Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:29:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 31 8 2021 2021 286 Max 32 32 9 2034 2034 297 Sum 2299 2299 637 145973 145973 21037 bravais-lattice index = 14 lattice parameter (alat) = 10.2121 a.u. unit-cell volume = 1510.0904 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.212079 celldm(2)= 1.000000 celldm(3)= 1.637306 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 1.637306 ) 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 0.610759 ) PseudoPot. # 1 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. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Mn 15.00 54.93800 Mn( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 ) ( 0.8186528 ) 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 0.2035865), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2035865), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2035865), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2035865), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2035865), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2035865), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2035865), 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: 145973 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 532, 196) NL pseudopotentials 1.66 Mb ( 266, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2021) G-vector shells 0.01 Mb ( 953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.36 Mb ( 532, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.44 Mb ( 408, 2, 196) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 163.97955, renormalised to 164.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 66.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 30.8 secs total energy = -1968.07067753 Ry Harris-Foulkes estimate = -1973.83101256 Ry estimated scf accuracy < 7.05123748 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 4.1 total cpu time spent up to now is 58.7 secs total energy = -1965.10781490 Ry Harris-Foulkes estimate = -1985.98956778 Ry estimated scf accuracy < 77.67206883 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 3.8 total cpu time spent up to now is 82.5 secs total energy = -1971.27501708 Ry Harris-Foulkes estimate = -1974.21215599 Ry estimated scf accuracy < 45.70362579 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 3.4 total cpu time spent up to now is 99.7 secs total energy = -1972.46229821 Ry Harris-Foulkes estimate = -1972.50051821 Ry estimated scf accuracy < 0.11346721 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 6.1 total cpu time spent up to now is 133.6 secs total energy = -1972.56534507 Ry Harris-Foulkes estimate = -1972.60796729 Ry estimated scf accuracy < 0.57861143 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 2.6 total cpu time spent up to now is 150.4 secs total energy = -1972.57880349 Ry Harris-Foulkes estimate = -1972.58119320 Ry estimated scf accuracy < 0.03854009 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 2.0 total cpu time spent up to now is 165.6 secs total energy = -1972.57988685 Ry Harris-Foulkes estimate = -1972.58043435 Ry estimated scf accuracy < 0.00315515 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 5.1 total cpu time spent up to now is 192.0 secs total energy = -1972.58059252 Ry Harris-Foulkes estimate = -1972.58112119 Ry estimated scf accuracy < 0.00283928 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 2.9 total cpu time spent up to now is 208.7 secs total energy = -1972.58082556 Ry Harris-Foulkes estimate = -1972.58086359 Ry estimated scf accuracy < 0.00028117 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.9 total cpu time spent up to now is 227.9 secs total energy = -1972.58087132 Ry Harris-Foulkes estimate = -1972.58087926 Ry estimated scf accuracy < 0.00013075 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-08, avg # of iterations = 1.0 total cpu time spent up to now is 242.0 secs total energy = -1972.58087274 Ry Harris-Foulkes estimate = -1972.58087448 Ry estimated scf accuracy < 0.00002110 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.4 total cpu time spent up to now is 260.9 secs total energy = -1972.58087313 Ry Harris-Foulkes estimate = -1972.58087382 Ry estimated scf accuracy < 0.00000526 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 4.4 total cpu time spent up to now is 281.4 secs total energy = -1972.58087386 Ry Harris-Foulkes estimate = -1972.58087391 Ry estimated scf accuracy < 0.00000035 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 3.3 total cpu time spent up to now is 298.9 secs total energy = -1972.58087389 Ry Harris-Foulkes estimate = -1972.58087390 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 4.5 total cpu time spent up to now is 320.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18341 PWs) bands (ev): -65.5384 -65.5384 -65.5310 -65.5310 -65.5056 -65.5056 -65.5056 -65.5056 -65.5032 -65.5032 -65.5032 -65.5032 -65.4923 -65.4923 -65.4889 -65.4889 -35.2985 -35.2985 -35.2950 -35.2950 -35.2789 -35.2789 -35.2780 -35.2780 -35.2626 -35.2626 -35.2376 -35.2376 -35.2084 -35.2084 -35.1836 -35.1836 -34.1615 -34.1615 -34.1576 -34.1576 -34.1260 -34.1260 -34.1114 -34.1114 -34.0805 -34.0805 -34.0584 -34.0584 -34.0548 -34.0548 -34.0274 -34.0274 -34.0024 -34.0024 -33.9980 -33.9980 -33.9823 -33.9823 -33.9755 -33.9755 -33.9623 -33.9623 -33.9582 -33.9582 -33.9564 -33.9564 -33.9520 -33.9520 -28.8792 -28.8792 -28.8494 -28.8494 -28.7937 -28.7937 -28.7645 -28.7645 -10.0020 -10.0020 -9.9443 -9.9443 -9.8123 -9.8123 -9.7169 -9.7169 -8.6333 -8.6333 -8.6024 -8.6024 -8.5958 -8.5958 -8.4627 -8.4627 -8.3799 -8.3799 -8.2678 -8.2678 -8.2660 -8.2660 -8.2261 -8.2261 7.0137 7.0137 8.7546 8.7546 9.3736 9.3736 10.2290 10.2290 10.5728 10.5728 10.5853 10.5853 10.6494 10.6494 10.6735 10.6735 10.6815 10.6815 10.6915 10.6915 11.1212 11.1212 11.1550 11.1550 11.3897 11.3897 11.4000 11.4000 11.6208 11.6208 11.6271 11.6271 11.7304 11.7304 11.7400 11.7400 11.8365 11.8365 11.9297 11.9297 11.9308 11.9308 12.0265 12.0265 12.0334 12.0334 12.3655 12.3655 12.4392 12.4392 12.4551 12.4551 13.0654 13.0654 13.0828 13.0828 13.1243 13.1243 13.1777 13.1777 13.2189 13.2189 13.2193 13.2193 13.2296 13.2296 13.2453 13.2453 13.2561 13.2561 13.2620 13.2620 13.2750 13.2750 13.3302 13.3302 13.3492 13.3492 13.4884 13.4884 13.5136 13.5136 13.5276 13.5276 13.5926 13.5926 13.6258 13.6258 13.7314 13.7314 13.9417 13.9417 14.0360 14.0360 14.0440 14.0440 14.4339 14.4343 14.4611 14.4611 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 0.0182 0.0182 0.0051 0.0051 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 18258 PWs) bands (ev): -65.5339 -65.5339 -65.5312 -65.5312 -65.5037 -65.5037 -65.5037 -65.5037 -65.4995 -65.4995 -65.4995 -65.4995 -65.4913 -65.4913 -65.4861 -65.4861 -35.2977 -35.2977 -35.2959 -35.2959 -35.2787 -35.2787 -35.2782 -35.2782 -35.2578 -35.2578 -35.2463 -35.2463 -35.1996 -35.1996 -35.1881 -35.1881 -34.1609 -34.1609 -34.1590 -34.1590 -34.1209 -34.1209 -34.1137 -34.1137 -34.0769 -34.0769 -34.0652 -34.0652 -34.0527 -34.0527 -34.0384 -34.0384 -33.9904 -33.9904 -33.9901 -33.9901 -33.9843 -33.9843 -33.9720 -33.9720 -33.9708 -33.9708 -33.9610 -33.9610 -33.9547 -33.9547 -33.9526 -33.9526 -28.8733 -28.8733 -28.8590 -28.8590 -28.7842 -28.7842 -28.7702 -28.7702 -9.9913 -9.9913 -9.9641 -9.9641 -9.7833 -9.7833 -9.7372 -9.7372 -8.6246 -8.6246 -8.6059 -8.6059 -8.5764 -8.5764 -8.5132 -8.5132 -8.3363 -8.3363 -8.2869 -8.2869 -8.2553 -8.2553 -8.2354 -8.2354 7.2786 7.2786 7.9994 7.9994 10.0077 10.0077 10.2165 10.2165 10.4593 10.4593 10.6092 10.6092 10.6231 10.6231 10.6616 10.6616 10.6795 10.6795 10.7414 10.7414 11.1075 11.1075 11.3740 11.3740 11.4690 11.4690 11.4797 11.4797 11.6270 11.6270 11.6277 11.6277 11.6990 11.6990 11.7018 11.7018 11.8023 11.8023 11.8039 11.8039 12.0385 12.0385 12.2422 12.2422 12.2458 12.2458 12.4882 12.4882 12.5163 12.5163 12.5271 12.5271 12.7303 12.7303 12.7415 12.7415 12.8258 12.8258 12.8302 12.8302 12.8587 12.8587 12.8592 12.8592 13.2633 13.2633 13.2654 13.2654 13.2876 13.2876 13.2944 13.2944 13.3487 13.3487 13.3496 13.3496 13.4635 13.4635 13.4650 13.4650 13.4974 13.4974 13.5016 13.5016 13.9048 13.9048 13.9274 13.9274 14.0834 14.0834 14.2762 14.2762 14.3468 14.3468 14.3507 14.3507 14.3727 14.3728 14.4009 14.4009 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 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0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 18241 PWs) bands (ev): -65.5348 -65.5348 -65.5275 -65.5275 -65.5040 -65.5040 -65.5021 -65.5021 -65.5021 -65.5021 -65.5007 -65.5007 -65.4910 -65.4910 -65.4845 -65.4845 -35.2948 -35.2948 -35.2928 -35.2928 -35.2786 -35.2786 -35.2766 -35.2766 -35.2587 -35.2587 -35.2376 -35.2376 -35.2124 -35.2124 -35.1874 -35.1874 -34.1569 -34.1569 -34.1544 -34.1544 -34.1230 -34.1230 -34.1095 -34.1095 -34.0786 -34.0786 -34.0574 -34.0574 -34.0544 -34.0544 -34.0275 -34.0275 -34.0046 -34.0046 -33.9996 -33.9996 -33.9861 -33.9861 -33.9796 -33.9796 -33.9688 -33.9688 -33.9603 -33.9603 -33.9554 -33.9554 -33.9517 -33.9517 -28.8740 -28.8740 -28.8443 -28.8443 -28.7986 -28.7986 -28.7696 -28.7696 -9.9923 -9.9923 -9.9348 -9.9348 -9.8255 -9.8255 -9.7353 -9.7353 -8.6263 -8.6263 -8.6026 -8.6026 -8.5907 -8.5907 -8.4452 -8.4452 -8.3948 -8.3948 -8.2748 -8.2748 -8.2607 -8.2607 -8.2292 -8.2292 7.2512 7.2512 8.8946 8.8946 9.5413 9.5413 10.3113 10.3113 10.3731 10.3731 10.5664 10.5664 10.5848 10.5848 10.6687 10.6687 10.8188 10.8188 10.8894 10.8894 11.1394 11.1394 11.2973 11.2973 11.3546 11.3546 11.4247 11.4247 11.6039 11.6039 11.6739 11.6739 11.7452 11.7452 11.8255 11.8255 11.9098 11.9098 11.9345 11.9345 11.9724 11.9724 11.9984 11.9984 12.0157 12.0157 12.1935 12.1935 12.3179 12.3179 12.4006 12.4006 12.6203 12.6203 12.7806 12.7806 12.8228 12.8228 12.8568 12.8568 12.9426 12.9426 12.9846 12.9846 13.0920 13.0920 13.1826 13.1826 13.2292 13.2292 13.2549 13.2549 13.3664 13.3664 13.3875 13.3875 13.4318 13.4318 13.4702 13.4702 13.5948 13.5948 13.6488 13.6488 13.6991 13.6991 13.7887 13.7887 13.8249 13.8249 13.9250 13.9250 13.9903 13.9903 14.0310 14.0310 14.1404 14.1404 14.5928 14.5928 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 0.9936 0.9936 0.8754 0.8754 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 18269 PWs) bands (ev): -65.5338 -65.5338 -65.5301 -65.5301 -65.5046 -65.5046 -65.5031 -65.5031 -65.5021 -65.5021 -65.5017 -65.5017 -65.4900 -65.4900 -65.4865 -65.4865 -35.2943 -35.2943 -35.2933 -35.2933 -35.2779 -35.2779 -35.2769 -35.2769 -35.2554 -35.2554 -35.2458 -35.2458 -35.2034 -35.2034 -35.1919 -35.1919 -34.1566 -34.1566 -34.1554 -34.1554 -34.1186 -34.1186 -34.1118 -34.1118 -34.0755 -34.0755 -34.0647 -34.0647 -34.0514 -34.0514 -34.0379 -34.0379 -33.9961 -33.9961 -33.9921 -33.9921 -33.9884 -33.9884 -33.9759 -33.9759 -33.9720 -33.9720 -33.9629 -33.9629 -33.9554 -33.9554 -33.9537 -33.9537 -28.8683 -28.8683 -28.8543 -28.8543 -28.7888 -28.7888 -28.7751 -28.7751 -9.9819 -9.9819 -9.9550 -9.9550 -9.7972 -9.7972 -9.7539 -9.7539 -8.6236 -8.6236 -8.6084 -8.6084 -8.5643 -8.5643 -8.5000 -8.5000 -8.3457 -8.3457 -8.2939 -8.2939 -8.2528 -8.2528 -8.2358 -8.2358 7.5061 7.5061 8.1956 8.1956 10.1087 10.1087 10.2977 10.2977 10.4097 10.4097 10.4799 10.4799 10.6348 10.6348 10.6489 10.6489 10.8056 10.8056 10.8754 10.8754 11.1131 11.1131 11.3458 11.3458 11.4327 11.4327 11.5103 11.5103 11.5989 11.5989 11.6699 11.6699 11.6912 11.6912 11.7429 11.7429 11.7643 11.7643 11.8250 11.8250 12.0152 12.0152 12.2552 12.2552 12.2615 12.2615 12.3155 12.3155 12.4244 12.4244 12.4371 12.4371 12.5678 12.5678 12.6478 12.6478 12.6688 12.6688 12.7337 12.7337 12.7612 12.7612 12.8333 12.8333 13.0695 13.0695 13.1303 13.1303 13.1765 13.1765 13.1873 13.1873 13.2752 13.2752 13.3292 13.3292 13.3426 13.3426 13.4340 13.4340 13.5172 13.5172 13.5815 13.5815 13.7222 13.7222 13.8568 13.8568 13.9588 13.9588 13.9894 13.9894 14.2059 14.2059 14.3108 14.3108 14.4733 14.4733 14.5678 14.5678 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 0.0135 0.0135 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18247 PWs) bands (ev): -65.5303 -65.5303 -65.5221 -65.5221 -65.5094 -65.5094 -65.5071 -65.5071 -65.5023 -65.5023 -65.5009 -65.5009 -65.4916 -65.4916 -65.4840 -65.4840 -35.2896 -35.2896 -35.2878 -35.2878 -35.2800 -35.2800 -35.2680 -35.2680 -35.2492 -35.2492 -35.2378 -35.2378 -35.2228 -35.2228 -35.1971 -35.1971 -34.1524 -34.1524 -34.1436 -34.1436 -34.1152 -34.1152 -34.1029 -34.1029 -34.0773 -34.0773 -34.0536 -34.0536 -34.0527 -34.0527 -34.0300 -34.0300 -34.0152 -34.0152 -34.0049 -34.0049 -33.9930 -33.9930 -33.9855 -33.9855 -33.9769 -33.9769 -33.9649 -33.9649 -33.9599 -33.9599 -33.9487 -33.9487 -28.8606 -28.8606 -28.8314 -28.8314 -28.8114 -28.8114 -28.7827 -28.7827 -9.9670 -9.9670 -9.9088 -9.9088 -9.8579 -9.8579 -9.7788 -9.7788 -8.6374 -8.6374 -8.5777 -8.5777 -8.5714 -8.5714 -8.4364 -8.4364 -8.4020 -8.4020 -8.2889 -8.2889 -8.2647 -8.2647 -8.2264 -8.2264 7.9080 7.9080 9.2506 9.2506 9.9200 9.9200 9.9498 9.9498 10.1581 10.1581 10.6525 10.6525 10.6626 10.6626 10.6962 10.6962 11.0121 11.0121 11.0406 11.0406 11.2817 11.2817 11.4162 11.4162 11.4460 11.4460 11.5027 11.5027 11.5051 11.5051 11.6869 11.6869 11.7649 11.7649 11.8246 11.8246 11.9091 11.9091 11.9540 11.9540 12.0144 12.0144 12.0186 12.0186 12.0305 12.0305 12.0969 12.0969 12.1179 12.1179 12.1567 12.1567 12.2140 12.2140 12.3229 12.3229 12.4004 12.4004 12.4355 12.4355 12.4881 12.4881 12.4963 12.4963 12.6286 12.6286 12.8011 12.8011 13.0514 13.0514 13.2673 13.2673 13.3989 13.3989 13.4215 13.4215 13.4367 13.4367 13.4535 13.4535 13.5479 13.5479 13.5805 13.5805 13.6574 13.6574 13.8605 13.8605 14.0201 14.0201 14.1250 14.1250 14.1544 14.1544 14.3786 14.3786 14.4495 14.4495 14.7117 14.7117 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 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 18249 PWs) bands (ev): -65.5287 -65.5287 -65.5249 -65.5249 -65.5081 -65.5081 -65.5074 -65.5074 -65.5029 -65.5029 -65.5013 -65.5013 -65.4895 -65.4895 -65.4853 -65.4853 -35.2890 -35.2890 -35.2881 -35.2881 -35.2772 -35.2772 -35.2711 -35.2711 -35.2481 -35.2481 -35.2439 -35.2439 -35.2132 -35.2132 -35.2016 -35.2016 -34.1505 -34.1505 -34.1461 -34.1461 -34.1112 -34.1112 -34.1050 -34.1050 -34.0741 -34.0741 -34.0639 -34.0639 -34.0467 -34.0467 -34.0367 -34.0367 -34.0113 -34.0113 -34.0052 -34.0052 -33.9917 -33.9917 -33.9814 -33.9814 -33.9747 -33.9747 -33.9653 -33.9653 -33.9601 -33.9601 -33.9527 -33.9527 -28.8556 -28.8556 -28.8427 -28.8427 -28.8002 -28.8002 -28.7875 -28.7875 -9.9575 -9.9575 -9.9319 -9.9319 -9.8295 -9.8295 -9.7934 -9.7934 -8.6305 -8.6305 -8.6071 -8.6071 -8.5317 -8.5317 -8.4760 -8.4760 -8.3640 -8.3640 -8.3139 -8.3139 -8.2501 -8.2501 -8.2321 -8.2321 8.1333 8.1333 8.7248 8.7248 9.9480 9.9480 10.1179 10.1179 10.4300 10.4300 10.5679 10.5679 10.7622 10.7622 10.7855 10.7855 10.8886 10.8886 11.0799 11.0799 11.0928 11.0928 11.2138 11.2138 11.5780 11.5780 11.5970 11.5970 11.6088 11.6088 11.6649 11.6649 11.7473 11.7473 11.7548 11.7548 11.8589 11.8589 11.8671 11.8671 11.9176 11.9176 11.9374 11.9374 12.1077 12.1077 12.1285 12.1285 12.1570 12.1570 12.2185 12.2185 12.2568 12.2568 12.3329 12.3329 12.4676 12.4676 12.4998 12.4998 12.5699 12.5699 12.6205 12.6205 12.7128 12.7128 12.8825 12.8825 13.0406 13.0406 13.1121 13.1121 13.1835 13.1835 13.2455 13.2455 13.2779 13.2779 13.3202 13.3202 13.5125 13.5125 13.5494 13.5494 13.8212 13.8212 13.8523 13.8523 13.8800 13.8800 14.0261 14.0261 14.2946 14.2946 14.4028 14.4028 14.7982 14.7982 14.8250 14.8250 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 0.9999 0.9999 0.1029 0.1029 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18236 PWs) bands (ev): -65.5232 -65.5232 -65.5181 -65.5181 -65.5115 -65.5115 -65.5111 -65.5111 -65.5034 -65.5034 -65.5027 -65.5027 -65.4915 -65.4915 -65.4839 -65.4839 -35.2880 -35.2880 -35.2849 -35.2849 -35.2812 -35.2812 -35.2590 -35.2590 -35.2443 -35.2443 -35.2368 -35.2368 -35.2307 -35.2307 -35.2040 -35.2040 -34.1515 -34.1515 -34.1362 -34.1362 -34.1127 -34.1127 -34.0912 -34.0912 -34.0823 -34.0823 -34.0530 -34.0530 -34.0459 -34.0459 -34.0339 -34.0339 -34.0263 -34.0263 -34.0087 -34.0087 -33.9946 -33.9946 -33.9881 -33.9881 -33.9777 -33.9777 -33.9706 -33.9706 -33.9603 -33.9603 -33.9477 -33.9477 -28.8499 -28.8499 -28.8218 -28.8218 -28.8210 -28.8210 -28.7931 -28.7931 -9.9464 -9.9464 -9.8861 -9.8861 -9.8821 -9.8821 -9.8099 -9.8099 -8.6444 -8.6444 -8.5694 -8.5694 -8.5495 -8.5495 -8.4539 -8.4539 -8.3883 -8.3883 -8.2910 -8.2910 -8.2765 -8.2765 -8.2219 -8.2219 8.6392 8.6392 9.1096 9.1096 9.7064 9.7064 9.9410 9.9410 10.2014 10.2014 10.7201 10.7201 10.7405 10.7405 10.8004 10.8004 10.8808 10.8808 11.1632 11.1632 11.4034 11.4034 11.4526 11.4526 11.5633 11.5633 11.5923 11.5923 11.6621 11.6621 11.7045 11.7045 11.7331 11.7331 11.7479 11.7479 11.8670 11.8670 11.8855 11.8855 11.8976 11.8976 11.9798 11.9798 11.9946 11.9946 12.0145 12.0145 12.0533 12.0533 12.0985 12.0985 12.1304 12.1304 12.1554 12.1554 12.1987 12.1987 12.2580 12.2580 12.3331 12.3331 12.3606 12.3606 12.3716 12.3716 12.5270 12.5270 13.0588 13.0588 13.2870 13.2870 13.3552 13.3552 13.3863 13.3863 13.4376 13.4376 13.4421 13.4421 13.4709 13.4709 13.5828 13.5828 13.6418 13.6418 13.9033 13.9033 14.1208 14.1208 14.2694 14.2694 14.3854 14.3854 14.4369 14.4369 14.6186 14.6186 14.7275 14.7275 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 0.0293 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 18212 PWs) bands (ev): -65.5232 -65.5232 -65.5189 -65.5189 -65.5118 -65.5118 -65.5100 -65.5100 -65.5024 -65.5024 -65.5004 -65.5004 -65.4875 -65.4875 -65.4858 -65.4858 -35.2871 -35.2871 -35.2858 -35.2858 -35.2770 -35.2770 -35.2667 -35.2667 -35.2428 -35.2428 -35.2404 -35.2404 -35.2203 -35.2203 -35.2086 -35.2086 -34.1484 -34.1484 -34.1411 -34.1411 -34.1066 -34.1066 -34.0966 -34.0966 -34.0763 -34.0763 -34.0635 -34.0635 -34.0409 -34.0409 -34.0363 -34.0363 -34.0230 -34.0230 -34.0138 -34.0138 -33.9932 -33.9932 -33.9846 -33.9846 -33.9751 -33.9751 -33.9670 -33.9670 -33.9617 -33.9617 -33.9524 -33.9524 -28.8460 -28.8460 -28.8355 -28.8355 -28.8074 -28.8074 -28.7970 -28.7970 -9.9382 -9.9382 -9.9159 -9.9159 -9.8491 -9.8491 -9.8209 -9.8209 -8.6353 -8.6353 -8.6054 -8.6054 -8.5106 -8.5106 -8.4664 -8.4664 -8.3728 -8.3728 -8.3263 -8.3263 -8.2503 -8.2503 -8.2286 -8.2286 8.8025 8.8025 9.1704 9.1704 9.4317 9.4317 9.7780 9.7780 10.5265 10.5265 10.6728 10.6728 10.7265 10.7265 10.7907 10.7907 10.8903 10.8903 11.2165 11.2165 11.2628 11.2628 11.3575 11.3575 11.5366 11.5366 11.6303 11.6303 11.6680 11.6680 11.7128 11.7128 11.7331 11.7331 11.7526 11.7526 11.8460 11.8460 11.8636 11.8636 11.9073 11.9073 11.9350 11.9350 11.9832 11.9832 11.9871 11.9871 12.0062 12.0062 12.0366 12.0366 12.0540 12.0540 12.1495 12.1495 12.3095 12.3095 12.3405 12.3405 12.4453 12.4453 12.4828 12.4828 12.6567 12.6567 12.7615 12.7615 13.0661 13.0661 13.1487 13.1487 13.1799 13.1799 13.2218 13.2218 13.2904 13.2904 13.3305 13.3305 13.4583 13.4583 13.4643 13.4643 13.8646 13.8646 13.8819 13.8819 13.8958 13.8958 14.1101 14.1101 14.4388 14.4388 14.4592 14.4592 14.8023 14.8023 14.9386 14.9386 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 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18273 PWs) bands (ev): -65.5311 -65.5311 -65.5245 -65.5245 -65.5081 -65.5081 -65.5064 -65.5064 -65.5042 -65.5042 -65.5027 -65.5027 -65.4919 -65.4919 -65.4841 -65.4841 -35.2901 -35.2901 -35.2896 -35.2896 -35.2796 -35.2796 -35.2710 -35.2710 -35.2519 -35.2519 -35.2378 -35.2378 -35.2198 -35.2198 -35.1942 -35.1942 -34.1527 -34.1527 -34.1474 -34.1474 -34.1161 -34.1161 -34.1062 -34.1062 -34.0772 -34.0772 -34.0558 -34.0558 -34.0529 -34.0529 -34.0288 -34.0288 -34.0126 -34.0126 -34.0020 -34.0020 -33.9901 -33.9901 -33.9848 -33.9848 -33.9756 -33.9756 -33.9648 -33.9648 -33.9578 -33.9578 -33.9498 -33.9498 -28.8645 -28.8645 -28.8352 -28.8352 -28.8076 -28.8076 -28.7788 -28.7788 -9.9746 -9.9746 -9.9169 -9.9169 -9.8484 -9.8484 -9.7665 -9.7665 -8.6384 -8.6384 -8.5832 -8.5832 -8.5731 -8.5731 -8.4331 -8.4331 -8.4044 -8.4044 -8.2914 -8.2914 -8.2613 -8.2613 -8.2248 -8.2248 7.6983 7.6983 9.1544 9.1544 9.8272 9.8272 10.0947 10.0947 10.3721 10.3721 10.4013 10.4013 10.6743 10.6743 10.7944 10.7944 10.8894 10.8894 11.0315 11.0315 11.1156 11.1156 11.3836 11.3836 11.4081 11.4081 11.5060 11.5060 11.5469 11.5469 11.6776 11.6776 11.7128 11.7128 11.8741 11.8741 11.9258 11.9258 11.9668 11.9668 11.9857 11.9857 12.0090 12.0090 12.0389 12.0389 12.1118 12.1118 12.1351 12.1351 12.2552 12.2552 12.3198 12.3198 12.3472 12.3472 12.4614 12.4614 12.6090 12.6090 12.6297 12.6297 12.6568 12.6568 12.8378 12.8378 12.8705 12.8705 13.0912 13.0912 13.2055 13.2055 13.2143 13.2143 13.4326 13.4326 13.4789 13.4789 13.5360 13.5360 13.5597 13.5597 13.6010 13.6010 13.7716 13.7716 13.8450 13.8450 13.8521 13.8521 14.1020 14.1020 14.1093 14.1093 14.1200 14.1200 14.4010 14.4010 14.5314 14.5314 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 18265 PWs) bands (ev): -65.5313 -65.5313 -65.5270 -65.5270 -65.5072 -65.5072 -65.5071 -65.5071 -65.5016 -65.5016 -65.5012 -65.5012 -65.4898 -65.4898 -65.4860 -65.4860 -35.2899 -35.2899 -35.2895 -35.2895 -35.2775 -35.2775 -35.2730 -35.2730 -35.2504 -35.2504 -35.2446 -35.2446 -35.2103 -35.2103 -35.1988 -35.1988 -34.1523 -34.1523 -34.1479 -34.1479 -34.1137 -34.1137 -34.1070 -34.1070 -34.0747 -34.0747 -34.0636 -34.0636 -34.0490 -34.0490 -34.0366 -34.0366 -34.0083 -34.0083 -33.9994 -33.9994 -33.9902 -33.9902 -33.9794 -33.9794 -33.9754 -33.9754 -33.9654 -33.9654 -33.9584 -33.9584 -33.9534 -33.9534 -28.8593 -28.8593 -28.8459 -28.8459 -28.7970 -28.7970 -28.7839 -28.7839 -9.9647 -9.9647 -9.9386 -9.9386 -9.8205 -9.8205 -9.7823 -9.7823 -8.6396 -8.6396 -8.5896 -8.5896 -8.5507 -8.5507 -8.4765 -8.4765 -8.3633 -8.3633 -8.3016 -8.3016 -8.2646 -8.2646 -8.2242 -8.2242 7.9340 7.9340 8.5610 8.5610 10.1733 10.1733 10.2439 10.2439 10.3809 10.3809 10.4047 10.4047 10.5711 10.5711 10.8974 10.8974 10.9268 10.9268 11.0036 11.0036 11.0886 11.0886 11.2316 11.2316 11.5013 11.5013 11.5385 11.5385 11.5855 11.5855 11.7086 11.7086 11.7247 11.7247 11.7430 11.7430 11.8116 11.8116 11.8408 11.8408 11.9826 11.9826 12.0166 12.0166 12.1715 12.1715 12.1812 12.1812 12.2549 12.2549 12.2937 12.2937 12.3574 12.3574 12.3994 12.3994 12.5121 12.5121 12.5860 12.5860 12.6079 12.6079 12.7646 12.7646 12.7993 12.7993 12.8980 12.8980 13.0117 13.0117 13.1130 13.1130 13.1582 13.1582 13.2612 13.2612 13.3132 13.3132 13.3384 13.3384 13.4992 13.4992 13.5800 13.5800 13.7973 13.7973 13.8488 13.8488 13.8917 13.8917 13.9264 13.9264 14.2695 14.2695 14.3137 14.3137 14.6582 14.6582 14.6829 14.6829 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 0.9998 0.9998 0.4893 0.4893 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18238 PWs) bands (ev): -65.5240 -65.5240 -65.5193 -65.5193 -65.5133 -65.5133 -65.5096 -65.5096 -65.5025 -65.5025 -65.5016 -65.5016 -65.4906 -65.4906 -65.4844 -65.4844 -35.2871 -35.2871 -35.2853 -35.2853 -35.2811 -35.2811 -35.2599 -35.2599 -35.2434 -35.2434 -35.2375 -35.2375 -35.2306 -35.2306 -35.2038 -35.2038 -34.1512 -34.1512 -34.1372 -34.1372 -34.1092 -34.1092 -34.0959 -34.0959 -34.0789 -34.0789 -34.0578 -34.0578 -34.0469 -34.0469 -34.0322 -34.0322 -34.0262 -34.0262 -34.0037 -34.0037 -33.9936 -33.9936 -33.9876 -33.9876 -33.9794 -33.9794 -33.9729 -33.9729 -33.9597 -33.9597 -33.9484 -33.9484 -28.8500 -28.8500 -28.8217 -28.8217 -28.8211 -28.8211 -28.7931 -28.7931 -9.9467 -9.9467 -9.8924 -9.8924 -9.8762 -9.8762 -9.8093 -9.8093 -8.6549 -8.6549 -8.5575 -8.5575 -8.5498 -8.5498 -8.4407 -8.4407 -8.3984 -8.3984 -8.3039 -8.3039 -8.2771 -8.2771 -8.2127 -8.2127 8.4625 8.4625 9.4408 9.4408 9.6978 9.6978 10.0605 10.0605 10.1620 10.1620 10.5563 10.5563 10.6841 10.6841 10.6988 10.6988 10.8634 10.8634 11.0942 11.0942 11.4333 11.4333 11.4850 11.4850 11.5035 11.5035 11.5241 11.5241 11.6497 11.6497 11.6722 11.6722 11.6896 11.6896 11.7146 11.7146 11.8398 11.8398 11.9257 11.9257 11.9300 11.9300 11.9754 11.9754 12.0158 12.0158 12.0601 12.0601 12.0765 12.0765 12.1291 12.1291 12.1523 12.1523 12.2246 12.2246 12.2616 12.2616 12.3331 12.3331 12.3417 12.3417 12.4633 12.4633 12.5303 12.5303 12.6109 12.6109 13.0202 13.0202 13.1184 13.1184 13.2604 13.2604 13.2941 13.2941 13.3552 13.3552 13.4023 13.4023 13.5845 13.5845 13.6740 13.6740 13.6911 13.6911 13.9166 13.9166 13.9306 13.9306 14.1148 14.1148 14.2714 14.2714 14.3957 14.3957 14.4687 14.4687 14.8295 14.8295 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 0.3396 0.3396 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 18235 PWs) bands (ev): -65.5234 -65.5234 -65.5204 -65.5204 -65.5120 -65.5120 -65.5105 -65.5105 -65.5025 -65.5025 -65.5021 -65.5021 -65.4886 -65.4886 -65.4855 -65.4855 -35.2867 -35.2867 -35.2856 -35.2856 -35.2773 -35.2773 -35.2670 -35.2670 -35.2432 -35.2432 -35.2404 -35.2404 -35.2203 -35.2203 -35.2084 -35.2084 -34.1496 -34.1496 -34.1391 -34.1391 -34.1081 -34.1081 -34.0949 -34.0949 -34.0779 -34.0779 -34.0627 -34.0627 -34.0470 -34.0470 -34.0335 -34.0335 -34.0244 -34.0244 -34.0069 -34.0069 -33.9926 -33.9926 -33.9839 -33.9839 -33.9771 -33.9771 -33.9685 -33.9685 -33.9614 -33.9614 -33.9529 -33.9529 -28.8461 -28.8461 -28.8355 -28.8355 -28.8073 -28.8073 -28.7969 -28.7969 -9.9390 -9.9390 -9.9163 -9.9163 -9.8491 -9.8491 -9.8198 -9.8198 -8.6555 -8.6555 -8.5738 -8.5738 -8.5306 -8.5306 -8.4438 -8.4438 -8.3899 -8.3899 -8.3126 -8.3126 -8.2789 -8.2789 -8.2104 -8.2104 8.6534 8.6534 9.1402 9.1402 9.6960 9.6960 9.9708 9.9708 10.4897 10.4897 10.4933 10.4933 10.6548 10.6548 10.7852 10.7852 10.9113 10.9113 11.1414 11.1414 11.2565 11.2565 11.3322 11.3322 11.5422 11.5422 11.6008 11.6008 11.6346 11.6346 11.6798 11.6798 11.7110 11.7110 11.7365 11.7365 11.7638 11.7638 11.8275 11.8275 11.9098 11.9098 11.9326 11.9326 11.9710 11.9710 12.0058 12.0058 12.0353 12.0353 12.0888 12.0888 12.1405 12.1405 12.1688 12.1688 12.3629 12.3629 12.4458 12.4458 12.5695 12.5695 12.5957 12.5957 12.6837 12.6837 12.7521 12.7521 12.9890 12.9890 13.0388 13.0388 13.0946 13.0946 13.1878 13.1878 13.3224 13.3224 13.3458 13.3458 13.4108 13.4108 13.4592 13.4592 13.8219 13.8219 13.8566 13.8566 13.9129 13.9129 13.9804 13.9804 14.3447 14.3447 14.5246 14.5246 14.7438 14.7438 14.7920 14.7920 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 0.8360 0.8360 0.1159 0.1159 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18252 PWs) bands (ev): -65.5192 -65.5192 -65.5187 -65.5187 -65.5187 -65.5187 -65.5125 -65.5125 -65.5020 -65.5020 -65.5020 -65.5020 -65.4912 -65.4912 -65.4847 -65.4847 -35.2855 -35.2855 -35.2833 -35.2833 -35.2828 -35.2828 -35.2528 -35.2528 -35.2427 -35.2427 -35.2359 -35.2359 -35.2359 -35.2359 -35.2083 -35.2083 -34.1510 -34.1510 -34.1332 -34.1331 -34.1075 -34.1075 -34.0846 -34.0846 -34.0821 -34.0821 -34.0662 -34.0662 -34.0450 -34.0450 -34.0319 -34.0319 -34.0315 -34.0315 -33.9984 -33.9984 -33.9914 -33.9914 -33.9908 -33.9908 -33.9845 -33.9845 -33.9757 -33.9757 -33.9610 -33.9610 -33.9483 -33.9483 -28.8358 -28.8358 -28.8357 -28.8357 -28.8071 -28.8071 -28.8071 -28.8071 -9.9241 -9.9241 -9.9106 -9.9106 -9.8586 -9.8586 -9.8373 -9.8373 -8.6663 -8.6663 -8.5550 -8.5550 -8.5255 -8.5255 -8.4303 -8.4303 -8.4087 -8.4087 -8.3202 -8.3202 -8.2808 -8.2808 -8.2031 -8.2031 8.9092 8.9092 9.5808 9.5808 9.6025 9.6025 9.9613 9.9613 10.2299 10.2299 10.4613 10.4613 10.4671 10.4671 10.7534 10.7534 10.7645 10.7645 11.0454 11.0454 11.5076 11.5076 11.5257 11.5257 11.6183 11.6183 11.6238 11.6238 11.6438 11.6438 11.6673 11.6673 11.6690 11.6690 11.7014 11.7014 11.7369 11.7369 11.7383 11.7383 11.8638 11.8638 11.8878 11.8878 11.9799 11.9799 11.9832 11.9832 12.1590 12.1590 12.1899 12.1899 12.1929 12.1929 12.1945 12.1945 12.2530 12.2530 12.4474 12.4474 12.4683 12.4683 12.4961 12.4961 12.4975 12.4975 12.5812 12.5812 12.9644 12.9644 13.0496 13.0496 13.0666 13.0666 13.1029 13.1029 13.1409 13.1409 13.3246 13.3246 13.6853 13.6853 13.6944 13.6944 13.7534 13.7534 13.7586 13.7586 14.1685 14.1685 14.2015 14.2015 14.2126 14.2126 14.2195 14.2195 14.3378 14.3378 14.8237 14.8237 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 0.9688 0.9688 0.0560 0.0560 0.0167 0.0167 0.0012 0.0012 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 = 0.3333 0.5774 0.2036 ( 18252 PWs) bands (ev): -65.5179 -65.5179 -65.5179 -65.5179 -65.5175 -65.5175 -65.5132 -65.5132 -65.5033 -65.5033 -65.5033 -65.5033 -65.4899 -65.4899 -65.4852 -65.4852 -35.2855 -35.2855 -35.2840 -35.2840 -35.2777 -35.2777 -35.2648 -35.2648 -35.2404 -35.2404 -35.2359 -35.2359 -35.2258 -35.2258 -35.2131 -35.2131 -34.1498 -34.1498 -34.1343 -34.1343 -34.1070 -34.1070 -34.0835 -34.0835 -34.0821 -34.0821 -34.0667 -34.0667 -34.0496 -34.0496 -34.0307 -34.0307 -34.0307 -34.0307 -34.0016 -34.0016 -33.9956 -33.9956 -33.9869 -33.9869 -33.9781 -33.9781 -33.9702 -33.9702 -33.9631 -33.9631 -33.9529 -33.9529 -28.8356 -28.8356 -28.8356 -28.8356 -28.8072 -28.8072 -28.8072 -28.8072 -9.9241 -9.9241 -9.9093 -9.9093 -9.8582 -9.8582 -9.8386 -9.8386 -8.6687 -8.6687 -8.5564 -8.5564 -8.5245 -8.5245 -8.4190 -8.4190 -8.4086 -8.4086 -8.3214 -8.3214 -8.2931 -8.2931 -8.1989 -8.1989 9.0560 9.0560 9.4682 9.4682 9.7148 9.7148 9.7363 9.7363 10.3216 10.3216 10.3281 10.3281 10.7763 10.7763 10.7793 10.7793 10.7831 10.7831 11.1006 11.1006 11.4251 11.4251 11.4354 11.4354 11.4898 11.4898 11.5151 11.5151 11.6343 11.6343 11.6363 11.6363 11.6461 11.6461 11.6605 11.6605 11.7944 11.7944 11.7985 11.7985 11.8098 11.8098 11.8375 11.8375 11.8682 11.8682 11.8696 11.8696 12.0911 12.0911 12.0914 12.0914 12.2789 12.2789 12.3078 12.3078 12.3175 12.3175 12.4121 12.4121 12.6545 12.6545 12.6571 12.6571 12.6993 12.6993 12.7572 12.7572 12.8898 12.8898 12.9447 12.9447 12.9567 12.9567 13.1482 13.1482 13.1771 13.1771 13.2280 13.2280 13.4441 13.4441 13.4557 13.4557 13.8173 13.8173 13.8287 13.8287 13.9267 13.9267 13.9433 13.9433 14.3946 14.3946 14.6193 14.6193 14.7257 14.7257 14.7300 14.7300 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 0.9999 0.9999 0.9925 0.9925 0.9820 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0111 ev ! total energy = -1972.58087390 Ry Harris-Foulkes estimate = -1972.58087390 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1009.19581467 Ry hartree contribution = 563.46011084 Ry xc contribution = -252.05925845 Ry ewald contribution = -1274.78503874 Ry smearing contrib. (-TS) = -0.00087288 Ry convergence has been achieved in 15 iterations Writing output data file YMn2.save init_run : 7.18s CPU 7.39s WALL ( 1 calls) electrons : 309.42s CPU 311.70s WALL ( 1 calls) Called by init_run: wfcinit : 6.88s CPU 7.03s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 273.04s CPU 274.88s WALL ( 15 calls) sum_band : 34.23s CPU 34.60s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.11s CPU 0.11s WALL ( 16 calls) newd : 2.02s CPU 2.04s WALL ( 16 calls) mix_rho : 0.09s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.44s WALL ( 434 calls) cegterg : 266.18s CPU 267.93s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.20s WALL ( 210 calls) addusdens : 0.46s CPU 0.45s WALL ( 15 calls) Called by *egterg: h_psi : 162.01s CPU 163.69s WALL ( 976 calls) s_psi : 10.17s CPU 10.06s WALL ( 976 calls) g_psi : 0.20s CPU 0.21s WALL ( 752 calls) cdiaghg : 67.02s CPU 67.22s WALL ( 962 calls) cegterg:over : 12.91s CPU 12.90s WALL ( 752 calls) cegterg:upda : 9.15s CPU 9.14s WALL ( 752 calls) cegterg:last : 3.59s CPU 3.61s WALL ( 210 calls) cdiaghg:chol : 3.14s CPU 3.15s WALL ( 962 calls) cdiaghg:inve : 2.58s CPU 2.62s WALL ( 962 calls) cdiaghg:para : 5.30s CPU 5.45s WALL ( 1924 calls) Called by h_psi: h_psi:vloc : 134.71s CPU 136.13s WALL ( 976 calls) h_psi:vnl : 26.74s CPU 26.96s WALL ( 976 calls) add_vuspsi : 13.68s CPU 13.81s WALL ( 976 calls) General routines calbec : 17.96s CPU 18.04s WALL ( 1186 calls) fft : 0.23s CPU 0.21s WALL ( 300 calls) fftw : 156.20s CPU 157.87s WALL ( 515108 calls) Parallel routines fft_scatter : 96.64s CPU 97.00s WALL ( 515408 calls) PWSCF : 5m27.86s CPU 5m33.88s WALL This run was terminated on: 7:34:56 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=