Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:34:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 32 9 2142 2098 299 Max 33 33 10 2155 2123 307 Sum 2371 2347 649 154821 151903 21843 bravais-lattice index = 14 lattice parameter (alat) = 10.2865 a.u. unit-cell volume = 1570.7030 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 10.286534 celldm(2)= 1.000000 celldm(3)= 1.666311 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 1.666311 ) 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 0.600128 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -0.8331557 ) 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 ) ( 0.8331557 ) 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 ) ( -0.8331557 ) 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 ) ( -0.8331557 ) 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 ) ( 0.8331557 ) 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 ) ( 0.8331557 ) 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 ) ( 0.8331557 ) 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 ) ( -0.8331557 ) 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 ) ( 0.8331557 ) 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 ) ( 0.8331557 ) 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 ) ( -0.8331557 ) 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 ) ( -0.8331557 ) 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 0.2000426), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2000426), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2000426), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2000426), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2000426), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2000426), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2000426), 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: 154821 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 151903 G-vectors FFT dimensions: ( 60, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 542, 206) NL pseudopotentials 1.82 Mb ( 271, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2153) G-vector shells 0.01 Mb ( 1093) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.81 Mb ( 542, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.77 Mb ( 440, 2, 206) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 171.96751, renormalised to 172.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 75.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 34.0 secs total energy = -1483.21627547 Ry Harris-Foulkes estimate = -1492.71496147 Ry estimated scf accuracy < 11.56716225 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-03, avg # of iterations = 4.1 total cpu time spent up to now is 64.5 secs total energy = -1477.22610003 Ry Harris-Foulkes estimate = -1513.00858030 Ry estimated scf accuracy < 132.65344410 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-03, avg # of iterations = 3.2 total cpu time spent up to now is 89.9 secs total energy = -1490.31751628 Ry Harris-Foulkes estimate = -1491.13303764 Ry estimated scf accuracy < 2.74561066 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.7 total cpu time spent up to now is 109.4 secs total energy = -1490.42834372 Ry Harris-Foulkes estimate = -1490.53684941 Ry estimated scf accuracy < 0.50489742 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 7.3 total cpu time spent up to now is 141.8 secs total energy = -1490.55007015 Ry Harris-Foulkes estimate = -1490.58642074 Ry estimated scf accuracy < 0.11926123 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-05, avg # of iterations = 2.5 total cpu time spent up to now is 160.1 secs total energy = -1490.56040850 Ry Harris-Foulkes estimate = -1490.57338148 Ry estimated scf accuracy < 0.03193083 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 7.6 total cpu time spent up to now is 189.3 secs total energy = -1490.56839021 Ry Harris-Foulkes estimate = -1490.57000818 Ry estimated scf accuracy < 0.00437947 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 3.6 total cpu time spent up to now is 209.9 secs total energy = -1490.56924787 Ry Harris-Foulkes estimate = -1490.56929187 Ry estimated scf accuracy < 0.00010591 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-08, avg # of iterations = 5.7 total cpu time spent up to now is 251.6 secs total energy = -1490.56941584 Ry Harris-Foulkes estimate = -1490.56943079 Ry estimated scf accuracy < 0.00006342 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 3.7 total cpu time spent up to now is 286.8 secs total energy = -1490.56940823 Ry Harris-Foulkes estimate = -1490.56944042 Ry estimated scf accuracy < 0.00010178 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 2.6 total cpu time spent up to now is 313.7 secs total energy = -1490.56941898 Ry Harris-Foulkes estimate = -1490.56942005 Ry estimated scf accuracy < 0.00000271 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 4.1 total cpu time spent up to now is 348.3 secs total energy = -1490.56942284 Ry Harris-Foulkes estimate = -1490.56942315 Ry estimated scf accuracy < 0.00000209 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 367.5 secs total energy = -1490.56942250 Ry Harris-Foulkes estimate = -1490.56942286 Ry estimated scf accuracy < 0.00000123 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-10, avg # of iterations = 3.7 total cpu time spent up to now is 388.9 secs total energy = -1490.56942258 Ry Harris-Foulkes estimate = -1490.56942262 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 4.2 total cpu time spent up to now is 418.0 secs total energy = -1490.56942269 Ry Harris-Foulkes estimate = -1490.56942269 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-11, avg # of iterations = 1.2 total cpu time spent up to now is 434.5 secs total energy = -1490.56942267 Ry Harris-Foulkes estimate = -1490.56942269 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 3.0 total cpu time spent up to now is 453.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19039 PWs) bands (ev): -68.5557 -68.5557 -68.5515 -68.5515 -68.5294 -68.5294 -68.5281 -68.5281 -38.3341 -38.3341 -38.3305 -38.3305 -38.2760 -38.2760 -38.2721 -38.2721 -37.1848 -37.1848 -37.1808 -37.1808 -37.0794 -37.0794 -37.0745 -37.0745 -37.0554 -37.0554 -37.0510 -37.0510 -37.0486 -37.0486 -37.0438 -37.0438 -22.9109 -22.9109 -22.9050 -22.9050 -22.4894 -22.4894 -22.4891 -22.4891 -8.0511 -8.0511 -7.7341 -7.7341 -7.5122 -7.5122 -6.8879 -6.8879 -6.8481 -6.8481 -6.7771 -6.7771 -6.7678 -6.7678 -6.6627 -6.6627 -6.5533 -6.5533 -6.4787 -6.4787 -6.4050 -6.4050 -6.3966 -6.3966 -5.7201 -5.7201 -5.6989 -5.6989 -5.3514 -5.3514 -5.1369 -5.1369 -4.7027 -4.7027 -4.6533 -4.6533 -4.6445 -4.6445 -4.4970 -4.4970 -4.2607 -4.2607 -4.2123 -4.2123 -4.1355 -4.1355 -3.9678 -3.9678 4.6509 4.6509 4.6558 4.6558 5.2500 5.2500 5.4009 5.4009 5.4239 5.4239 5.5155 5.5155 5.5169 5.5169 5.8189 5.8189 5.8748 5.8748 6.0165 6.0165 6.1003 6.1003 6.1543 6.1543 6.2019 6.2019 6.4609 6.4609 6.4780 6.4780 6.5073 6.5073 6.6717 6.6717 6.6752 6.6752 6.9653 6.9653 7.2126 7.2126 7.2288 7.2288 7.6889 7.6889 7.7103 7.7103 8.6461 8.6461 8.6536 8.6536 8.8128 8.8128 9.1110 9.1110 9.1344 9.1344 9.1462 9.1462 9.4017 9.4017 9.5342 9.5342 9.5552 9.5552 9.6863 9.6863 9.8123 9.8123 9.8450 9.8450 9.9379 9.9379 10.0458 10.0458 10.1382 10.1382 10.1655 10.1655 10.9295 10.9295 10.9541 10.9541 11.0212 11.0212 11.4886 11.4886 11.7420 11.7420 11.7742 11.7742 12.0151 12.0151 12.0435 12.0435 12.1731 12.1731 12.7944 12.7944 12.8090 12.8090 13.2565 13.2565 13.2740 13.2740 15.0788 15.0788 15.0835 15.0835 15.1764 15.1764 15.1880 15.1880 15.8654 15.8654 15.8676 15.8676 16.4528 16.4528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2423 0.2423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 19027 PWs) bands (ev): -68.5543 -68.5543 -68.5527 -68.5527 -68.5286 -68.5286 -68.5284 -68.5284 -38.3332 -38.3332 -38.3314 -38.3314 -38.2749 -38.2749 -38.2730 -38.2730 -37.1838 -37.1838 -37.1818 -37.1818 -37.0783 -37.0783 -37.0759 -37.0759 -37.0542 -37.0542 -37.0521 -37.0521 -37.0472 -37.0472 -37.0449 -37.0449 -22.9095 -22.9095 -22.9065 -22.9065 -22.4893 -22.4893 -22.4891 -22.4891 -8.0150 -8.0150 -7.8927 -7.8927 -7.2431 -7.2431 -6.8624 -6.8624 -6.8620 -6.8620 -6.8287 -6.8287 -6.8067 -6.8067 -6.7886 -6.7886 -6.5186 -6.5186 -6.4590 -6.4590 -6.4464 -6.4464 -6.4180 -6.4180 -5.6929 -5.6929 -5.6746 -5.6746 -5.3002 -5.3002 -5.1906 -5.1906 -4.6848 -4.6848 -4.6595 -4.6595 -4.5875 -4.5875 -4.5177 -4.5177 -4.2010 -4.2010 -4.1978 -4.1978 -4.1588 -4.1588 -4.0514 -4.0514 4.7050 4.7050 4.7170 4.7170 5.3496 5.3496 5.4344 5.4344 5.4504 5.4504 5.4937 5.4937 5.4987 5.4987 5.6756 5.6756 5.8501 5.8501 5.9000 5.9000 5.9784 5.9784 6.0237 6.0237 6.0695 6.0695 6.1687 6.1687 6.6216 6.6216 6.6597 6.6597 6.6616 6.6616 6.6824 6.6824 7.3241 7.3241 7.3312 7.3312 7.6070 7.6070 7.6181 7.6181 7.7811 7.7811 8.8108 8.8108 8.8544 8.8544 8.8584 8.8584 8.8705 8.8705 9.0106 9.0106 9.0369 9.0369 9.0430 9.0430 9.4033 9.4033 9.4314 9.4314 9.5389 9.5389 9.5689 9.5689 9.8022 9.8022 9.9742 9.9742 10.2709 10.2709 10.4465 10.4465 10.4703 10.4703 10.7129 10.7129 10.7974 10.7974 10.8302 10.8302 11.7326 11.7326 11.8160 11.8160 11.8520 11.8520 11.9484 11.9484 11.9724 11.9724 12.0482 12.0482 13.0215 13.0215 13.0275 13.0275 13.2686 13.2686 13.2797 13.2797 14.9165 14.9165 14.9165 14.9165 14.9968 14.9968 15.0058 15.0058 16.1896 16.1896 16.1909 16.1909 16.5714 16.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 19009 PWs) bands (ev): -68.5540 -68.5540 -68.5522 -68.5522 -68.5286 -68.5286 -68.5270 -68.5270 -38.3339 -38.3339 -38.3307 -38.3307 -38.2757 -38.2757 -38.2724 -38.2724 -37.1846 -37.1846 -37.1810 -37.1810 -37.0790 -37.0790 -37.0748 -37.0748 -37.0551 -37.0551 -37.0515 -37.0515 -37.0481 -37.0481 -37.0440 -37.0440 -22.9099 -22.9099 -22.9046 -22.9046 -22.4892 -22.4892 -22.4891 -22.4891 -8.0674 -8.0674 -7.7322 -7.7322 -7.5739 -7.5739 -6.9289 -6.9289 -6.8842 -6.8842 -6.8744 -6.8744 -6.8091 -6.8091 -6.6968 -6.6968 -6.5131 -6.5131 -6.5062 -6.5062 -6.4818 -6.4818 -6.4381 -6.4381 -5.6385 -5.6385 -5.6196 -5.6196 -5.2976 -5.2976 -5.1143 -5.1143 -4.6223 -4.6223 -4.6063 -4.6063 -4.5463 -4.5463 -4.4558 -4.4558 -4.2327 -4.2327 -4.1526 -4.1526 -4.0727 -4.0727 -3.9622 -3.9622 4.6740 4.6740 4.7682 4.7682 5.1439 5.1439 5.4201 5.4201 5.4362 5.4362 5.5145 5.5145 5.6323 5.6323 5.7555 5.7555 5.8780 5.8780 5.9616 5.9616 5.9984 5.9984 6.1273 6.1273 6.2018 6.2018 6.2244 6.2244 6.4900 6.4900 6.6856 6.6856 6.7226 6.7226 6.7738 6.7738 6.9074 6.9074 7.2016 7.2016 7.4768 7.4768 7.5289 7.5289 7.7268 7.7268 8.4224 8.4224 8.5448 8.5448 8.6736 8.6736 8.7565 8.7565 8.7813 8.7813 9.0844 9.0844 9.1967 9.1967 9.3148 9.3148 9.4324 9.4324 9.5333 9.5333 9.5586 9.5586 9.7638 9.7638 9.8794 9.8794 10.2608 10.2608 10.3012 10.3012 10.4662 10.4662 10.9546 10.9546 11.1044 11.1044 11.1641 11.1641 11.5243 11.5243 11.6894 11.6894 11.7344 11.7344 11.9850 11.9850 12.0380 12.0380 12.1173 12.1173 12.8536 12.8536 12.9703 12.9703 13.2947 13.2947 13.3146 13.3146 14.8359 14.8359 14.8714 14.8714 15.0310 15.0310 15.1210 15.1210 16.1726 16.1726 16.1763 16.1763 16.6825 16.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 19016 PWs) bands (ev): -68.5546 -68.5546 -68.5528 -68.5528 -68.5279 -68.5279 -68.5273 -68.5273 -38.3331 -38.3331 -38.3315 -38.3315 -38.2749 -38.2749 -38.2732 -38.2732 -37.1837 -37.1837 -37.1819 -37.1819 -37.0781 -37.0781 -37.0760 -37.0760 -37.0542 -37.0542 -37.0522 -37.0522 -37.0471 -37.0471 -37.0450 -37.0450 -22.9086 -22.9086 -22.9059 -22.9059 -22.4891 -22.4891 -22.4891 -22.4891 -8.0322 -8.0322 -7.9093 -7.9093 -7.2928 -7.2928 -6.9622 -6.9622 -6.9009 -6.9009 -6.8623 -6.8623 -6.8385 -6.8385 -6.8073 -6.8073 -6.5079 -6.5079 -6.5075 -6.5075 -6.4788 -6.4788 -6.4527 -6.4527 -5.6191 -5.6191 -5.6089 -5.6089 -5.2492 -5.2492 -5.1570 -5.1570 -4.6062 -4.6062 -4.5846 -4.5846 -4.5347 -4.5347 -4.4782 -4.4782 -4.1866 -4.1866 -4.1220 -4.1220 -4.1060 -4.1060 -4.0241 -4.0241 4.7713 4.7713 4.8360 4.8360 5.2244 5.2244 5.3796 5.3796 5.4488 5.4488 5.4967 5.4967 5.5852 5.5852 5.6623 5.6623 5.7500 5.7500 5.7914 5.7914 5.9126 5.9126 6.0457 6.0457 6.2105 6.2105 6.3080 6.3080 6.6081 6.6081 6.6343 6.6343 6.6572 6.6572 6.6840 6.6840 7.2323 7.2323 7.3322 7.3322 7.4965 7.4965 7.6400 7.6400 7.8314 7.8314 8.5179 8.5179 8.5893 8.5893 8.6671 8.6671 8.7997 8.7997 8.9141 8.9141 8.9220 8.9220 9.0413 9.0413 9.0756 9.0756 9.3354 9.3354 9.3913 9.3913 9.5029 9.5029 9.6748 9.6748 9.8316 9.8316 10.3513 10.3513 10.5852 10.5852 10.6798 10.6798 10.7871 10.7871 10.9527 10.9527 11.0118 11.0118 11.7361 11.7361 11.7803 11.7803 11.8212 11.8212 11.9178 11.9178 11.9567 11.9567 12.0244 12.0244 13.0159 13.0159 13.0497 13.0497 13.2282 13.2282 13.2696 13.2696 14.7521 14.7521 14.8631 14.8631 14.9154 14.9154 15.0822 15.0822 16.4137 16.4137 16.4384 16.4384 16.7465 16.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18974 PWs) bands (ev): -68.5548 -68.5548 -68.5522 -68.5522 -68.5258 -68.5258 -68.5251 -68.5251 -38.3333 -38.3333 -38.3312 -38.3312 -38.2751 -38.2751 -38.2729 -38.2729 -37.1840 -37.1840 -37.1816 -37.1816 -37.0783 -37.0783 -37.0756 -37.0756 -37.0546 -37.0546 -37.0522 -37.0522 -37.0472 -37.0472 -37.0446 -37.0446 -22.9079 -22.9079 -22.9037 -22.9037 -22.4892 -22.4892 -22.4885 -22.4885 -8.0989 -8.0989 -7.7217 -7.7217 -7.6852 -7.6852 -7.0595 -7.0595 -7.0311 -7.0311 -6.9304 -6.9304 -6.8695 -6.8695 -6.7099 -6.7099 -6.6243 -6.6243 -6.5360 -6.5360 -6.5043 -6.5043 -6.5000 -6.5000 -5.5388 -5.5388 -5.4765 -5.4765 -5.1810 -5.1810 -5.0613 -5.0613 -4.5272 -4.5272 -4.4931 -4.4931 -4.3714 -4.3714 -4.3527 -4.3527 -4.1716 -4.1716 -4.0075 -4.0075 -3.9798 -3.9798 -3.9283 -3.9283 4.7540 4.7540 4.8624 4.8624 5.2578 5.2578 5.2891 5.2891 5.4341 5.4341 5.5089 5.5089 5.6444 5.6444 5.6557 5.6557 5.8299 5.8299 5.8629 5.8629 5.9790 5.9790 6.0758 6.0758 6.1883 6.1883 6.3365 6.3365 6.4280 6.4280 6.5183 6.5183 6.6960 6.6960 7.0027 7.0027 7.1499 7.1499 7.2188 7.2188 7.2550 7.2550 7.7644 7.7644 7.9238 7.9238 7.9987 7.9987 8.0547 8.0547 8.2427 8.2427 8.3133 8.3133 8.6132 8.6132 8.6710 8.6710 8.9205 8.9205 9.0453 9.0453 9.0954 9.0954 9.3345 9.3345 9.3414 9.3414 9.5255 9.5255 9.6962 9.6962 10.4260 10.4260 10.6097 10.6097 10.8853 10.8853 11.0924 11.0924 11.2956 11.2956 11.4869 11.4869 11.5044 11.5044 11.5446 11.5446 11.6818 11.6818 11.8795 11.8795 11.9769 11.9769 12.0163 12.0163 12.9387 12.9387 13.2767 13.2767 13.3501 13.3501 13.3677 13.3677 14.3747 14.3747 14.4055 14.4055 14.9764 14.9764 15.0531 15.0531 16.8128 16.8128 16.9072 16.9072 17.2136 17.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2653 0.2653 0.0908 0.0908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2000 ( 18970 PWs) bands (ev): -68.5533 -68.5533 -68.5524 -68.5524 -68.5262 -68.5262 -68.5255 -68.5255 -38.3328 -38.3328 -38.3317 -38.3317 -38.2746 -38.2746 -38.2735 -38.2735 -37.1834 -37.1834 -37.1822 -37.1822 -37.0777 -37.0777 -37.0763 -37.0763 -37.0539 -37.0539 -37.0526 -37.0526 -37.0466 -37.0466 -37.0452 -37.0452 -22.9069 -22.9069 -22.9048 -22.9048 -22.4891 -22.4891 -22.4887 -22.4887 -8.0670 -8.0670 -7.9450 -7.9450 -7.3759 -7.3759 -7.1132 -7.1132 -6.9927 -6.9927 -6.9333 -6.9333 -6.8816 -6.8816 -6.7930 -6.7930 -6.6280 -6.6280 -6.5818 -6.5818 -6.4972 -6.4972 -6.4963 -6.4963 -5.5147 -5.5147 -5.4853 -5.4853 -5.1423 -5.1423 -5.0840 -5.0840 -4.5056 -4.5056 -4.4895 -4.4895 -4.3810 -4.3810 -4.3698 -4.3698 -4.1298 -4.1298 -4.0420 -4.0420 -3.9761 -3.9761 -3.9345 -3.9345 4.8482 4.8482 4.9501 4.9501 5.1959 5.1959 5.2795 5.2795 5.3929 5.3929 5.4605 5.4605 5.4923 5.4923 5.5003 5.5003 5.8543 5.8543 5.9242 5.9242 6.0248 6.0248 6.1571 6.1571 6.2106 6.2106 6.3824 6.3824 6.5425 6.5425 6.6208 6.6208 6.6868 6.6868 6.7584 6.7584 7.0606 7.0606 7.3179 7.3179 7.3363 7.3363 7.6565 7.6565 7.8416 7.8416 8.0813 8.0813 8.1664 8.1664 8.2100 8.2100 8.3026 8.3026 8.5090 8.5090 8.8525 8.8525 8.8838 8.8838 9.0343 9.0343 9.2225 9.2225 9.2699 9.2699 9.3758 9.3758 9.4748 9.4748 9.5970 9.5970 10.3829 10.3829 10.5631 10.5631 11.0194 11.0194 11.1025 11.1025 11.2587 11.2587 11.2880 11.2880 11.6571 11.6571 11.7048 11.7048 11.7593 11.7593 11.8257 11.8257 11.8958 11.8958 11.9430 11.9430 13.0293 13.0293 13.2194 13.2194 13.2537 13.2537 13.3327 13.3327 14.3791 14.3791 14.4194 14.4194 15.0075 15.0075 15.1330 15.1330 16.9542 16.9542 16.9940 16.9940 17.1998 17.1998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18992 PWs) bands (ev): -68.5538 -68.5538 -68.5535 -68.5535 -68.5272 -68.5272 -68.5248 -68.5248 -38.3329 -38.3329 -38.3316 -38.3316 -38.2747 -38.2747 -38.2734 -38.2734 -37.1835 -37.1835 -37.1820 -37.1820 -37.0778 -37.0778 -37.0762 -37.0762 -37.0542 -37.0542 -37.0527 -37.0527 -37.0467 -37.0467 -37.0451 -37.0451 -22.9070 -22.9070 -22.9033 -22.9033 -22.4893 -22.4893 -22.4882 -22.4882 -8.1166 -8.1166 -7.7284 -7.7284 -7.7111 -7.7111 -7.1450 -7.1450 -7.0786 -7.0786 -6.9836 -6.9836 -6.8976 -6.8976 -6.7094 -6.7094 -6.6107 -6.6107 -6.5975 -6.5975 -6.5339 -6.5339 -6.5052 -6.5052 -5.4998 -5.4998 -5.4173 -5.4173 -5.1075 -5.1075 -5.0519 -5.0519 -4.4881 -4.4881 -4.4463 -4.4463 -4.2954 -4.2954 -4.2881 -4.2881 -4.1366 -4.1366 -3.9655 -3.9655 -3.9166 -3.9166 -3.8901 -3.8901 4.8212 4.8212 4.8235 4.8235 5.2273 5.2273 5.3907 5.3907 5.4376 5.4376 5.4625 5.4625 5.5051 5.5051 5.6521 5.6521 5.7886 5.7886 6.0086 6.0086 6.0134 6.0134 6.1096 6.1096 6.2247 6.2247 6.3124 6.3124 6.4066 6.4066 6.4293 6.4293 6.6885 6.6885 6.8453 6.8453 7.1077 7.1077 7.2785 7.2785 7.5211 7.5211 7.6834 7.6834 7.9180 7.9180 7.9341 7.9341 8.0105 8.0105 8.0331 8.0331 8.2212 8.2212 8.4003 8.4003 8.4924 8.4924 8.5946 8.5946 8.8970 8.8970 9.0791 9.0791 9.2433 9.2433 9.3054 9.3054 9.3317 9.3317 9.6615 9.6615 10.4699 10.4699 10.6889 10.6889 11.1800 11.1800 11.2837 11.2837 11.3530 11.3530 11.3533 11.3533 11.4158 11.4158 11.6822 11.6822 11.6935 11.6935 11.8117 11.8117 11.8599 11.8599 11.9362 11.9362 12.9763 12.9763 13.3947 13.3947 13.4047 13.4047 13.4213 13.4213 14.1354 14.1354 14.1913 14.1913 14.9567 14.9567 15.0296 15.0296 17.3467 17.3467 17.5926 17.5926 17.6078 17.6078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9854 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 18988 PWs) bands (ev): -68.5536 -68.5536 -68.5527 -68.5527 -68.5264 -68.5264 -68.5263 -68.5263 -38.3326 -38.3326 -38.3320 -38.3320 -38.2744 -38.2744 -38.2737 -38.2737 -37.1831 -37.1831 -37.1824 -37.1824 -37.0774 -37.0774 -37.0766 -37.0766 -37.0537 -37.0537 -37.0529 -37.0529 -37.0464 -37.0464 -37.0455 -37.0455 -22.9060 -22.9060 -22.9042 -22.9042 -22.4890 -22.4890 -22.4885 -22.4885 -8.0861 -8.0861 -7.9635 -7.9635 -7.4016 -7.4016 -7.1734 -7.1734 -7.0347 -7.0347 -6.9743 -6.9743 -6.9129 -6.9129 -6.7917 -6.7917 -6.6533 -6.6533 -6.6340 -6.6340 -6.5193 -6.5193 -6.5066 -6.5066 -5.4715 -5.4715 -5.4321 -5.4321 -5.0837 -5.0837 -5.0574 -5.0574 -4.4689 -4.4689 -4.4470 -4.4470 -4.3094 -4.3094 -4.3053 -4.3053 -4.0942 -4.0942 -4.0184 -4.0184 -3.8927 -3.8927 -3.8869 -3.8869 4.8655 4.8655 4.9076 4.9076 5.0998 5.0998 5.2444 5.2444 5.3799 5.3799 5.4659 5.4659 5.4940 5.4940 5.5005 5.5005 6.0024 6.0024 6.0660 6.0660 6.1331 6.1331 6.1369 6.1369 6.2314 6.2314 6.4631 6.4631 6.4927 6.4927 6.5850 6.5850 6.6777 6.6777 6.6978 6.6978 6.9656 6.9656 7.2831 7.2831 7.5109 7.5109 7.5895 7.5895 7.7299 7.7299 7.8527 7.8527 7.9618 7.9618 7.9870 7.9870 8.0187 8.0187 8.3078 8.3078 8.7706 8.7706 8.9502 8.9502 9.0802 9.0802 9.1353 9.1353 9.1620 9.1620 9.2779 9.2779 9.4508 9.4508 9.4810 9.4810 10.4236 10.4236 10.4996 10.4996 11.2557 11.2557 11.2853 11.2853 11.3576 11.3576 11.4116 11.4116 11.5347 11.5347 11.6732 11.6732 11.6960 11.6960 11.7830 11.7830 11.8051 11.8051 11.8757 11.8757 13.0439 13.0439 13.2410 13.2410 13.5129 13.5129 13.5220 13.5220 14.0295 14.0295 14.0545 14.0545 15.0891 15.0891 15.1149 15.1149 17.2916 17.2916 17.3167 17.3167 17.5668 17.5668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9892 0.9892 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18985 PWs) bands (ev): -68.5538 -68.5538 -68.5528 -68.5528 -68.5268 -68.5268 -68.5258 -68.5258 -38.3335 -38.3335 -38.3310 -38.3310 -38.2753 -38.2753 -38.2728 -38.2728 -37.1842 -37.1842 -37.1814 -37.1814 -37.0785 -37.0785 -37.0754 -37.0754 -37.0547 -37.0547 -37.0520 -37.0520 -37.0474 -37.0474 -37.0444 -37.0444 -22.9084 -22.9084 -22.9040 -22.9040 -22.4891 -22.4891 -22.4887 -22.4887 -8.0818 -8.0818 -7.7192 -7.7192 -7.6788 -7.6788 -7.0642 -7.0642 -6.9833 -6.9833 -6.8988 -6.8988 -6.8152 -6.8152 -6.7200 -6.7200 -6.6621 -6.6621 -6.5307 -6.5307 -6.4900 -6.4900 -6.4406 -6.4406 -5.5570 -5.5570 -5.5108 -5.5108 -5.2158 -5.2158 -5.0711 -5.0711 -4.5473 -4.5473 -4.5138 -4.5138 -4.4144 -4.4144 -4.3899 -4.3899 -4.1806 -4.1806 -4.0554 -4.0554 -3.9900 -3.9900 -3.9488 -3.9488 4.7325 4.7325 4.9440 4.9440 5.1117 5.1117 5.3247 5.3247 5.4308 5.4308 5.5096 5.5096 5.6370 5.6370 5.7627 5.7627 5.8497 5.8497 5.8815 5.8815 5.9621 5.9621 6.0576 6.0576 6.1638 6.1638 6.2849 6.2849 6.4251 6.4251 6.5041 6.5041 6.8202 6.8202 6.9418 6.9418 7.0073 7.0073 7.2735 7.2735 7.2964 7.2964 7.7890 7.7890 7.8033 7.8033 8.0641 8.0641 8.2523 8.2523 8.3057 8.3057 8.3917 8.3917 8.6851 8.6851 8.9422 8.9422 9.0459 9.0459 9.0601 9.0601 9.1664 9.1664 9.1939 9.1939 9.3728 9.3728 9.6299 9.6299 9.6388 9.6388 10.5519 10.5519 10.6195 10.6195 10.6775 10.6775 10.9973 10.9973 11.2456 11.2456 11.3949 11.3949 11.5451 11.5451 11.5826 11.5826 11.6856 11.6856 11.9393 11.9393 11.9775 11.9775 12.0416 12.0416 12.8700 12.8700 13.2329 13.2329 13.2421 13.2421 13.4440 13.4440 14.5096 14.5096 14.5248 14.5248 14.9924 14.9924 15.0442 15.0442 16.6004 16.6004 16.7286 16.7286 17.0986 17.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0050 0.0050 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 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 0.2000 ( 18957 PWs) bands (ev): -68.5528 -68.5528 -68.5519 -68.5519 -68.5266 -68.5266 -68.5250 -68.5250 -38.3328 -38.3328 -38.3317 -38.3317 -38.2746 -38.2746 -38.2734 -38.2734 -37.1834 -37.1834 -37.1821 -37.1821 -37.0778 -37.0778 -37.0762 -37.0762 -37.0540 -37.0540 -37.0525 -37.0525 -37.0467 -37.0467 -37.0452 -37.0452 -22.9073 -22.9073 -22.9051 -22.9051 -22.4890 -22.4890 -22.4888 -22.4888 -8.0515 -8.0515 -7.9347 -7.9347 -7.3733 -7.3733 -7.1101 -7.1101 -6.9609 -6.9609 -6.9046 -6.9046 -6.8372 -6.8372 -6.8053 -6.8053 -6.6329 -6.6329 -6.5700 -6.5700 -6.4824 -6.4824 -6.4587 -6.4587 -5.5401 -5.5401 -5.5070 -5.5070 -5.1743 -5.1743 -5.1005 -5.1005 -4.5231 -4.5231 -4.5047 -4.5047 -4.4230 -4.4230 -4.4094 -4.4094 -4.1407 -4.1407 -4.0536 -4.0536 -4.0165 -4.0165 -3.9651 -3.9651 4.8412 4.8412 5.0006 5.0006 5.1831 5.1831 5.2475 5.2475 5.4119 5.4119 5.4623 5.4623 5.5540 5.5540 5.5988 5.5988 5.7486 5.7486 5.7826 5.7826 6.0131 6.0131 6.1146 6.1146 6.2543 6.2543 6.3485 6.3485 6.5772 6.5772 6.6256 6.6256 6.6794 6.6794 6.7513 6.7513 7.1068 7.1068 7.3207 7.3207 7.3654 7.3654 7.6431 7.6431 7.8608 7.8608 8.1457 8.1457 8.2395 8.2395 8.3373 8.3373 8.6289 8.6289 8.7485 8.7485 8.8781 8.8781 8.9025 8.9025 8.9761 8.9761 8.9970 8.9970 9.3260 9.3260 9.3651 9.3651 9.5045 9.5045 9.6193 9.6193 10.5100 10.5100 10.7334 10.7334 10.8466 10.8466 10.8691 10.8691 11.2137 11.2137 11.2477 11.2477 11.6968 11.6968 11.7172 11.7172 11.7812 11.7812 11.8776 11.8776 11.9055 11.9055 11.9685 11.9685 13.0009 13.0009 13.1556 13.1556 13.2306 13.2306 13.3062 13.3062 14.5867 14.5867 14.5985 14.5985 14.9687 14.9687 15.0155 15.0155 16.7939 16.7939 16.8533 16.8534 17.0840 17.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18977 PWs) bands (ev): -68.5544 -68.5544 -68.5521 -68.5521 -68.5265 -68.5265 -68.5249 -68.5249 -38.3329 -38.3329 -38.3316 -38.3316 -38.2747 -38.2747 -38.2734 -38.2734 -37.1835 -37.1835 -37.1821 -37.1821 -37.0778 -37.0778 -37.0762 -37.0762 -37.0541 -37.0541 -37.0527 -37.0527 -37.0466 -37.0466 -37.0450 -37.0450 -22.9070 -22.9070 -22.9033 -22.9033 -22.4891 -22.4891 -22.4884 -22.4884 -8.0769 -8.0769 -7.7959 -7.7959 -7.6743 -7.6743 -7.2681 -7.2681 -7.0333 -7.0333 -6.9666 -6.9666 -6.8118 -6.8118 -6.7189 -6.7189 -6.7161 -6.7161 -6.6289 -6.6289 -6.4696 -6.4696 -6.4424 -6.4424 -5.4894 -5.4894 -5.4227 -5.4227 -5.1224 -5.1224 -5.0422 -5.0422 -4.4823 -4.4823 -4.4239 -4.4239 -4.3172 -4.3172 -4.3078 -4.3078 -4.1072 -4.1072 -3.9800 -3.9800 -3.9333 -3.9333 -3.8948 -3.8948 4.8500 4.8500 4.9887 4.9887 5.2022 5.2022 5.3069 5.3069 5.4272 5.4272 5.5010 5.5010 5.5253 5.5253 5.6021 5.6021 5.7805 5.7805 5.9265 5.9265 6.0613 6.0613 6.0953 6.0953 6.1903 6.1903 6.2243 6.2243 6.3532 6.3532 6.3846 6.3846 6.7020 6.7020 6.9879 6.9879 7.0077 7.0077 7.2701 7.2701 7.6552 7.6552 7.7748 7.7748 7.8464 7.8464 7.9039 7.9039 7.9284 7.9284 8.2147 8.2147 8.2901 8.2901 8.4738 8.4738 8.5297 8.5297 8.6840 8.6840 8.9287 8.9287 8.9555 8.9555 9.0496 9.0496 9.2003 9.2003 9.3384 9.3384 9.5580 9.5580 10.6825 10.6825 10.8643 10.8643 11.0099 11.0099 11.2033 11.2033 11.3319 11.3319 11.3516 11.3516 11.4833 11.4833 11.6205 11.6205 11.6996 11.6996 11.8026 11.8026 11.9071 11.9071 11.9414 11.9414 12.8522 12.8522 13.0512 13.0512 13.5550 13.5550 13.6984 13.6984 14.1739 14.1739 14.2035 14.2035 14.9670 14.9670 14.9832 14.9832 17.1803 17.1803 17.5179 17.5179 17.5646 17.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3199 0.3199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 18974 PWs) bands (ev): -68.5536 -68.5536 -68.5525 -68.5525 -68.5261 -68.5261 -68.5254 -68.5254 -38.3325 -38.3325 -38.3320 -38.3320 -38.2744 -38.2744 -38.2737 -38.2737 -37.1831 -37.1831 -37.1824 -37.1824 -37.0774 -37.0774 -37.0766 -37.0766 -37.0537 -37.0537 -37.0529 -37.0529 -37.0463 -37.0463 -37.0455 -37.0455 -22.9061 -22.9061 -22.9042 -22.9042 -22.4889 -22.4889 -22.4886 -22.4886 -8.0588 -8.0588 -7.9622 -7.9622 -7.4384 -7.4384 -7.2587 -7.2587 -7.0241 -7.0241 -6.9591 -6.9591 -6.8221 -6.8221 -6.7817 -6.7817 -6.7332 -6.7332 -6.6803 -6.6803 -6.4665 -6.4665 -6.4524 -6.4524 -5.4738 -5.4738 -5.4211 -5.4211 -5.0996 -5.0996 -5.0507 -5.0507 -4.4585 -4.4585 -4.4251 -4.4251 -4.3435 -4.3435 -4.3097 -4.3097 -4.0799 -4.0799 -4.0156 -4.0156 -3.9144 -3.9144 -3.8943 -3.8943 4.8765 4.8765 5.0044 5.0044 5.1352 5.1352 5.2931 5.2931 5.3369 5.3369 5.4226 5.4226 5.5240 5.5240 5.5643 5.5643 5.8158 5.8158 5.9435 5.9435 6.0906 6.0906 6.1140 6.1140 6.1945 6.1945 6.4437 6.4437 6.5445 6.5445 6.5670 6.5670 6.6515 6.6515 6.7744 6.7744 7.1057 7.1057 7.2863 7.2863 7.4135 7.4135 7.6097 7.6097 7.8086 7.8086 7.8904 7.8904 8.0091 8.0091 8.0247 8.0247 8.2087 8.2087 8.4121 8.4121 8.7638 8.7638 8.8157 8.8157 8.8738 8.8738 8.9853 8.9853 9.2115 9.2115 9.2344 9.2344 9.3708 9.3708 9.4214 9.4214 10.6289 10.6289 10.7159 10.7159 11.0716 11.0716 11.1338 11.1338 11.3922 11.3922 11.4546 11.4546 11.5752 11.5752 11.6390 11.6390 11.7216 11.7216 11.7692 11.7692 11.8459 11.8459 11.8783 11.8783 12.9729 12.9729 13.0668 13.0668 13.5433 13.5433 13.6141 13.6141 14.1969 14.1969 14.2403 14.2403 14.9465 14.9465 14.9798 14.9798 17.2276 17.2276 17.3735 17.3735 17.5339 17.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.7948 0.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18978 PWs) bands (ev): -68.5530 -68.5530 -68.5530 -68.5530 -68.5258 -68.5258 -68.5258 -68.5258 -38.3323 -38.3323 -38.3323 -38.3323 -38.2740 -38.2740 -38.2740 -38.2740 -37.1828 -37.1828 -37.1828 -37.1828 -37.0771 -37.0771 -37.0769 -37.0769 -37.0537 -37.0537 -37.0532 -37.0532 -37.0461 -37.0461 -37.0455 -37.0455 -22.9065 -22.9065 -22.9031 -22.9031 -22.4887 -22.4887 -22.4887 -22.4887 -7.9654 -7.9654 -7.9603 -7.9603 -7.5466 -7.5466 -7.4875 -7.4875 -7.0494 -7.0494 -6.9509 -6.9509 -6.7685 -6.7685 -6.7580 -6.7580 -6.7436 -6.7436 -6.6814 -6.6814 -6.4232 -6.4232 -6.4174 -6.4174 -5.4611 -5.4611 -5.4015 -5.4015 -5.0889 -5.0889 -5.0406 -5.0406 -4.4521 -4.4521 -4.3676 -4.3676 -4.3234 -4.3234 -4.2908 -4.2908 -4.0196 -4.0196 -4.0127 -4.0127 -3.9341 -3.9341 -3.8676 -3.8676 5.0314 5.0314 5.0326 5.0326 5.2829 5.2829 5.2867 5.2867 5.4130 5.4130 5.4861 5.4861 5.4993 5.4993 5.5348 5.5348 5.7419 5.7419 5.7439 5.7439 6.0091 6.0091 6.1519 6.1519 6.1523 6.1523 6.2615 6.2615 6.2642 6.2642 6.4927 6.4927 6.5139 6.5139 6.9135 6.9135 6.9941 6.9941 7.6093 7.6093 7.6104 7.6104 7.6704 7.6704 7.8416 7.8416 7.8472 7.8472 8.1033 8.1033 8.3620 8.3620 8.3666 8.3666 8.3762 8.3762 8.4516 8.4516 8.6688 8.6688 8.6879 8.6879 8.8172 8.8172 8.8219 8.8219 9.1695 9.1695 9.1717 9.1717 9.4626 9.4626 11.0377 11.0377 11.0557 11.0557 11.0572 11.0572 11.2315 11.2315 11.2451 11.2451 11.2519 11.2519 11.3500 11.3500 11.6782 11.6782 11.7239 11.7239 11.7996 11.7996 11.8074 11.8074 11.9468 11.9468 12.7712 12.7712 12.8221 12.8221 13.8891 13.8891 13.9037 13.9037 14.0137 14.0137 14.0290 14.0290 14.9210 14.9210 14.9703 14.9703 17.5451 17.5451 17.5462 17.5462 17.7178 17.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2000 ( 18960 PWs) bands (ev): -68.5535 -68.5535 -68.5535 -68.5535 -68.5245 -68.5245 -68.5245 -68.5245 -38.3322 -38.3322 -38.3322 -38.3322 -38.2741 -38.2741 -38.2741 -38.2741 -37.1828 -37.1828 -37.1827 -37.1827 -37.0771 -37.0771 -37.0769 -37.0769 -37.0535 -37.0535 -37.0532 -37.0532 -37.0461 -37.0461 -37.0457 -37.0457 -22.9056 -22.9056 -22.9039 -22.9039 -22.4887 -22.4887 -22.4887 -22.4887 -8.0063 -8.0063 -7.9993 -7.9993 -7.4576 -7.4576 -7.3912 -7.3912 -7.0241 -7.0241 -6.9470 -6.9470 -6.8169 -6.8169 -6.8094 -6.8094 -6.7632 -6.7632 -6.7240 -6.7240 -6.4270 -6.4270 -6.4200 -6.4200 -5.4561 -5.4561 -5.3884 -5.3884 -5.0832 -5.0832 -5.0349 -5.0349 -4.4218 -4.4218 -4.3665 -4.3665 -4.3570 -4.3570 -4.2915 -4.2915 -4.0370 -4.0370 -4.0058 -4.0058 -3.9048 -3.9048 -3.8751 -3.8751 4.9384 4.9384 4.9420 4.9420 5.2805 5.2805 5.3152 5.3152 5.3533 5.3533 5.3556 5.3556 5.6556 5.6556 5.6703 5.6703 5.6773 5.6773 5.6917 5.6917 6.0734 6.0734 6.0740 6.0740 6.1851 6.1851 6.4620 6.4620 6.4710 6.4710 6.5775 6.5775 6.7103 6.7103 6.7150 6.7150 7.2562 7.2562 7.3839 7.3839 7.3876 7.3876 7.5123 7.5123 7.8822 7.8822 7.8871 7.8871 8.0659 8.0659 8.1983 8.1983 8.2055 8.2055 8.3302 8.3302 8.3878 8.3878 8.3953 8.3953 8.7526 8.7526 9.1508 9.1508 9.1613 9.1613 9.2252 9.2252 9.2557 9.2557 9.2613 9.2613 10.8990 10.8990 10.9199 10.9199 11.0151 11.0151 11.0532 11.0532 11.4216 11.4216 11.4381 11.4381 11.6233 11.6233 11.6352 11.6352 11.6616 11.6616 11.7635 11.7635 11.7810 11.7810 11.8738 11.8738 12.9182 12.9182 12.9504 12.9504 13.8791 13.8791 13.8936 13.8936 14.0806 14.0806 14.0948 14.0948 14.8001 14.8001 14.8281 14.8281 17.4698 17.4698 17.4710 17.4710 17.7729 17.7732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9778 0.9778 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.4730 ev ! total energy = -1490.56942267 Ry Harris-Foulkes estimate = -1490.56942268 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -729.68925481 Ry hartree contribution = 457.90268490 Ry xc contribution = -254.16714044 Ry ewald contribution = -964.61516188 Ry smearing contrib. (-TS) = -0.00055044 Ry convergence has been achieved in 17 iterations Writing output data file SrMnO3.save init_run : 7.46s CPU 7.61s WALL ( 1 calls) electrons : 441.82s CPU 445.18s WALL ( 1 calls) Called by init_run: wfcinit : 7.05s CPU 7.13s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 392.26s CPU 394.50s WALL ( 17 calls) sum_band : 47.32s CPU 47.67s WALL ( 17 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.17s CPU 0.16s WALL ( 18 calls) newd : 1.84s CPU 1.86s WALL ( 18 calls) mix_rho : 0.17s CPU 0.18s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.56s WALL ( 490 calls) cegterg : 385.01s CPU 387.12s WALL ( 238 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.85s WALL ( 238 calls) addusdens : 0.63s CPU 0.63s WALL ( 17 calls) Called by *egterg: h_psi : 223.31s CPU 225.34s WALL ( 1189 calls) s_psi : 14.82s CPU 14.84s WALL ( 1189 calls) g_psi : 0.28s CPU 0.26s WALL ( 937 calls) cdiaghg : 108.17s CPU 108.42s WALL ( 1175 calls) cegterg:over : 17.23s CPU 17.27s WALL ( 937 calls) cegterg:upda : 12.63s CPU 12.61s WALL ( 937 calls) cegterg:last : 4.78s CPU 4.75s WALL ( 238 calls) cdiaghg:chol : 4.32s CPU 4.39s WALL ( 1175 calls) cdiaghg:inve : 3.79s CPU 3.82s WALL ( 1175 calls) cdiaghg:para : 7.96s CPU 7.96s WALL ( 2350 calls) Called by h_psi: h_psi:vloc : 188.98s CPU 190.90s WALL ( 1189 calls) h_psi:vnl : 33.74s CPU 33.78s WALL ( 1189 calls) add_vuspsi : 16.48s CPU 16.53s WALL ( 1189 calls) General routines calbec : 23.74s CPU 23.74s WALL ( 1427 calls) fft : 0.51s CPU 0.50s WALL ( 542 calls) ffts : 0.12s CPU 0.12s WALL ( 140 calls) fftw : 219.60s CPU 221.82s WALL ( 608476 calls) interpolate : 0.23s CPU 0.24s WALL ( 140 calls) Parallel routines fft_scatter : 147.39s CPU 148.65s WALL ( 609158 calls) PWSCF : 7m46.69s CPU 7m52.99s WALL This run was terminated on: 7:42:46 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=