Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:42:49 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 10 4041 4041 572 Max 38 38 11 4058 4058 585 Sum 2689 2689 745 291343 291343 41497 bravais-lattice index = 14 lattice parameter (alat) = 11.0379 a.u. unit-cell volume = 3012.5709 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 11.037890 celldm(2)= 1.000000 celldm(3)= 2.586715 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 2.586715 ) 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 0.386591 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ni 10.00 58.69340 Ni( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 ) ( 1.2933573 ) 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 0.1288636), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1288636), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1288636), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1288636), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1288636), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1288636), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1288636), 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: 291343 G-vectors FFT dimensions: ( 64, 64, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.80 Mb ( 1068, 172) NL pseudopotentials 5.90 Mb ( 534, 724) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4045) G-vector shells 0.01 Mb ( 1841) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.21 Mb ( 1068, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 3.80 Mb ( 724, 2, 172) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 143.84548, renormalised to 144.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 135.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 53.6 secs total energy = -927.39159626 Ry Harris-Foulkes estimate = -930.18558642 Ry estimated scf accuracy < 3.33639277 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 6.3 total cpu time spent up to now is 112.2 secs total energy = -907.66858979 Ry Harris-Foulkes estimate = -943.39275355 Ry estimated scf accuracy < 299.55979296 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 6.9 total cpu time spent up to now is 167.9 secs total energy = -929.68272948 Ry Harris-Foulkes estimate = -929.85182192 Ry estimated scf accuracy < 1.50784110 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.8 total cpu time spent up to now is 197.7 secs total energy = -929.64980324 Ry Harris-Foulkes estimate = -929.74211245 Ry estimated scf accuracy < 0.95535738 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 1.1 total cpu time spent up to now is 225.9 secs total energy = -929.63236500 Ry Harris-Foulkes estimate = -929.67793421 Ry estimated scf accuracy < 0.48623478 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 252.4 secs total energy = -929.59720533 Ry Harris-Foulkes estimate = -929.64061590 Ry estimated scf accuracy < 0.26004115 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 3.9 total cpu time spent up to now is 281.4 secs total energy = -929.59841354 Ry Harris-Foulkes estimate = -929.60899455 Ry estimated scf accuracy < 0.06415814 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 5.4 total cpu time spent up to now is 316.3 secs total energy = -929.60311875 Ry Harris-Foulkes estimate = -929.60498031 Ry estimated scf accuracy < 0.00446566 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 8.9 total cpu time spent up to now is 377.8 secs total energy = -929.60548250 Ry Harris-Foulkes estimate = -929.60577699 Ry estimated scf accuracy < 0.00178546 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 1.1 total cpu time spent up to now is 405.0 secs total energy = -929.60539743 Ry Harris-Foulkes estimate = -929.60554768 Ry estimated scf accuracy < 0.00064694 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 432.7 secs total energy = -929.60542578 Ry Harris-Foulkes estimate = -929.60544757 Ry estimated scf accuracy < 0.00007079 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 3.3 total cpu time spent up to now is 471.9 secs total energy = -929.60544611 Ry Harris-Foulkes estimate = -929.60544660 Ry estimated scf accuracy < 0.00000192 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 4.0 total cpu time spent up to now is 515.1 secs total energy = -929.60544680 Ry Harris-Foulkes estimate = -929.60544696 Ry estimated scf accuracy < 0.00000037 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 3.0 total cpu time spent up to now is 552.3 secs total energy = -929.60544690 Ry Harris-Foulkes estimate = -929.60544695 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 588.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 36513 PWs) bands (ev): -13.8557 -13.8557 -13.8480 -13.8480 -13.7577 -13.7577 -13.7500 -13.7500 -7.5285 -7.5285 -7.5049 -7.5049 -6.2031 -6.2031 -6.1977 -6.1977 -6.0108 -6.0108 -5.9682 -5.9682 -5.4744 -5.4744 -5.4638 -5.4638 -2.7699 -2.7699 -2.7450 -2.7450 -2.5271 -2.5271 -2.4972 -2.4972 -1.4419 -1.4419 -1.4010 -1.4010 -1.3830 -1.3830 -1.3448 -1.3448 -1.1447 -1.1447 -1.1246 -1.1246 -1.0836 -1.0836 -0.9491 -0.9491 0.8687 0.8687 0.8958 0.8958 1.2054 1.2054 1.2166 1.2166 1.2273 1.2273 1.2388 1.2388 2.7533 2.7533 2.7884 2.7884 2.8115 2.8115 2.8210 2.8210 2.8338 2.8338 2.8353 2.8353 2.9757 2.9757 2.9967 2.9967 3.0166 3.0166 3.0376 3.0376 3.5065 3.5065 3.5562 3.5562 4.0766 4.0766 4.0999 4.0999 4.1583 4.1583 4.1751 4.1751 4.6711 4.6711 4.6744 4.6744 4.7115 4.7115 4.7143 4.7143 4.8375 4.8375 4.9859 4.9859 5.0934 5.0934 5.1065 5.1065 5.2053 5.2053 5.2354 5.2354 5.3377 5.3377 5.3425 5.3425 5.3981 5.3981 5.4106 5.4106 5.6398 5.6398 5.6399 5.6399 5.7857 5.7857 5.7858 5.7858 5.7896 5.7896 5.7896 5.7896 6.3325 6.3325 6.3329 6.3329 6.5233 6.5233 6.5383 6.5383 6.5883 6.5883 6.6037 6.6037 8.0659 8.0659 8.0781 8.0781 8.1272 8.1272 8.1438 8.1438 8.8511 8.8511 8.9882 8.9882 9.5236 9.5236 9.9940 9.9940 10.0311 10.0311 10.2380 10.2380 10.2384 10.2384 10.9567 10.9603 10.9603 10.9841 10.9841 11.0138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1289 ( 36429 PWs) bands (ev): -13.8539 -13.8539 -13.8501 -13.8501 -13.7556 -13.7556 -13.7518 -13.7518 -7.5227 -7.5227 -7.5109 -7.5109 -6.2022 -6.2022 -6.1995 -6.1995 -5.9994 -5.9994 -5.9781 -5.9781 -5.4720 -5.4720 -5.4667 -5.4667 -2.7637 -2.7637 -2.7513 -2.7513 -2.5191 -2.5191 -2.5042 -2.5042 -1.4203 -1.4203 -1.3968 -1.3968 -1.3878 -1.3878 -1.3724 -1.3724 -1.1395 -1.1395 -1.1294 -1.1294 -1.0495 -1.0495 -0.9830 -0.9830 0.8802 0.8802 0.8938 0.8938 1.2082 1.2082 1.2137 1.2137 1.2302 1.2302 1.2359 1.2359 2.7723 2.7723 2.7935 2.7935 2.8074 2.8074 2.8144 2.8144 2.8267 2.8267 2.8339 2.8339 2.9791 2.9791 2.9896 2.9896 3.0189 3.0189 3.0294 3.0294 3.5199 3.5199 3.5439 3.5439 4.0834 4.0834 4.0951 4.0951 4.1637 4.1637 4.1721 4.1721 4.6718 4.6718 4.6734 4.6734 4.7121 4.7121 4.7135 4.7135 4.8284 4.8284 4.8910 4.8910 5.1543 5.1543 5.1655 5.1655 5.2018 5.2018 5.2271 5.2271 5.3387 5.3387 5.3411 5.3411 5.3938 5.3938 5.4028 5.4028 5.6399 5.6399 5.6399 5.6399 5.7857 5.7857 5.7858 5.7858 5.7896 5.7896 5.7896 5.7896 6.3326 6.3326 6.3328 6.3328 6.5270 6.5270 6.5346 6.5346 6.5922 6.5922 6.5999 6.5999 8.0811 8.0811 8.0941 8.0941 8.1117 8.1117 8.1270 8.1270 8.8769 8.8769 8.9447 8.9447 9.7524 9.7524 10.1051 10.1051 10.1450 10.1450 10.3230 10.3230 10.3349 10.3349 10.3388 10.3388 10.4990 10.4990 10.5183 10.5183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 36431 PWs) bands (ev): -13.8477 -13.8477 -13.8403 -13.8403 -13.7611 -13.7611 -13.7539 -13.7539 -7.4745 -7.4745 -7.4532 -7.4532 -6.3022 -6.3022 -6.2965 -6.2965 -6.0010 -6.0010 -5.9635 -5.9635 -5.5095 -5.5095 -5.4981 -5.4981 -2.7625 -2.7625 -2.7441 -2.7441 -2.5367 -2.5367 -2.5175 -2.5175 -1.4727 -1.4727 -1.4176 -1.4176 -1.3754 -1.3754 -1.3536 -1.3536 -1.1435 -1.1435 -1.1160 -1.1160 -1.0672 -1.0672 -0.9832 -0.9832 0.9780 0.9780 1.0086 1.0086 1.2764 1.2764 1.3189 1.3189 1.4401 1.4401 1.4797 1.4797 2.5677 2.5677 2.6411 2.6411 2.6867 2.6867 2.7422 2.7422 2.8315 2.8315 2.8463 2.8463 2.8630 2.8630 2.9015 2.9015 3.0004 3.0004 3.0573 3.0573 3.7880 3.7880 3.8096 3.8096 3.8243 3.8243 3.8589 3.8589 3.9889 3.9889 4.0132 4.0132 4.7869 4.7869 4.7929 4.7929 4.8326 4.8326 4.8478 4.8478 4.9013 4.9013 4.9401 4.9401 5.1720 5.1720 5.1822 5.1822 5.2821 5.2821 5.3235 5.3235 5.4074 5.4074 5.4171 5.4171 5.4729 5.4729 5.5185 5.5185 5.6641 5.6641 5.6646 5.6646 5.7890 5.7890 5.7899 5.7899 5.8096 5.8096 5.8110 5.8110 6.3545 6.3545 6.3568 6.3568 6.5060 6.5060 6.5215 6.5215 6.5725 6.5725 6.5878 6.5878 7.7949 7.7949 7.9172 7.9172 8.0061 8.0061 8.0681 8.0681 8.6037 8.6037 8.7821 8.7821 9.6791 9.6791 9.7756 9.7756 9.8375 9.8375 10.3553 10.3553 10.6755 10.6755 10.7527 10.7527 10.8297 10.8297 10.8503 10.8503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1289 ( 36391 PWs) bands (ev): -13.8459 -13.8459 -13.8423 -13.8423 -13.7592 -13.7592 -13.7556 -13.7556 -7.4692 -7.4692 -7.4586 -7.4586 -6.3011 -6.3011 -6.2982 -6.2982 -5.9911 -5.9911 -5.9724 -5.9724 -5.5069 -5.5069 -5.5012 -5.5012 -2.7575 -2.7575 -2.7483 -2.7483 -2.5318 -2.5318 -2.5222 -2.5222 -1.4563 -1.4563 -1.4246 -1.4246 -1.3804 -1.3804 -1.3642 -1.3642 -1.1324 -1.1324 -1.1159 -1.1159 -1.0524 -1.0524 -1.0082 -1.0082 0.9896 0.9896 1.0050 1.0050 1.2870 1.2870 1.3083 1.3083 1.4496 1.4496 1.4694 1.4694 2.5864 2.5864 2.6226 2.6226 2.7009 2.7009 2.7285 2.7285 2.8360 2.8360 2.8438 2.8438 2.8725 2.8725 2.8919 2.8919 3.0130 3.0130 3.0417 3.0417 3.7768 3.7768 3.7864 3.7864 3.8502 3.8502 3.8645 3.8645 3.9954 3.9954 4.0076 4.0076 4.7880 4.7880 4.7903 4.7903 4.8280 4.8280 4.8369 4.8369 4.9017 4.9017 4.9183 4.9183 5.1948 5.1948 5.2040 5.2040 5.2861 5.2861 5.3113 5.3113 5.4051 5.4051 5.4103 5.4103 5.4876 5.4876 5.5102 5.5102 5.6643 5.6643 5.6646 5.6646 5.7893 5.7893 5.7897 5.7897 5.8101 5.8101 5.8108 5.8108 6.3551 6.3551 6.3563 6.3563 6.5102 6.5102 6.5180 6.5180 6.5758 6.5758 6.5836 6.5836 7.8229 7.8229 7.8836 7.8836 8.0213 8.0213 8.0523 8.0523 8.6377 8.6377 8.7258 8.7258 9.7916 9.7916 9.9514 9.9514 9.9811 9.9811 10.1271 10.1271 10.3049 10.3049 10.5445 10.5445 10.7976 10.7976 10.8565 10.8565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 36413 PWs) bands (ev): -13.8282 -13.8282 -13.8216 -13.8216 -13.7715 -13.7715 -13.7650 -13.7650 -7.3244 -7.3244 -7.3107 -7.3107 -6.5442 -6.5442 -6.5350 -6.5350 -5.9631 -5.9631 -5.9398 -5.9398 -5.6005 -5.6005 -5.5839 -5.5839 -2.7364 -2.7364 -2.7193 -2.7193 -2.5722 -2.5722 -2.5517 -2.5517 -1.5191 -1.5191 -1.4473 -1.4473 -1.3590 -1.3590 -1.2858 -1.2858 -1.1605 -1.1605 -1.1351 -1.1351 -1.0511 -1.0511 -1.0001 -1.0001 1.2492 1.2492 1.2930 1.2930 1.4331 1.4331 1.4758 1.4758 1.9113 1.9113 1.9579 1.9579 2.1871 2.1871 2.2628 2.2628 2.4763 2.4763 2.5622 2.5622 2.8283 2.8283 2.8534 2.8534 2.8889 2.8889 2.9057 2.9057 3.0239 3.0239 3.0898 3.0898 3.2506 3.2506 3.2585 3.2585 3.7749 3.7749 3.7972 3.7972 4.1016 4.1016 4.2186 4.2186 4.9360 4.9360 4.9463 4.9463 4.9521 4.9521 5.0140 5.0140 5.0222 5.0222 5.0635 5.0635 5.2776 5.2776 5.3309 5.3309 5.4407 5.4407 5.4581 5.4581 5.4942 5.4942 5.5157 5.5157 5.6902 5.6902 5.6967 5.6967 5.7699 5.7699 5.7805 5.7805 5.7883 5.7883 5.8080 5.8080 5.8341 5.8341 5.8563 5.8563 6.4141 6.4141 6.4242 6.4242 6.4921 6.4921 6.5070 6.5070 6.5410 6.5410 6.5599 6.5599 7.5595 7.5595 7.7033 7.7033 7.8631 7.8631 7.9132 7.9132 8.1693 8.1693 8.3803 8.3803 9.4266 9.4266 9.6204 9.6204 9.7876 9.7876 10.4261 10.4261 10.5072 10.5072 10.8017 10.8017 10.8387 10.8387 10.8512 10.8512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1289 ( 36412 PWs) bands (ev): -13.8267 -13.8267 -13.8234 -13.8234 -13.7697 -13.7697 -13.7665 -13.7665 -7.3210 -7.3210 -7.3142 -7.3142 -6.5420 -6.5420 -6.5374 -6.5374 -5.9571 -5.9571 -5.9454 -5.9454 -5.5966 -5.5966 -5.5883 -5.5883 -2.7314 -2.7314 -2.7228 -2.7228 -2.5672 -2.5672 -2.5569 -2.5569 -1.5044 -1.5044 -1.4690 -1.4690 -1.3418 -1.3418 -1.3043 -1.3043 -1.1534 -1.1534 -1.1339 -1.1339 -1.0414 -1.0414 -1.0143 -1.0143 1.2638 1.2638 1.2857 1.2857 1.4445 1.4445 1.4657 1.4657 1.9213 1.9213 1.9445 1.9445 2.2053 2.2053 2.2432 2.2432 2.4994 2.4994 2.5425 2.5425 2.8332 2.8332 2.8458 2.8458 2.8932 2.8932 2.9017 2.9017 3.0400 3.0400 3.0730 3.0730 3.2505 3.2505 3.2542 3.2542 3.7806 3.7806 3.7918 3.7918 4.1329 4.1329 4.1913 4.1913 4.9351 4.9351 4.9458 4.9458 4.9522 4.9522 4.9716 4.9716 5.0475 5.0475 5.0611 5.0611 5.3025 5.3025 5.3302 5.3302 5.4429 5.4429 5.4514 5.4514 5.4979 5.4979 5.5085 5.5085 5.6901 5.6901 5.6939 5.6939 5.7726 5.7726 5.7788 5.7788 5.7899 5.7899 5.8005 5.8005 5.8419 5.8419 5.8567 5.8567 6.4167 6.4167 6.4217 6.4217 6.4962 6.4962 6.5038 6.5038 6.5450 6.5450 6.5547 6.5547 7.5926 7.5926 7.6642 7.6642 7.8753 7.8753 7.9004 7.9004 8.2062 8.2062 8.3105 8.3105 9.5099 9.5099 9.6201 9.6201 9.9073 9.9073 10.2598 10.2598 10.5080 10.5080 10.5340 10.5340 10.8629 10.8629 11.1091 11.1091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 36420 PWs) bands (ev): -13.8138 -13.8138 -13.8077 -13.8077 -13.7813 -13.7813 -13.7751 -13.7751 -7.1975 -7.1975 -7.1897 -7.1897 -6.7197 -6.7197 -6.7026 -6.7026 -5.9288 -5.9288 -5.9125 -5.9125 -5.6661 -5.6661 -5.6402 -5.6402 -2.7124 -2.7124 -2.6813 -2.6813 -2.6145 -2.6145 -2.5718 -2.5718 -1.5294 -1.5294 -1.4492 -1.4492 -1.3673 -1.3673 -1.2501 -1.2501 -1.1280 -1.1280 -1.1190 -1.1190 -1.0526 -1.0526 -1.0418 -1.0418 1.4840 1.4840 1.5142 1.5142 1.5563 1.5563 1.5796 1.5796 1.8836 1.8836 1.9713 1.9713 2.1943 2.1943 2.2065 2.2065 2.3941 2.3941 2.4625 2.4625 2.8638 2.8638 2.8753 2.8753 2.9267 2.9267 2.9319 2.9319 2.9538 2.9538 2.9724 2.9724 3.0434 3.0434 3.0861 3.0861 3.6865 3.6865 3.6927 3.6927 4.0952 4.0952 4.2762 4.2762 5.0084 5.0084 5.0128 5.0128 5.0278 5.0278 5.1068 5.1068 5.1288 5.1288 5.1702 5.1702 5.3668 5.3668 5.4136 5.4136 5.5191 5.5191 5.5500 5.5500 5.5740 5.5740 5.5746 5.5746 5.6846 5.6846 5.7220 5.7220 5.7546 5.7546 5.7596 5.7596 5.7812 5.7812 5.8057 5.8057 5.9138 5.9138 5.9158 5.9158 6.4780 6.4780 6.4872 6.4872 6.4973 6.4973 6.5071 6.5071 6.5398 6.5398 6.5462 6.5462 7.7466 7.7466 7.7788 7.7788 7.8244 7.8244 7.8304 7.8304 7.9314 7.9314 8.0463 8.0463 9.3475 9.3475 9.4601 9.4601 9.8059 9.8059 10.3129 10.3129 10.6700 10.6700 10.7208 10.7209 10.7710 10.7710 10.9527 10.9530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1289 ( 36376 PWs) bands (ev): -13.8125 -13.8125 -13.8094 -13.8094 -13.7795 -13.7795 -13.7764 -13.7764 -7.1956 -7.1956 -7.1917 -7.1917 -6.7155 -6.7155 -6.7069 -6.7069 -5.9248 -5.9248 -5.9166 -5.9166 -5.6595 -5.6595 -5.6466 -5.6466 -2.7050 -2.7050 -2.6898 -2.6898 -2.6023 -2.6023 -2.5812 -2.5812 -1.5143 -1.5143 -1.4759 -1.4759 -1.3401 -1.3401 -1.2846 -1.2846 -1.1134 -1.1134 -1.0920 -1.0920 -1.0686 -1.0686 -1.0527 -1.0527 1.4917 1.4917 1.5058 1.5058 1.5673 1.5673 1.5784 1.5784 1.9173 1.9173 1.9617 1.9617 2.1751 2.1751 2.1819 2.1819 2.4179 2.4179 2.4506 2.4506 2.8652 2.8652 2.8708 2.8708 2.9296 2.9296 2.9320 2.9320 2.9597 2.9597 2.9688 2.9688 3.0522 3.0522 3.0738 3.0738 3.6883 3.6883 3.6914 3.6914 4.1407 4.1407 4.2310 4.2310 5.0093 5.0093 5.0117 5.0117 5.0425 5.0425 5.0874 5.0874 5.1314 5.1314 5.1447 5.1447 5.3940 5.3940 5.4222 5.4222 5.5212 5.5212 5.5395 5.5395 5.5738 5.5738 5.5740 5.5740 5.6975 5.6975 5.7166 5.7166 5.7543 5.7543 5.7572 5.7572 5.7846 5.7846 5.7955 5.7955 5.9151 5.9151 5.9167 5.9167 6.4825 6.4825 6.4901 6.4901 6.4945 6.4945 6.5024 6.5024 6.5415 6.5415 6.5446 6.5446 7.7895 7.7895 7.7921 7.7921 7.8132 7.8132 7.8311 7.8311 7.9146 7.9146 7.9739 7.9739 9.4216 9.4216 9.4815 9.4815 9.9249 9.9249 10.2769 10.2769 10.4402 10.4402 10.6797 10.6797 10.7237 10.7237 10.8605 10.8605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 36412 PWs) bands (ev): -13.8337 -13.8337 -13.8270 -13.8270 -13.7683 -13.7683 -13.7615 -13.7615 -7.3688 -7.3688 -7.3527 -7.3527 -6.4768 -6.4768 -6.4705 -6.4705 -5.9732 -5.9732 -5.9462 -5.9462 -5.5766 -5.5766 -5.5635 -5.5635 -2.7444 -2.7444 -2.7273 -2.7273 -2.5562 -2.5562 -2.5428 -2.5428 -1.5058 -1.5058 -1.4313 -1.4313 -1.3626 -1.3626 -1.3123 -1.3123 -1.1693 -1.1693 -1.1111 -1.1111 -1.0498 -1.0498 -1.0063 -1.0063 1.0990 1.0990 1.1806 1.1806 1.4094 1.4094 1.4517 1.4517 1.8289 1.8289 1.8402 1.8402 2.2926 2.2926 2.3670 2.3670 2.5636 2.5636 2.6555 2.6555 2.7677 2.7677 2.7830 2.7830 2.9121 2.9121 2.9198 2.9198 3.0133 3.0133 3.0265 3.0265 3.3914 3.3914 3.4088 3.4088 3.8179 3.8179 3.8356 3.8356 4.1247 4.1247 4.1660 4.1660 4.8728 4.8728 4.8812 4.8812 4.8998 4.8998 4.9092 4.9092 5.0306 5.0306 5.0374 5.0374 5.2472 5.2472 5.2989 5.2989 5.3886 5.3886 5.4234 5.4234 5.5243 5.5243 5.5377 5.5377 5.6604 5.6604 5.6827 5.6827 5.6958 5.6958 5.7379 5.7379 5.7896 5.7896 5.7964 5.7964 5.8285 5.8285 5.8357 5.8357 6.3940 6.3940 6.4000 6.4000 6.4949 6.4949 6.5099 6.5099 6.5485 6.5485 6.5637 6.5637 7.5603 7.5603 7.7046 7.7046 7.9291 7.9291 7.9509 7.9509 8.3440 8.3440 8.5265 8.5265 9.4302 9.4302 9.5873 9.5873 9.9630 9.9630 10.3419 10.3419 10.3749 10.3749 10.7747 10.7747 10.8040 10.8040 11.0703 11.0703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1289 ( 36403 PWs) bands (ev): -13.8321 -13.8321 -13.8288 -13.8288 -13.7664 -13.7664 -13.7631 -13.7631 -7.3648 -7.3648 -7.3568 -7.3568 -6.4754 -6.4754 -6.4722 -6.4722 -5.9661 -5.9661 -5.9526 -5.9526 -5.5736 -5.5736 -5.5670 -5.5670 -2.7395 -2.7395 -2.7308 -2.7308 -2.5533 -2.5533 -2.5460 -2.5460 -1.4904 -1.4904 -1.4528 -1.4528 -1.3513 -1.3513 -1.3244 -1.3244 -1.1519 -1.1519 -1.1186 -1.1186 -1.0451 -1.0451 -1.0187 -1.0187 1.1224 1.1224 1.1637 1.1637 1.4201 1.4201 1.4417 1.4417 1.8303 1.8303 1.8362 1.8362 2.3122 2.3122 2.3493 2.3493 2.5870 2.5870 2.6333 2.6333 2.7726 2.7726 2.7803 2.7803 2.9112 2.9112 2.9187 2.9187 3.0142 3.0142 3.0237 3.0237 3.3929 3.3929 3.4019 3.4019 3.8226 3.8226 3.8315 3.8315 4.1377 4.1377 4.1580 4.1580 4.8561 4.8561 4.8594 4.8594 4.9101 4.9101 4.9138 4.9138 5.0352 5.0352 5.0390 5.0390 5.2677 5.2677 5.2961 5.2961 5.3914 5.3914 5.4114 5.4114 5.5269 5.5269 5.5334 5.5334 5.6660 5.6660 5.6816 5.6816 5.7010 5.7010 5.7276 5.7276 5.7932 5.7932 5.7963 5.7963 5.8304 5.8304 5.8356 5.8356 6.3956 6.3956 6.3986 6.3986 6.4990 6.4990 6.5067 6.5067 6.5515 6.5515 6.5593 6.5593 7.5928 7.5928 7.6644 7.6644 7.9366 7.9366 7.9479 7.9479 8.3733 8.3733 8.4637 8.4637 9.5119 9.5119 9.6124 9.6124 10.0357 10.0357 10.2251 10.2251 10.3580 10.3580 10.6117 10.6117 10.8608 10.8608 11.0559 11.0559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 36408 PWs) bands (ev): -13.8139 -13.8139 -13.8077 -13.8077 -13.7812 -13.7812 -13.7750 -13.7750 -7.1885 -7.1885 -7.1813 -7.1813 -6.7288 -6.7288 -6.7176 -6.7176 -5.9132 -5.9132 -5.8998 -5.8998 -5.6808 -5.6808 -5.6599 -5.6599 -2.7035 -2.7035 -2.6804 -2.6804 -2.5989 -2.5989 -2.5730 -2.5730 -1.5106 -1.5106 -1.4339 -1.4339 -1.3165 -1.3165 -1.2561 -1.2561 -1.1851 -1.1851 -1.1190 -1.1190 -1.0638 -1.0638 -1.0103 -1.0103 1.2790 1.2790 1.4035 1.4035 1.5162 1.5162 1.5848 1.5848 1.9159 1.9159 2.0237 2.0237 2.2988 2.2988 2.3116 2.3116 2.4786 2.4786 2.5511 2.5511 2.7779 2.7779 2.7904 2.7904 2.9275 2.9275 2.9558 2.9558 2.9665 2.9665 2.9948 2.9948 3.0024 3.0024 3.0070 3.0070 3.6695 3.6695 3.6795 3.6795 4.2481 4.2481 4.3740 4.3740 4.8016 4.8016 4.8908 4.8908 5.0362 5.0362 5.0478 5.0478 5.1509 5.1509 5.1704 5.1704 5.3062 5.3062 5.3559 5.3559 5.5223 5.5223 5.5435 5.5435 5.6904 5.6904 5.7021 5.7021 5.7113 5.7113 5.7219 5.7219 5.7761 5.7761 5.7878 5.7878 5.8020 5.8020 5.8122 5.8122 5.8852 5.8852 5.9137 5.9137 6.4376 6.4376 6.4440 6.4440 6.4865 6.4865 6.5005 6.5005 6.5846 6.5846 6.5912 6.5912 7.6775 7.6775 7.7974 7.7974 7.8680 7.8680 7.8860 7.8860 8.0522 8.0522 8.2045 8.2045 9.2489 9.2489 9.3540 9.3540 9.9556 9.9556 10.3475 10.3475 10.4994 10.4994 10.7492 10.7492 10.7948 10.7948 10.9292 10.9292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1289 ( 36403 PWs) bands (ev): -13.8126 -13.8126 -13.8095 -13.8095 -13.7794 -13.7794 -13.7764 -13.7764 -7.1867 -7.1867 -7.1831 -7.1831 -6.7261 -6.7261 -6.7205 -6.7205 -5.9099 -5.9099 -5.9029 -5.9029 -5.6758 -5.6758 -5.6651 -5.6651 -2.6968 -2.6968 -2.6852 -2.6852 -2.5928 -2.5928 -2.5794 -2.5794 -1.4953 -1.4953 -1.4565 -1.4565 -1.3048 -1.3048 -1.2705 -1.2705 -1.1677 -1.1677 -1.1319 -1.1319 -1.0531 -1.0531 -1.0201 -1.0201 1.3113 1.3113 1.3741 1.3741 1.5350 1.5350 1.5701 1.5701 1.9411 1.9411 1.9955 1.9955 2.2991 2.2991 2.3055 2.3055 2.5007 2.5007 2.5366 2.5366 2.7797 2.7797 2.7860 2.7860 2.9352 2.9352 2.9499 2.9499 2.9711 2.9711 2.9842 2.9842 3.0052 3.0052 3.0090 3.0090 3.6721 3.6721 3.6770 3.6770 4.2796 4.2796 4.3425 4.3425 4.8134 4.8134 4.8579 4.8579 5.0407 5.0407 5.0462 5.0462 5.1591 5.1591 5.1684 5.1684 5.3223 5.3223 5.3473 5.3473 5.5293 5.5293 5.5399 5.5399 5.6930 5.6930 5.6984 5.6984 5.7128 5.7128 5.7188 5.7188 5.7760 5.7760 5.7853 5.7853 5.8013 5.8013 5.8086 5.8086 5.8958 5.8958 5.9099 5.9099 6.4395 6.4395 6.4427 6.4427 6.4903 6.4903 6.4973 6.4973 6.5858 6.5858 6.5891 6.5891 7.7056 7.7056 7.7650 7.7650 7.8762 7.8762 7.8854 7.8854 8.0660 8.0660 8.1417 8.1417 9.3122 9.3122 9.3693 9.3693 10.0801 10.0801 10.3529 10.3529 10.5140 10.5140 10.6601 10.6601 10.7389 10.7389 10.9365 10.9365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 36330 PWs) bands (ev): -13.7964 -13.7964 -13.7964 -13.7964 -13.7904 -13.7904 -13.7904 -13.7904 -7.0039 -7.0039 -6.9996 -6.9996 -6.9414 -6.9414 -6.9270 -6.9270 -5.8414 -5.8414 -5.8303 -5.8303 -5.7748 -5.7748 -5.7451 -5.7451 -2.6539 -2.6539 -2.6356 -2.6356 -2.6311 -2.6311 -2.6057 -2.6057 -1.4828 -1.4828 -1.4027 -1.4027 -1.2866 -1.2866 -1.2123 -1.2123 -1.1938 -1.1938 -1.1831 -1.1831 -1.0551 -1.0551 -1.0079 -1.0079 1.2945 1.2945 1.3002 1.3002 1.6866 1.6866 1.7026 1.7026 1.7063 1.7063 1.8228 1.8228 2.6134 2.6134 2.6171 2.6171 2.6648 2.6648 2.7018 2.7018 2.7020 2.7020 2.7251 2.7251 2.7330 2.7330 2.7465 2.7465 2.7738 2.7738 2.7820 2.7820 3.0650 3.0650 3.0658 3.0658 3.6137 3.6137 3.6140 3.6140 4.4893 4.4893 4.5162 4.5162 4.5476 4.5476 4.6786 4.6786 5.1766 5.1766 5.1781 5.1781 5.2064 5.2064 5.2155 5.2155 5.2246 5.2246 5.2425 5.2425 5.6332 5.6332 5.6341 5.6341 5.6663 5.6663 5.6969 5.6969 5.7380 5.7380 5.7587 5.7587 5.7786 5.7786 5.7820 5.7820 5.8877 5.8877 5.8945 5.8945 5.9224 5.9224 5.9499 5.9499 6.4418 6.4418 6.4438 6.4438 6.4559 6.4559 6.4586 6.4586 6.6666 6.6666 6.6670 6.6670 7.8703 7.8703 7.9333 7.9333 7.9397 7.9397 7.9713 7.9713 8.0052 8.0052 8.0993 8.0993 9.1732 9.1732 9.1740 9.1740 10.0775 10.0775 10.3694 10.3694 10.3945 10.3945 10.6812 10.6812 10.7460 10.7460 11.0174 11.0175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1289 ( 36396 PWs) bands (ev): -13.7964 -13.7964 -13.7964 -13.7964 -13.7904 -13.7904 -13.7904 -13.7904 -7.0038 -7.0038 -6.9996 -6.9996 -6.9383 -6.9383 -6.9302 -6.9302 -5.8415 -5.8415 -5.8305 -5.8305 -5.7687 -5.7687 -5.7510 -5.7510 -2.6433 -2.6433 -2.6374 -2.6374 -2.6281 -2.6281 -2.6159 -2.6159 -1.4666 -1.4666 -1.4272 -1.4272 -1.2791 -1.2791 -1.2113 -1.2113 -1.1929 -1.1929 -1.1858 -1.1858 -1.0575 -1.0575 -1.0089 -1.0089 1.3083 1.3083 1.3119 1.3119 1.6731 1.6731 1.6891 1.6891 1.7348 1.7348 1.7940 1.7940 2.6123 2.6123 2.6174 2.6174 2.6675 2.6675 2.6878 2.6878 2.7112 2.7112 2.7352 2.7352 2.7386 2.7386 2.7413 2.7413 2.7762 2.7762 2.7816 2.7816 3.0650 3.0650 3.0657 3.0657 3.6137 3.6137 3.6139 3.6139 4.5059 4.5059 4.5341 4.5341 4.5379 4.5379 4.6328 4.6328 5.1850 5.1850 5.1851 5.1851 5.2091 5.2091 5.2169 5.2169 5.2203 5.2203 5.2380 5.2380 5.6377 5.6377 5.6405 5.6405 5.6779 5.6779 5.6926 5.6926 5.7452 5.7452 5.7536 5.7536 5.7636 5.7636 5.7665 5.7665 5.8889 5.8889 5.9058 5.9058 5.9282 5.9282 5.9449 5.9449 6.4427 6.4427 6.4435 6.4435 6.4574 6.4574 6.4585 6.4585 6.6664 6.6664 6.6665 6.6665 7.9136 7.9136 7.9372 7.9372 7.9428 7.9428 7.9547 7.9547 7.9883 7.9883 8.0330 8.0330 9.2111 9.2111 9.2142 9.2142 10.2266 10.2266 10.4889 10.4889 10.5115 10.5115 10.5455 10.5455 10.7750 10.7750 10.8026 10.8026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2271 ev ! total energy = -929.60544692 Ry Harris-Foulkes estimate = -929.60544693 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -528.00351921 Ry hartree contribution = 376.89229309 Ry xc contribution = -317.04743869 Ry ewald contribution = -461.44678212 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Cs2Ni3S4.save init_run : 12.90s CPU 13.40s WALL ( 1 calls) electrons : 564.20s CPU 573.07s WALL ( 1 calls) Called by init_run: wfcinit : 11.75s CPU 12.10s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 493.48s CPU 499.95s WALL ( 15 calls) sum_band : 61.68s CPU 62.99s WALL ( 15 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.20s CPU 0.20s WALL ( 16 calls) newd : 9.02s CPU 10.15s WALL ( 16 calls) mix_rho : 0.17s CPU 0.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.72s CPU 1.73s WALL ( 434 calls) cegterg : 462.99s CPU 469.18s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.99s CPU 3.97s WALL ( 210 calls) addusdens : 1.18s CPU 2.13s WALL ( 15 calls) Called by *egterg: h_psi : 311.86s CPU 314.28s WALL ( 1011 calls) s_psi : 29.60s CPU 29.56s WALL ( 1011 calls) g_psi : 0.50s CPU 0.46s WALL ( 787 calls) cdiaghg : 72.93s CPU 73.15s WALL ( 997 calls) cegterg:over : 21.04s CPU 21.05s WALL ( 787 calls) cegterg:upda : 17.79s CPU 17.80s WALL ( 787 calls) cegterg:last : 9.37s CPU 9.40s WALL ( 238 calls) cdiaghg:chol : 3.08s CPU 3.12s WALL ( 997 calls) cdiaghg:inve : 2.69s CPU 2.65s WALL ( 997 calls) cdiaghg:para : 5.88s CPU 5.97s WALL ( 1994 calls) Called by h_psi: h_psi:vloc : 245.13s CPU 247.01s WALL ( 1011 calls) h_psi:vnl : 65.48s CPU 66.01s WALL ( 1011 calls) add_vuspsi : 32.92s CPU 33.45s WALL ( 1011 calls) General routines calbec : 43.72s CPU 43.73s WALL ( 1221 calls) fft : 0.45s CPU 0.45s WALL ( 300 calls) fftw : 278.78s CPU 281.11s WALL ( 474912 calls) Parallel routines fft_scatter : 173.44s CPU 175.09s WALL ( 475212 calls) PWSCF : 9m59.70s CPU 10m13.42s WALL This run was terminated on: 12:53: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=