpu time spent up to now is 66.2 secs total energy = -962.20405997 Ry Harris-Foulkes estimate = -962.20428031 Ry estimated scf accuracy < 0.00174186 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 5.3 total cpu time spent up to now is 79.2 secs total energy = -962.20492380 Ry Harris-Foulkes estimate = -962.20504185 Ry estimated scf accuracy < 0.00073417 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-07, avg # of iterations = 1.1 total cpu time spent up to now is 84.5 secs total energy = -962.20497005 Ry Harris-Foulkes estimate = -962.20497618 Ry estimated scf accuracy < 0.00009655 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-08, avg # of iterations = 3.9 total cpu time spent up to now is 92.2 secs total energy = -962.20497864 Ry Harris-Foulkes estimate = -962.20498324 Ry estimated scf accuracy < 0.00005322 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 1.1 total cpu time spent up to now is 97.6 secs total energy = -962.20498064 Ry Harris-Foulkes estimate = -962.20498106 Ry estimated scf accuracy < 0.00000507 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-09, avg # of iterations = 4.4 total cpu time spent up to now is 105.8 secs total energy = -962.20498162 Ry Harris-Foulkes estimate = -962.20498175 Ry estimated scf accuracy < 0.00000131 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.9 total cpu time spent up to now is 112.1 secs total energy = -962.20498169 Ry Harris-Foulkes estimate = -962.20498171 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 4.6 total cpu time spent up to now is 120.7 secs total energy = -962.20498173 Ry Harris-Foulkes estimate = -962.20498174 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 3.1 total cpu time spent up to now is 127.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6111 PWs) bands (ev): -39.2330 -39.2330 -39.1982 -39.1982 -39.1305 -39.1305 -39.0970 -39.0970 -16.8589 -16.8589 -16.7941 -16.7941 -16.6501 -16.6501 -16.5587 -16.5587 -14.8153 -14.8153 -14.7854 -14.7854 -14.7781 -14.7781 -14.6361 -14.6361 -14.5557 -14.5557 -14.4272 -14.4272 -14.4212 -14.4212 -14.3815 -14.3815 7.9796 7.9796 10.1296 10.1296 10.6461 10.6461 11.4823 11.4823 11.8142 11.8142 11.8253 11.8253 11.8643 11.8643 11.8710 11.8710 11.8759 11.8759 12.0037 12.0037 12.5100 12.5100 12.5679 12.5679 12.9497 12.9497 12.9656 12.9656 13.2147 13.2147 13.2182 13.2182 13.2215 13.2215 13.2235 13.2235 13.3001 13.3001 13.4662 13.4662 13.4671 13.4671 13.5457 13.5457 13.5641 13.5641 13.9798 13.9798 13.9887 13.9887 14.3141 14.3141 14.3428 14.3428 14.3522 14.3522 14.4751 14.4751 14.5248 14.5248 15.0554 15.0554 15.0727 15.0727 15.1147 15.1147 15.1511 15.1511 15.1812 15.1812 15.2172 15.2172 15.2219 15.2219 15.3785 15.3785 15.4019 15.4019 15.4088 15.4088 15.4260 15.4260 15.5078 15.5078 15.5356 15.5356 15.6904 15.6904 15.7191 15.7191 15.7402 15.7402 15.7766 15.7766 16.0291 16.0291 16.3548 16.3548 16.3804 16.3804 16.6220 16.6220 16.6300 16.6300 16.9656 16.9672 16.9767 16.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2055 0.2055 0.0303 0.0303 0.0066 0.0066 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2032 ( 6105 PWs) bands (ev): -39.2259 -39.2259 -39.2095 -39.2095 -39.1199 -39.1199 -39.1032 -39.1032 -16.8466 -16.8466 -16.8158 -16.8158 -16.6217 -16.6217 -16.5776 -16.5776 -14.8067 -14.8067 -14.7881 -14.7881 -14.7591 -14.7591 -14.6930 -14.6930 -14.5040 -14.5040 -14.4483 -14.4483 -14.4106 -14.4106 -14.3908 -14.3908 8.3035 8.3035 9.1824 9.1824 11.2985 11.2985 11.4575 11.4575 11.7131 11.7131 11.8641 11.8641 11.8766 11.8766 11.8921 11.8921 11.9057 11.9057 12.0210 12.0210 12.5356 12.5356 12.8972 12.8972 13.0163 13.0163 13.0327 13.0327 13.1205 13.1205 13.1247 13.1247 13.3070 13.3070 13.3107 13.3107 13.4158 13.4158 13.4166 13.4166 13.4448 13.4448 13.4520 13.4520 13.5314 13.5314 13.6540 13.6540 13.6560 13.6560 14.2242 14.2242 14.4843 14.4843 14.4872 14.4872 14.5388 14.5388 14.5400 14.5400 14.6654 14.6654 14.8235 14.8235 15.1419 15.1419 15.2247 15.2247 15.2819 15.2819 15.2897 15.2897 15.3595 15.3595 15.3681 15.3681 15.4441 15.4441 15.4852 15.4852 15.4923 15.4923 15.5223 15.5223 15.5388 15.5388 15.5827 15.5827 15.6817 15.6817 16.0333 16.0333 16.0447 16.0447 16.3412 16.3412 16.3458 16.3458 16.5616 16.5616 16.5697 16.5697 16.7953 16.7953 16.9393 16.9393 16.9573 16.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.3289 0.3289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6097 PWs) bands (ev): -39.2265 -39.2265 -39.1927 -39.1927 -39.1367 -39.1367 -39.1025 -39.1025 -16.8477 -16.8477 -16.7829 -16.7829 -16.6641 -16.6641 -16.5759 -16.5759 -14.8088 -14.8088 -14.7855 -14.7855 -14.7718 -14.7718 -14.6181 -14.6181 -14.5706 -14.5706 -14.4330 -14.4330 -14.4187 -14.4187 -14.3865 -14.3865 8.2710 8.2710 10.2789 10.2789 10.8352 10.8352 11.4586 11.4586 11.6078 11.6078 11.7127 11.7127 11.8077 11.8077 12.0019 12.0019 12.1774 12.1774 12.2438 12.2438 12.5790 12.5790 12.7139 12.7139 12.8104 12.8104 12.9436 12.9436 13.2169 13.2169 13.2669 13.2669 13.2823 13.2823 13.3096 13.3096 13.3246 13.3246 13.4339 13.4339 13.4406 13.4406 13.5028 13.5028 13.5123 13.5123 13.9197 13.9197 13.9502 13.9502 14.0991 14.0991 14.1332 14.1332 14.2231 14.2231 14.3812 14.3812 14.4287 14.4287 14.6997 14.6997 14.7821 14.7821 15.0116 15.0116 15.0499 15.0499 15.0987 15.0987 15.1833 15.1833 15.2641 15.2641 15.2765 15.2765 15.3174 15.3174 15.3929 15.3929 15.4441 15.4441 15.5191 15.5191 15.6339 15.6339 15.6840 15.6840 15.8438 15.8438 16.0267 16.0267 16.0624 16.0624 16.2064 16.2064 16.2651 16.2651 16.3232 16.3232 16.6317 16.6317 16.6916 16.6916 16.7124 16.7124 16.9324 16.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9428 0.9428 0.2919 0.2919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2032 ( 6086 PWs) bands (ev): -39.2199 -39.2199 -39.2038 -39.2038 -39.1253 -39.1253 -39.1091 -39.1091 -16.8358 -16.8358 -16.8053 -16.8053 -16.6358 -16.6358 -16.5937 -16.5937 -14.8056 -14.8056 -14.7902 -14.7902 -14.7466 -14.7466 -14.6798 -14.6798 -14.5131 -14.5131 -14.4552 -14.4552 -14.4098 -14.4098 -14.3928 -14.3928 8.5833 8.5833 9.4207 9.4207 11.4003 11.4003 11.5436 11.5436 11.6041 11.6041 11.7063 11.7063 11.8487 11.8487 11.9462 11.9462 12.1236 12.1236 12.1803 12.1803 12.5354 12.5354 12.8021 12.8021 12.9487 12.9487 13.0279 13.0279 13.1281 13.1281 13.1936 13.1936 13.3007 13.3007 13.3494 13.3494 13.3652 13.3652 13.4274 13.4274 13.4431 13.4431 13.4656 13.4656 13.6549 13.6549 13.7453 13.7453 13.7914 13.7914 14.0341 14.0341 14.2543 14.2543 14.3034 14.3034 14.4457 14.4457 14.4625 14.4625 14.6442 14.6442 14.7159 14.7159 14.8945 14.8945 15.0561 15.0561 15.1087 15.1087 15.1609 15.1609 15.2046 15.2046 15.2564 15.2564 15.3399 15.3399 15.3850 15.3850 15.5490 15.5490 15.5920 15.5920 15.6321 15.6321 15.6621 15.6621 15.8956 15.8956 15.9478 15.9478 16.0493 16.0493 16.1410 16.1410 16.3882 16.3882 16.5895 16.5895 16.6394 16.6394 16.7200 16.7200 16.8024 16.8024 16.8803 16.8803 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 0.9999 0.9999 0.9972 0.9972 0.9493 0.9493 0.6746 0.6746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6112 PWs) bands (ev): -39.2109 -39.2109 -39.1773 -39.1773 -39.1522 -39.1522 -39.1183 -39.1183 -16.8187 -16.8187 -16.7529 -16.7529 -16.6988 -16.6988 -16.6180 -16.6180 -14.8200 -14.8200 -14.7600 -14.7600 -14.7511 -14.7511 -14.6082 -14.6082 -14.5768 -14.5768 -14.4498 -14.4498 -14.4275 -14.4275 -14.3843 -14.3843 9.0767 9.0767 10.6237 10.6237 11.1845 11.1845 11.3074 11.3074 11.3585 11.3585 11.8225 11.8225 11.8596 11.8596 11.9825 11.9825 12.4295 12.4295 12.4642 12.4642 12.8047 12.8047 12.8545 12.8545 12.9455 12.9455 12.9895 12.9895 13.0184 13.0184 13.2309 13.2309 13.3792 13.3792 13.4158 13.4158 13.4254 13.4254 13.4557 13.4557 13.4692 13.4692 13.5218 13.5218 13.5243 13.5243 13.5867 13.5867 13.6749 13.6749 13.7192 13.7192 13.7588 13.7588 14.1067 14.1067 14.1485 14.1485 14.1766 14.1766 14.3216 14.3216 14.3824 14.3824 14.4835 14.4835 14.7504 14.7504 14.9666 14.9666 15.2264 15.2264 15.2655 15.2655 15.3756 15.3756 15.4771 15.4771 15.5070 15.5070 15.5273 15.5273 15.6179 15.6179 15.7178 15.7178 15.8273 15.8273 15.9014 15.9014 15.9632 15.9632 16.0810 16.0810 16.1224 16.1224 16.1616 16.1616 16.3941 16.3941 16.4323 16.4323 16.6616 16.6616 16.8169 16.8169 17.0347 17.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0334 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2032 ( 6096 PWs) bands (ev): -39.2050 -39.2050 -39.1902 -39.1902 -39.1392 -39.1392 -39.1240 -39.1240 -16.8079 -16.8079 -16.7789 -16.7789 -16.6690 -16.6690 -16.6325 -16.6325 -14.8126 -14.8126 -14.7885 -14.7885 -14.7119 -14.7119 -14.6537 -14.6537 -14.5325 -14.5325 -14.4783 -14.4783 -14.4100 -14.4100 -14.3904 -14.3904 9.3510 9.3510 10.0496 10.0496 11.2144 11.2144 11.3593 11.3593 11.7162 11.7162 11.7577 11.7577 12.0103 12.0103 12.0572 12.0572 12.2052 12.2052 12.4741 12.4741 12.5148 12.5148 12.6563 12.6563 13.0769 13.0769 13.0880 13.0880 13.0977 13.0977 13.1656 13.1656 13.2736 13.2736 13.3189 13.3189 13.4199 13.4199 13.4804 13.4804 13.4953 13.4953 13.5389 13.5389 13.5761 13.5761 13.6625 13.6625 13.6922 13.6922 13.7540 13.7540 13.8600 13.8600 14.0379 14.0379 14.1846 14.1846 14.3508 14.3508 14.3685 14.3685 14.4354 14.4354 14.5405 14.5405 14.8294 14.8294 14.9433 14.9433 15.0500 15.0500 15.1288 15.1288 15.1869 15.1869 15.2508 15.2508 15.3207 15.3207 15.6085 15.6085 15.6650 15.6650 15.7666 15.7666 15.8600 15.8600 15.9606 15.9606 15.9972 15.9972 16.0924 16.0924 16.1608 16.1608 16.2270 16.2270 16.4519 16.4519 16.4662 16.4662 16.7138 16.7138 16.7320 16.7320 16.8991 16.8991 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 0.9907 0.9907 0.6261 0.6261 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6088 PWs) bands (ev): -39.1984 -39.1984 -39.1647 -39.1647 -39.1645 -39.1645 -39.1306 -39.1306 -16.7950 -16.7950 -16.7274 -16.7274 -16.7254 -16.7254 -16.6494 -16.6494 -14.8272 -14.8272 -14.7492 -14.7492 -14.7301 -14.7301 -14.6272 -14.6272 -14.5592 -14.5592 -14.4546 -14.4546 -14.4431 -14.4431 -14.3793 -14.3793 10.0100 10.0100 10.3897 10.3897 10.9891 10.9891 11.1458 11.1458 11.5518 11.5518 11.9450 11.9450 11.9531 11.9531 12.0460 12.0460 12.1837 12.1837 12.6585 12.6585 12.8891 12.8891 12.9194 12.9194 13.0788 13.0788 13.1279 13.1279 13.2173 13.2173 13.2489 13.2489 13.2604 13.2604 13.2840 13.2840 13.3184 13.3184 13.3925 13.3925 13.5095 13.5095 13.5170 13.5170 13.5567 13.5567 13.5886 13.5886 13.7221 13.7221 13.7563 13.7563 13.8176 13.8176 13.8359 13.8359 13.8642 13.8642 13.9493 13.9493 14.0602 14.0602 14.1408 14.1408 14.2261 14.2261 14.3950 14.3950 15.0853 15.0853 15.2633 15.2633 15.4192 15.4192 15.5208 15.5208 15.5312 15.5312 15.5982 15.5982 15.6286 15.6286 15.6476 15.6476 15.6642 15.6642 15.6943 15.6943 15.7213 15.7213 16.0866 16.0866 16.1738 16.1738 16.2280 16.2280 16.3958 16.3958 16.3984 16.3984 16.4101 16.4101 16.5267 16.5267 16.7493 16.7493 16.9644 16.9644 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 0.9956 0.9956 0.9604 0.9604 0.8574 0.8574 0.6388 0.6388 0.1625 0.1625 0.0259 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2032 ( 6110 PWs) bands (ev): -39.1940 -39.1940 -39.1815 -39.1815 -39.1477 -39.1477 -39.1356 -39.1356 -16.7861 -16.7861 -16.7613 -16.7613 -16.6894 -16.6894 -16.6604 -16.6604 -14.8175 -14.8175 -14.7867 -14.7867 -14.6887 -14.6887 -14.6420 -14.6420 -14.5425 -14.5425 -14.4946 -14.4946 -14.4114 -14.4114 -14.3869 -14.3869 10.1901 10.1901 10.5356 10.5356 10.7452 10.7452 11.0936 11.0936 11.7642 11.7642 11.8358 11.8358 11.9102 11.9102 11.9733 11.9733 12.1551 12.1551 12.6892 12.6892 12.7187 12.7187 12.8389 12.8389 13.0729 13.0729 13.1633 13.1633 13.1751 13.1751 13.1869 13.1869 13.2158 13.2158 13.2366 13.2366 13.4040 13.4040 13.4130 13.4130 13.4597 13.4597 13.5021 13.5021 13.5464 13.5464 13.6069 13.6069 13.6159 13.6159 13.6502 13.6502 13.7066 13.7066 13.8226 13.8226 14.0450 14.0450 14.0562 14.0562 14.1772 14.1772 14.1960 14.1960 14.5043 14.5043 14.6950 14.6950 15.0103 15.0103 15.0988 15.0988 15.1874 15.1874 15.2559 15.2559 15.3791 15.3791 15.3918 15.3918 15.6051 15.6051 15.6735 15.6735 15.8432 15.8432 15.8862 15.8862 15.9462 15.9462 15.9958 15.9958 16.0760 16.0760 16.1038 16.1038 16.1398 16.1398 16.4465 16.4465 16.6570 16.6570 16.6664 16.6664 16.8552 16.8552 16.9843 16.9843 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 0.9927 0.9927 0.4730 0.4730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6116 PWs) bands (ev): -39.2155 -39.2155 -39.1819 -39.1819 -39.1477 -39.1477 -39.1137 -39.1137 -16.8273 -16.8273 -16.7620 -16.7620 -16.6887 -16.6887 -16.6059 -16.6059 -14.8209 -14.8209 -14.7660 -14.7660 -14.7531 -14.7531 -14.6032 -14.6032 -14.5818 -14.5818 -14.4515 -14.4515 -14.4223 -14.4223 -14.3828 -14.3828 8.8196 8.8196 10.5432 10.5432 11.1614 11.1614 11.2575 11.2575 11.5317 11.5317 11.6801 11.6801 11.9547 11.9547 12.1063 12.1063 12.2922 12.2922 12.3570 12.3570 12.5899 12.5899 12.8235 12.8235 12.8614 12.8614 12.9890 12.9890 13.1072 13.1072 13.2509 13.2509 13.3177 13.3177 13.4089 13.4089 13.4152 13.4152 13.4295 13.4295 13.4551 13.4551 13.5634 13.5634 13.6206 13.6206 13.6464 13.6464 13.7402 13.7402 13.9487 13.9487 13.9884 13.9884 14.0383 14.0383 14.0977 14.0977 14.1874 14.1874 14.3418 14.3418 14.6307 14.6307 14.7011 14.7011 14.7386 14.7386 15.0795 15.0795 15.1353 15.1353 15.2142 15.2142 15.2840 15.2840 15.2998 15.2998 15.4329 15.4329 15.4436 15.4436 15.5636 15.5636 15.7989 15.7989 15.9018 15.9018 15.9580 15.9580 15.9763 15.9763 16.0130 16.0130 16.1986 16.1986 16.3532 16.3532 16.4441 16.4441 16.5973 16.5973 16.6336 16.6336 16.6792 16.6792 16.7302 16.7302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2032 ( 6090 PWs) bands (ev): -39.2094 -39.2094 -39.1939 -39.1939 -39.1353 -39.1353 -39.1197 -39.1197 -16.8161 -16.8161 -16.7865 -16.7865 -16.6598 -16.6598 -16.6214 -16.6214 -14.8218 -14.8218 -14.7699 -14.7699 -14.7328 -14.7328 -14.6548 -14.6548 -14.5315 -14.5315 -14.4643 -14.4643 -14.4247 -14.4247 -14.3818 -14.3818 9.1074 9.1074 9.8571 9.8571 11.3849 11.3849 11.5452 11.5452 11.6212 11.6212 11.6424 11.6424 11.7535 11.7535 12.1566 12.1566 12.3357 12.3357 12.4110 12.4110 12.5124 12.5124 12.6648 12.6648 12.9605 12.9605 13.0380 13.0380 13.0617 13.0617 13.2310 13.2310 13.2636 13.2636 13.3550 13.3550 13.3944 13.3944 13.4081 13.4081 13.4927 13.4927 13.5051 13.5051 13.6213 13.6213 13.6468 13.6468 13.8714 13.8714 13.9455 13.9455 14.0115 14.0115 14.0824 14.0824 14.2198 14.2198 14.2756 14.2756 14.5088 14.5088 14.5875 14.5875 14.6244 14.6244 14.7651 14.7651 14.9824 14.9824 15.0755 15.0755 15.1162 15.1162 15.1640 15.1640 15.2619 15.2619 15.2827 15.2827 15.4458 15.4458 15.6080 15.6080 15.7435 15.7435 15.8938 15.8938 15.9771 15.9771 16.0336 16.0336 16.0598 16.0598 16.1473 16.1473 16.3666 16.3666 16.5872 16.5872 16.5948 16.5948 16.7417 16.7417 16.7653 16.7653 16.8499 16.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6110 PWs) bands (ev): -39.1985 -39.1985 -39.1648 -39.1648 -39.1647 -39.1647 -39.1307 -39.1307 -16.7952 -16.7952 -16.7326 -16.7326 -16.7205 -16.7205 -16.6490 -16.6490 -14.8373 -14.8373 -14.7386 -14.7386 -14.7295 -14.7295 -14.6121 -14.6121 -14.5712 -14.5712 -14.4689 -14.4689 -14.4422 -14.4422 -14.3701 -14.3701 9.7558 9.7558 10.7855 10.7855 11.0215 11.0215 11.2676 11.2676 11.5409 11.5409 11.7773 11.7773 11.8755 11.8755 11.9885 11.9885 12.1186 12.1186 12.5170 12.5170 12.9303 12.9303 12.9666 12.9666 13.0149 13.0149 13.0546 13.0546 13.0980 13.0980 13.2335 13.2335 13.2415 13.2415 13.3350 13.3350 13.4261 13.4261 13.4398 13.4398 13.4916 13.4916 13.5370 13.5370 13.6652 13.6652 13.6805 13.6805 13.7163 13.7163 13.7338 13.7338 13.7922 13.7922 13.9724 13.9724 13.9863 13.9863 14.0111 14.0111 14.0404 14.0404 14.1893 14.1893 14.2995 14.2995 14.4123 14.4123 14.9741 14.9741 15.0922 15.0922 15.1491 15.1491 15.2857 15.2857 15.3510 15.3510 15.5044 15.5044 15.7001 15.7001 15.7488 15.7488 15.7929 15.7929 15.8493 15.8493 15.9735 15.9735 16.0125 16.0125 16.1019 16.1019 16.2472 16.2472 16.4807 16.4807 16.5140 16.5140 16.5533 16.5533 16.6163 16.6163 16.6469 16.6469 16.9047 16.9047 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 0.1122 0.1122 0.0035 0.0035 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2032 ( 6118 PWs) bands (ev): -39.1940 -39.1940 -39.1816 -39.1816 -39.1478 -39.1478 -39.1354 -39.1354 -16.7865 -16.7865 -16.7616 -16.7616 -16.6893 -16.6893 -16.6598 -16.6598 -14.8379 -14.8379 -14.7534 -14.7534 -14.7106 -14.7106 -14.6185 -14.6185 -14.5612 -14.5612 -14.4790 -14.4790 -14.4417 -14.4417 -14.3680 -14.3680 9.9826 9.9826 10.5209 10.5209 11.0223 11.0223 11.2786 11.2786 11.7076 11.7076 11.7503 11.7503 11.8571 11.8571 11.9699 11.9699 12.2171 12.2171 12.5416 12.5416 12.7020 12.7020 12.8506 12.8506 12.9765 12.9765 13.0564 13.0564 13.1765 13.1765 13.1891 13.1891 13.2523 13.2523 13.2769 13.2769 13.4126 13.4126 13.4214 13.4214 13.4676 13.4676 13.4890 13.4890 13.5665 13.5665 13.5894 13.5894 13.6510 13.6510 13.7144 13.7144 13.7507 13.7507 13.8708 13.8708 14.0650 14.0650 14.1159 14.1159 14.1992 14.1992 14.4134 14.4134 14.5319 14.5319 14.6040 14.6040 14.9247 14.9247 14.9793 14.9793 15.0258 15.0258 15.1546 15.1546 15.3593 15.3593 15.4127 15.4127 15.4867 15.4867 15.6122 15.6122 15.8930 15.8930 15.9788 15.9788 16.0026 16.0026 16.0467 16.0467 16.1063 16.1063 16.3049 16.3049 16.3675 16.3675 16.4433 16.4433 16.5940 16.5940 16.6467 16.6467 16.7055 16.7055 16.8819 16.8819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9878 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6090 PWs) bands (ev): -39.1816 -39.1816 -39.1816 -39.1816 -39.1476 -39.1476 -39.1476 -39.1476 -16.7675 -16.7675 -16.7566 -16.7566 -16.6963 -16.6963 -16.6814 -16.6814 -14.8486 -14.8486 -14.7355 -14.7355 -14.7047 -14.7047 -14.6001 -14.6001 -14.5811 -14.5811 -14.4890 -14.4890 -14.4467 -14.4467 -14.3602 -14.3602 10.3146 10.3146 10.8930 10.8930 10.9162 10.9162 11.3208 11.3208 11.5935 11.5935 11.6911 11.6911 11.6931 11.6931 11.9440 11.9440 11.9531 11.9531 12.3627 12.3627 12.9981 12.9981 13.0043 13.0043 13.0662 13.0662 13.0948 13.0948 13.1524 13.1524 13.2669 13.2669 13.2767 13.2767 13.3222 13.3222 13.3896 13.3896 13.4257 13.4257 13.4363 13.4363 13.5780 13.5780 13.7269 13.7269 13.7276 13.7276 13.8176 13.8176 13.8503 13.8503 13.8689 13.8689 13.8996 13.8996 13.9126 13.9126 13.9534 13.9534 14.0702 14.0702 14.1392 14.1392 14.1453 14.1453 14.4092 14.4092 14.8828 14.8828 14.9555 14.9555 14.9604 14.9604 15.0485 15.0485 15.0508 15.0508 15.3500 15.3500 15.9236 15.9236 15.9369 15.9369 15.9483 15.9483 15.9580 15.9580 16.1049 16.1049 16.1147 16.1147 16.3055 16.3055 16.3452 16.3452 16.3666 16.3666 16.4046 16.4046 16.6625 16.6625 16.7644 16.7644 16.8066 16.8066 16.8272 16.8272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2032 ( 6120 PWs) bands (ev): -39.1816 -39.1816 -39.1816 -39.1816 -39.1478 -39.1478 -39.1478 -39.1478 -16.7675 -16.7675 -16.7559 -16.7559 -16.6962 -16.6962 -16.6820 -16.6820 -14.8513 -14.8513 -14.7343 -14.7343 -14.7041 -14.7041 -14.5924 -14.5924 -14.5810 -14.5810 -14.4899 -14.4899 -14.4574 -14.4574 -14.3560 -14.3560 10.4617 10.4617 10.8594 10.8594 11.0834 11.0834 11.1075 11.1075 11.6038 11.6038 11.6112 11.6112 11.8970 11.8970 11.9018 11.9018 12.1340 12.1340 12.4266 12.4266 12.7830 12.7830 12.7887 12.7887 12.9772 12.9772 13.0074 13.0074 13.2075 13.2075 13.2192 13.2192 13.3343 13.3343 13.3389 13.3389 13.3575 13.3575 13.3688 13.3688 13.4112 13.4112 13.4261 13.4261 13.5808 13.5808 13.5820 13.5820 13.6434 13.6434 13.6476 13.6476 13.8917 13.8917 13.8994 13.8994 13.9115 13.9115 14.0504 14.0504 14.2483 14.2483 14.5040 14.5040 14.5092 14.5092 14.6147 14.6147 14.7868 14.7868 14.8342 14.8342 14.8476 14.8476 15.0920 15.0920 15.2584 15.2584 15.3281 15.3281 15.5841 15.5841 15.6004 15.6004 15.9856 15.9856 16.0084 16.0084 16.2107 16.2107 16.2137 16.2137 16.2806 16.2806 16.3468 16.3468 16.3520 16.3520 16.3915 16.3915 16.6167 16.6167 16.6892 16.6892 16.7006 16.7006 16.8115 16.8115 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 0.9984 0.9984 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.6720 ev ! total energy = -962.20498173 Ry Harris-Foulkes estimate = -962.20498174 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.51660073 Ry hartree contribution = 122.85470618 Ry xc contribution = -319.81071056 Ry ewald contribution = -745.73155429 Ry smearing contrib. (-TS) = -0.00082233 Ry convergence has been achieved in 15 iterations Writing output data file NbFe2.save init_run : 3.63s CPU 3.90s WALL ( 1 calls) electrons : 119.97s CPU 121.53s WALL ( 1 calls) Called by init_run: wfcinit : 3.30s CPU 3.40s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 103.94s CPU 105.16s WALL ( 15 calls) sum_band : 13.51s CPU 13.67s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.07s WALL ( 16 calls) newd : 2.44s CPU 2.48s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.24s WALL ( 434 calls) cegterg : 99.52s CPU 100.51s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.05s CPU 3.07s WALL ( 210 calls) addusdens : 0.92s CPU 0.93s WALL ( 15 calls) Called by *egterg: h_psi : 49.74s CPU 50.30s WALL ( 929 calls) s_psi : 10.43s CPU 10.44s WALL ( 929 calls) g_psi : 0.08s CPU 0.10s WALL ( 705 calls) cdiaghg : 30.53s CPU 30.89s WALL ( 915 calls) cegterg:over : 4.10s CPU 4.10s WALL ( 705 calls) cegterg:upda : 3.32s CPU 3.42s WALL ( 705 calls) cegterg:last : 1.36s CPU 1.36s WALL ( 215 calls) cdiaghg:chol : 1.86s CPU 1.99s WALL ( 915 calls) cdiaghg:inve : 1.60s CPU 1.48s WALL ( 915 calls) cdiaghg:para : 2.74s CPU 2.74s WALL ( 1830 calls) Called by h_psi: h_psi:vloc : 33.99s CPU 34.49s WALL ( 929 calls) h_psi:vnl : 15.60s CPU 15.61s WALL ( 929 calls) add_vuspsi : 8.80s CPU 8.74s WALL ( 929 calls) General routines calbec : 9.31s CPU 9.42s WALL ( 1139 calls) fft : 0.13s CPU 0.15s WALL ( 480 calls) ffts : 0.02s CPU 0.02s WALL ( 124 calls) fftw : 37.77s CPU 38.34s WALL ( 375336 calls) interpolate : 0.06s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 12.28s CPU 12.62s WALL ( 375940 calls) PWSCF : 2m 7.51s CPU 2m12.92s WALL This run was terminated on: 18: 7:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=