Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:23:22 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 55 15 3267 3267 475 Max 56 56 16 3273 3273 482 Sum 1981 1981 559 117701 117701 17201 bravais-lattice index = 14 lattice parameter (alat) = 9.4978 a.u. unit-cell volume = 1219.1215 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.497763 celldm(2)= 1.000000 celldm(3)= 1.643056 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 1.643056 ) 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 0.608622 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Mn 15.00 54.93800 Mn( 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 ) ( 0.8215281 ) 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 0.2028740), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2028740), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2028740), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2028740), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2028740), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2028740), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2028740), 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: 117701 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.08 Mb ( 832, 164) NL pseudopotentials 2.13 Mb ( 416, 336) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3271) G-vector shells 0.01 Mb ( 1532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.33 Mb ( 832, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 1.68 Mb ( 336, 2, 164) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 135.98717, renormalised to 136.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 58.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 22.7 secs total energy = -1674.20147801 Ry Harris-Foulkes estimate = -1679.48923670 Ry estimated scf accuracy < 6.51025633 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 5.3 total cpu time spent up to now is 46.5 secs total energy = -1669.85258242 Ry Harris-Foulkes estimate = -1690.59611841 Ry estimated scf accuracy < 81.13759408 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 5.1 total cpu time spent up to now is 68.1 secs total energy = -1677.34976208 Ry Harris-Foulkes estimate = -1678.41278211 Ry estimated scf accuracy < 6.36041303 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 3.9 total cpu time spent up to now is 80.2 secs total energy = -1677.81807710 Ry Harris-Foulkes estimate = -1678.52485789 Ry estimated scf accuracy < 6.84260270 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 1.2 total cpu time spent up to now is 89.9 secs total energy = -1678.08120181 Ry Harris-Foulkes estimate = -1678.12652972 Ry estimated scf accuracy < 0.46942373 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 5.4 total cpu time spent up to now is 104.1 secs total energy = -1678.14456584 Ry Harris-Foulkes estimate = -1678.14719619 Ry estimated scf accuracy < 0.01530058 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 7.6 total cpu time spent up to now is 130.5 secs total energy = -1678.15364752 Ry Harris-Foulkes estimate = -1678.15622565 Ry estimated scf accuracy < 0.01412074 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 4.1 total cpu time spent up to now is 143.0 secs total energy = -1678.15458216 Ry Harris-Foulkes estimate = -1678.15580075 Ry estimated scf accuracy < 0.00718742 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 2.0 total cpu time spent up to now is 153.2 secs total energy = -1678.15516265 Ry Harris-Foulkes estimate = -1678.15522114 Ry estimated scf accuracy < 0.00028477 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 6.1 total cpu time spent up to now is 174.5 secs total energy = -1678.15529868 Ry Harris-Foulkes estimate = -1678.15535990 Ry estimated scf accuracy < 0.00040166 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.9 total cpu time spent up to now is 185.5 secs total energy = -1678.15532932 Ry Harris-Foulkes estimate = -1678.15533107 Ry estimated scf accuracy < 0.00000996 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-09, avg # of iterations = 5.4 total cpu time spent up to now is 206.0 secs total energy = -1678.15533524 Ry Harris-Foulkes estimate = -1678.15533728 Ry estimated scf accuracy < 0.00002376 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-09, avg # of iterations = 1.4 total cpu time spent up to now is 215.7 secs total energy = -1678.15533473 Ry Harris-Foulkes estimate = -1678.15533567 Ry estimated scf accuracy < 0.00000879 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 226.0 secs total energy = -1678.15533502 Ry Harris-Foulkes estimate = -1678.15533516 Ry estimated scf accuracy < 0.00000077 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-10, avg # of iterations = 5.1 total cpu time spent up to now is 245.6 secs total energy = -1678.15533552 Ry Harris-Foulkes estimate = -1678.15533571 Ry estimated scf accuracy < 0.00000208 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-10, avg # of iterations = 1.1 total cpu time spent up to now is 255.7 secs total energy = -1678.15533546 Ry Harris-Foulkes estimate = -1678.15533555 Ry estimated scf accuracy < 0.00000071 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-10, avg # of iterations = 3.1 total cpu time spent up to now is 266.7 secs total energy = -1678.15533550 Ry Harris-Foulkes estimate = -1678.15533550 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 5.4 total cpu time spent up to now is 286.2 secs total energy = -1678.15533554 Ry Harris-Foulkes estimate = -1678.15533554 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 1.2 total cpu time spent up to now is 295.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14703 PWs) bands (ev): -64.7995 -64.7995 -64.7943 -64.7943 -64.7219 -64.7219 -64.7219 -64.7219 -64.7178 -64.7178 -64.7178 -64.7178 -64.6944 -64.6944 -64.6856 -64.6856 -34.6054 -34.6054 -34.5928 -34.5928 -34.5521 -34.5521 -34.5483 -34.5483 -34.5123 -34.5123 -34.4597 -34.4597 -34.4113 -34.4113 -34.3583 -34.3583 -33.4670 -33.4670 -33.4641 -33.4641 -33.3926 -33.3926 -33.3920 -33.3920 -33.3641 -33.3641 -33.3568 -33.3568 -33.2919 -33.2919 -33.2611 -33.2611 -33.2400 -33.2400 -33.2300 -33.2300 -33.1675 -33.1675 -33.1645 -33.1645 -33.1428 -33.1428 -33.1282 -33.1282 -33.1198 -33.1198 -33.1169 -33.1169 6.9040 6.9040 8.9251 8.9251 9.4772 9.4772 10.1572 10.1572 10.6169 10.6169 10.6403 10.6403 10.6495 10.6495 10.6697 10.6697 10.7529 10.7529 10.7672 10.7672 11.2600 11.2600 11.3002 11.3002 11.6249 11.6249 11.6453 11.6453 11.9204 11.9204 11.9225 11.9225 11.9949 11.9949 11.9956 11.9956 12.0572 12.0572 12.2307 12.2307 12.2340 12.2340 12.3479 12.3479 12.3660 12.3660 13.0161 13.0161 13.0339 13.0339 13.0407 13.0407 13.0480 13.0480 13.0824 13.0824 13.4412 13.4412 13.4882 13.4882 13.9131 13.9131 13.9307 13.9307 13.9471 13.9471 13.9912 13.9912 14.0000 14.0000 14.0660 14.0660 14.1861 14.1861 14.2096 14.2096 14.2252 14.2252 14.2827 14.2827 14.2965 14.2965 14.3174 14.3174 14.3262 14.3262 14.4796 14.4796 14.5202 14.5202 14.7804 14.7804 14.8210 14.8210 14.8483 14.8483 15.1824 15.1824 15.1980 15.1980 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 0.8561 0.8561 0.6196 0.6196 0.3282 0.3282 0.0187 0.0187 0.0099 0.0099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2029 ( 14786 PWs) bands (ev): -64.8045 -64.8045 -64.7989 -64.7989 -64.7226 -64.7226 -64.7226 -64.7226 -64.7215 -64.7215 -64.7215 -64.7215 -64.6943 -64.6943 -64.6905 -64.6905 -34.6026 -34.6026 -34.5965 -34.5965 -34.5512 -34.5512 -34.5493 -34.5493 -34.5025 -34.5025 -34.4785 -34.4785 -34.3922 -34.3922 -34.3680 -34.3680 -33.4668 -33.4668 -33.4652 -33.4652 -33.3914 -33.3914 -33.3912 -33.3912 -33.3495 -33.3495 -33.3454 -33.3454 -33.3159 -33.3159 -33.3074 -33.3074 -33.2064 -33.2064 -33.1985 -33.1985 -33.1767 -33.1767 -33.1723 -33.1723 -33.1404 -33.1404 -33.1288 -33.1288 -33.1249 -33.1249 -33.1195 -33.1195 7.2069 7.2069 8.0367 8.0367 10.0412 10.0412 10.1377 10.1377 10.4688 10.4688 10.6854 10.6854 10.6967 10.6967 10.7445 10.7445 10.7595 10.7595 10.7977 10.7977 11.2065 11.2065 11.5562 11.5562 11.6965 11.6965 11.7176 11.7176 11.8468 11.8468 11.8586 11.8586 12.0133 12.0133 12.0163 12.0163 12.1542 12.1542 12.1549 12.1549 12.3241 12.3241 12.3797 12.3797 12.3859 12.3859 12.6720 12.6720 12.6782 12.6782 13.0508 13.0508 13.2207 13.2207 13.2318 13.2318 13.3491 13.3491 13.3551 13.3551 13.4111 13.4111 13.5942 13.5942 14.0232 14.0232 14.0845 14.0845 14.1261 14.1261 14.1391 14.1391 14.1814 14.1814 14.1998 14.1998 14.2579 14.2579 14.2641 14.2641 14.2834 14.2834 14.3041 14.3041 14.4769 14.4769 14.4855 14.4855 14.6749 14.6749 14.9676 14.9676 14.9851 14.9851 15.2536 15.2536 15.2557 15.2557 15.4563 15.4563 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14747 PWs) bands (ev): -64.8000 -64.8000 -64.7896 -64.7896 -64.7263 -64.7263 -64.7247 -64.7247 -64.7224 -64.7224 -64.7208 -64.7208 -64.6955 -64.6955 -64.6856 -64.6856 -34.5952 -34.5952 -34.5861 -34.5861 -34.5486 -34.5486 -34.5469 -34.5469 -34.5051 -34.5051 -34.4599 -34.4599 -34.4183 -34.4183 -34.3650 -34.3650 -33.4636 -33.4636 -33.4568 -33.4568 -33.3879 -33.3879 -33.3851 -33.3851 -33.3625 -33.3625 -33.3508 -33.3508 -33.2876 -33.2876 -33.2621 -33.2621 -33.2460 -33.2460 -33.2294 -33.2294 -33.1827 -33.1827 -33.1610 -33.1610 -33.1535 -33.1535 -33.1394 -33.1394 -33.1320 -33.1320 -33.1177 -33.1177 7.1785 7.1785 9.0883 9.0883 9.6562 9.6562 10.2684 10.2684 10.3874 10.3874 10.5984 10.5984 10.6141 10.6141 10.6877 10.6877 10.9191 10.9191 11.0543 11.0543 11.2682 11.2682 11.4784 11.4784 11.5168 11.5168 11.6450 11.6450 11.9067 11.9067 11.9930 11.9930 12.0118 12.0118 12.1005 12.1005 12.1178 12.1178 12.2582 12.2582 12.2744 12.2744 12.2941 12.2941 12.3008 12.3008 12.7418 12.7418 12.8175 12.8175 12.8806 12.8806 12.9186 12.9186 13.1329 13.1329 13.2017 13.2017 13.2618 13.2618 13.5271 13.5271 13.5717 13.5717 13.8475 13.8475 13.8894 13.8894 13.9404 13.9404 14.0426 14.0426 14.0644 14.0644 14.1451 14.1451 14.2046 14.2046 14.2680 14.2680 14.3365 14.3365 14.4236 14.4236 14.4384 14.4384 14.4533 14.4533 14.6845 14.6845 14.8507 14.8507 14.9547 14.9547 15.0751 15.0751 15.1201 15.1201 15.2328 15.2328 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 0.9986 0.9986 0.9714 0.9714 0.4451 0.4451 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2029 ( 14750 PWs) bands (ev): -64.7988 -64.7988 -64.7941 -64.7941 -64.7261 -64.7261 -64.7253 -64.7253 -64.7218 -64.7218 -64.7199 -64.7199 -64.6927 -64.6927 -64.6874 -64.6874 -34.5931 -34.5931 -34.5886 -34.5886 -34.5476 -34.5476 -34.5469 -34.5469 -34.4980 -34.4980 -34.4778 -34.4778 -34.3987 -34.3987 -34.3745 -34.3745 -33.4621 -33.4621 -33.4587 -33.4587 -33.3858 -33.3858 -33.3847 -33.3847 -33.3495 -33.3495 -33.3404 -33.3404 -33.3116 -33.3116 -33.3066 -33.3066 -33.2124 -33.2124 -33.1989 -33.1989 -33.1884 -33.1884 -33.1695 -33.1695 -33.1528 -33.1528 -33.1428 -33.1428 -33.1313 -33.1313 -33.1227 -33.1227 7.4722 7.4722 8.2676 8.2676 10.1644 10.1644 10.2550 10.2550 10.4677 10.4677 10.4795 10.4795 10.7130 10.7130 10.7509 10.7509 10.9427 10.9427 10.9589 10.9589 11.2295 11.2295 11.5093 11.5093 11.6480 11.6480 11.7383 11.7383 11.8511 11.8511 11.9307 11.9307 12.0124 12.0124 12.0802 12.0802 12.1105 12.1105 12.1922 12.1922 12.2669 12.2669 12.3925 12.3925 12.5239 12.5239 12.6884 12.6884 12.7132 12.7132 12.8351 12.8351 13.0160 13.0160 13.1171 13.1171 13.2044 13.2044 13.2410 13.2410 13.3850 13.3850 13.4670 13.4670 13.7379 13.7379 13.8854 13.8854 13.9502 13.9502 13.9742 13.9742 14.0281 14.0281 14.1213 14.1213 14.1819 14.1819 14.2165 14.2165 14.3744 14.3744 14.4249 14.4249 14.4710 14.4710 14.6221 14.6221 14.7579 14.7579 14.8332 14.8332 14.9368 14.9368 15.0428 15.0428 15.3237 15.3237 15.4848 15.4848 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 0.9786 0.9786 0.2807 0.2807 0.0625 0.0625 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14736 PWs) bands (ev): -64.7895 -64.7895 -64.7820 -64.7820 -64.7392 -64.7392 -64.7342 -64.7342 -64.7204 -64.7204 -64.7199 -64.7199 -64.6968 -64.6968 -64.6808 -64.6808 -34.5779 -34.5779 -34.5719 -34.5719 -34.5498 -34.5498 -34.5284 -34.5284 -34.4857 -34.4857 -34.4604 -34.4604 -34.4377 -34.4377 -34.3827 -34.3827 -33.4595 -33.4595 -33.4398 -33.4398 -33.3836 -33.3836 -33.3602 -33.3602 -33.3583 -33.3583 -33.3251 -33.3251 -33.2786 -33.2786 -33.2684 -33.2684 -33.2550 -33.2550 -33.2309 -33.2309 -33.2148 -33.2148 -33.1928 -33.1928 -33.1658 -33.1658 -33.1582 -33.1582 -33.1484 -33.1484 -33.1155 -33.1155 7.9443 7.9443 9.4716 9.4716 10.0846 10.0846 10.1129 10.1129 10.1746 10.1746 10.6202 10.6202 10.7231 10.7231 10.7290 10.7290 11.1355 11.1355 11.1853 11.1853 11.5750 11.5750 11.5805 11.5805 11.6748 11.6748 11.7337 11.7337 11.7735 11.7735 11.9498 11.9498 12.1496 12.1496 12.1855 12.1855 12.2558 12.2558 12.2828 12.2828 12.3087 12.3087 12.3455 12.3455 12.3807 12.3807 12.3858 12.3858 12.4467 12.4467 12.4819 12.4819 12.5881 12.5881 12.8417 12.8417 12.8503 12.8503 12.9326 12.9326 13.0495 13.0495 13.1455 13.1455 13.1784 13.1784 13.5137 13.5137 13.7887 13.7887 14.0632 14.0632 14.1627 14.1627 14.2338 14.2338 14.2632 14.2632 14.3401 14.3401 14.3839 14.3839 14.4198 14.4198 14.6227 14.6227 14.7479 14.7479 14.7809 14.7809 14.8802 14.8802 14.9606 14.9606 15.0990 15.0990 15.1082 15.1082 15.2463 15.2463 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2029 ( 14733 PWs) bands (ev): -64.7873 -64.7873 -64.7829 -64.7829 -64.7394 -64.7394 -64.7373 -64.7373 -64.7211 -64.7211 -64.7202 -64.7202 -64.6912 -64.6912 -64.6828 -64.6828 -34.5763 -34.5763 -34.5733 -34.5733 -34.5444 -34.5444 -34.5335 -34.5335 -34.4838 -34.4838 -34.4747 -34.4747 -34.4162 -34.4162 -34.3921 -34.3921 -33.4548 -33.4548 -33.4451 -33.4451 -33.3768 -33.3768 -33.3664 -33.3664 -33.3446 -33.3446 -33.3194 -33.3194 -33.3089 -33.3089 -33.2946 -33.2946 -33.2294 -33.2294 -33.2173 -33.2173 -33.2072 -33.2072 -33.1852 -33.1852 -33.1802 -33.1802 -33.1608 -33.1608 -33.1408 -33.1408 -33.1233 -33.1233 8.2051 8.2051 8.8826 8.8826 10.0691 10.0691 10.1950 10.1950 10.5271 10.5271 10.5550 10.5550 10.8142 10.8142 10.8933 10.8933 10.9519 10.9519 11.2509 11.2509 11.2957 11.2957 11.3856 11.3856 11.8284 11.8284 11.8388 11.8388 11.8546 11.8546 11.9484 11.9484 12.0553 12.0553 12.0624 12.0624 12.2009 12.2009 12.2323 12.2323 12.2860 12.2860 12.3584 12.3584 12.3861 12.3861 12.4917 12.4917 12.5065 12.5065 12.5205 12.5205 12.6385 12.6385 12.8319 12.8319 12.9627 12.9627 13.0558 13.0558 13.1153 13.1153 13.1515 13.1515 13.3054 13.3054 13.6093 13.6093 13.7567 13.7567 13.8449 13.8449 13.9359 13.9359 14.0238 14.0238 14.0638 14.0638 14.1239 14.1239 14.4497 14.4497 14.5334 14.5334 14.5509 14.5509 14.8200 14.8200 14.8393 14.8393 14.9054 14.9054 14.9219 14.9219 15.0896 15.0896 15.2189 15.2189 15.4649 15.4649 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 0.9989 0.9989 0.5266 0.5266 0.0017 0.0017 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 = 0.0000-0.5774 0.0000 ( 14694 PWs) bands (ev): -64.7784 -64.7784 -64.7714 -64.7714 -64.7463 -64.7463 -64.7384 -64.7384 -64.7213 -64.7213 -64.7211 -64.7211 -64.6952 -64.6952 -64.6800 -64.6800 -34.5722 -34.5722 -34.5635 -34.5635 -34.5515 -34.5515 -34.5083 -34.5083 -34.4753 -34.4753 -34.4606 -34.4606 -34.4510 -34.4510 -34.3962 -34.3962 -33.4588 -33.4588 -33.4291 -33.4291 -33.3845 -33.3845 -33.3550 -33.3550 -33.3383 -33.3383 -33.2906 -33.2906 -33.2763 -33.2763 -33.2720 -33.2720 -33.2650 -33.2650 -33.2470 -33.2470 -33.2356 -33.2356 -33.2164 -33.2164 -33.1709 -33.1709 -33.1693 -33.1693 -33.1497 -33.1497 -33.1144 -33.1144 8.8398 8.8398 9.2176 9.2176 9.8928 9.8928 10.0415 10.0415 10.3761 10.3761 10.7019 10.7019 10.8375 10.8375 10.8479 10.8479 10.9424 10.9424 11.3858 11.3858 11.6083 11.6083 11.6326 11.6326 11.8405 11.8405 11.8782 11.8782 11.9706 11.9706 12.0045 12.0045 12.0423 12.0423 12.1295 12.1295 12.1586 12.1586 12.3020 12.3020 12.3318 12.3318 12.3430 12.3430 12.3455 12.3455 12.3745 12.3745 12.4401 12.4401 12.4593 12.4593 12.5577 12.5577 12.5605 12.5605 12.6348 12.6348 12.6487 12.6487 12.7326 12.7326 12.8801 12.8801 12.9029 12.9029 13.1675 13.1675 13.8801 13.8801 14.1394 14.1394 14.1860 14.1860 14.3360 14.3360 14.3577 14.3577 14.4145 14.4145 14.4150 14.4150 14.4421 14.4421 14.4796 14.4796 14.7014 14.7014 14.8110 14.8110 15.0583 15.0583 15.1263 15.1263 15.1603 15.1603 15.2526 15.2526 15.3123 15.3123 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 0.9854 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2029 ( 14712 PWs) bands (ev): -64.7788 -64.7788 -64.7756 -64.7756 -64.7477 -64.7477 -64.7433 -64.7433 -64.7200 -64.7200 -64.7195 -64.7195 -64.6902 -64.6902 -64.6817 -64.6817 -34.5701 -34.5701 -34.5661 -34.5661 -34.5430 -34.5430 -34.5228 -34.5228 -34.4731 -34.4731 -34.4681 -34.4681 -34.4298 -34.4298 -34.4057 -34.4057 -33.4521 -33.4521 -33.4377 -33.4377 -33.3741 -33.3741 -33.3571 -33.3571 -33.3356 -33.3356 -33.3076 -33.3076 -33.2847 -33.2847 -33.2765 -33.2765 -33.2590 -33.2590 -33.2522 -33.2522 -33.2223 -33.2223 -33.1965 -33.1965 -33.1877 -33.1877 -33.1629 -33.1629 -33.1440 -33.1440 -33.1233 -33.1233 9.0218 9.0218 9.3578 9.3578 9.5896 9.5896 9.9194 9.9194 10.5989 10.5989 10.6668 10.6668 10.7045 10.7045 10.7801 10.7801 11.0371 11.0371 11.4393 11.4393 11.5202 11.5202 11.5679 11.5679 11.8141 11.8141 11.9204 11.9204 11.9523 11.9523 11.9790 11.9790 12.0079 12.0079 12.0480 12.0480 12.1993 12.1993 12.2426 12.2426 12.3110 12.3110 12.3176 12.3176 12.3404 12.3404 12.3592 12.3592 12.3666 12.3666 12.4077 12.4077 12.4527 12.4527 12.5133 12.5133 12.7564 12.7564 12.7952 12.7952 12.8633 12.8633 12.9401 12.9401 13.2640 13.2640 13.4441 13.4441 13.8134 13.8134 13.8800 13.8800 13.9662 13.9662 14.0634 14.0634 14.1354 14.1354 14.1731 14.1731 14.4314 14.4314 14.4548 14.4548 14.7118 14.7118 14.7920 14.7920 14.9269 14.9269 14.9715 14.9715 15.0033 15.0033 15.0250 15.0250 15.0670 15.0670 15.5136 15.5136 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 0.9999 0.9999 0.9855 0.9855 0.1072 0.1072 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 14759 PWs) bands (ev): -64.7925 -64.7925 -64.7851 -64.7851 -64.7364 -64.7364 -64.7323 -64.7323 -64.7224 -64.7224 -64.7203 -64.7203 -64.6969 -64.6969 -64.6833 -64.6833 -34.5805 -34.5805 -34.5762 -34.5762 -34.5493 -34.5493 -34.5351 -34.5351 -34.4915 -34.4915 -34.4603 -34.4603 -34.4319 -34.4319 -34.3774 -34.3774 -33.4599 -33.4599 -33.4454 -33.4454 -33.3798 -33.3798 -33.3713 -33.3713 -33.3607 -33.3607 -33.3346 -33.3346 -33.2805 -33.2805 -33.2666 -33.2666 -33.2533 -33.2533 -33.2304 -33.2304 -33.1982 -33.1982 -33.1851 -33.1851 -33.1681 -33.1681 -33.1504 -33.1504 -33.1425 -33.1425 -33.1195 -33.1195 7.6993 7.6993 9.3777 9.3777 9.9700 9.9700 10.1859 10.1859 10.3938 10.3938 10.4155 10.4155 10.6874 10.6874 10.8839 10.8839 11.0627 11.0627 11.0871 11.0871 11.3518 11.3518 11.5394 11.5394 11.6346 11.6346 11.7237 11.7237 11.8071 11.8071 11.9973 11.9973 12.0200 12.0200 12.1984 12.1984 12.2233 12.2233 12.2864 12.2864 12.3064 12.3064 12.3382 12.3382 12.4106 12.4106 12.4564 12.4564 12.5223 12.5223 12.7142 12.7142 12.7572 12.7572 12.8127 12.8127 12.8367 12.8367 13.0192 13.0192 13.1538 13.1538 13.3933 13.3933 13.4012 13.4012 13.5419 13.5419 13.8732 13.8732 13.9189 13.9189 14.0641 14.0641 14.1456 14.1456 14.1999 14.1999 14.2973 14.2973 14.3334 14.3334 14.4718 14.4718 14.6132 14.6132 14.7201 14.7201 14.7929 14.7929 14.8196 14.8196 14.9555 14.9555 15.1189 15.1189 15.1853 15.1853 15.3907 15.3907 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 0.9911 0.9911 0.7955 0.7955 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2029 ( 14730 PWs) bands (ev): -64.7903 -64.7903 -64.7857 -64.7857 -64.7344 -64.7344 -64.7335 -64.7335 -64.7216 -64.7216 -64.7206 -64.7206 -64.6915 -64.6915 -64.6839 -64.6839 -34.5794 -34.5794 -34.5771 -34.5771 -34.5455 -34.5455 -34.5380 -34.5380 -34.4884 -34.4884 -34.4760 -34.4760 -34.4110 -34.4110 -34.3868 -34.3868 -33.4574 -33.4574 -33.4475 -33.4475 -33.3794 -33.3794 -33.3698 -33.3698 -33.3485 -33.3485 -33.3275 -33.3275 -33.3095 -33.3095 -33.2983 -33.2983 -33.2240 -33.2240 -33.2105 -33.2105 -33.1971 -33.1971 -33.1820 -33.1820 -33.1719 -33.1719 -33.1568 -33.1568 -33.1393 -33.1393 -33.1261 -33.1261 7.9721 7.9721 8.6933 8.6933 10.2697 10.2697 10.3529 10.3529 10.4153 10.4153 10.4370 10.4370 10.5738 10.5738 10.9406 10.9406 11.0919 11.0919 11.2081 11.2081 11.2388 11.2388 11.4114 11.4114 11.7086 11.7086 11.7782 11.7782 11.8126 11.8126 12.0214 12.0214 12.0488 12.0488 12.1012 12.1012 12.1036 12.1036 12.1711 12.1711 12.3375 12.3375 12.3985 12.3985 12.4132 12.4132 12.4283 12.4283 12.6543 12.6543 12.7741 12.7741 12.7818 12.7818 12.8783 12.8783 12.9982 12.9982 13.0457 13.0457 13.2191 13.2191 13.3314 13.3314 13.4020 13.4020 13.5788 13.5788 13.7673 13.7673 13.9065 13.9065 13.9463 13.9463 13.9771 13.9771 14.0791 14.0791 14.1044 14.1044 14.3022 14.3022 14.4671 14.4671 14.6241 14.6241 14.7940 14.7940 14.8371 14.8371 14.8875 14.8875 14.9381 14.9381 15.0951 15.0951 15.3645 15.3645 15.5427 15.5427 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 0.9065 0.9065 0.3422 0.3422 0.0510 0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14723 PWs) bands (ev): -64.7786 -64.7786 -64.7743 -64.7743 -64.7504 -64.7504 -64.7394 -64.7394 -64.7216 -64.7216 -64.7194 -64.7194 -64.6969 -64.6969 -64.6786 -64.6786 -34.5696 -34.5696 -34.5640 -34.5640 -34.5516 -34.5516 -34.5117 -34.5117 -34.4733 -34.4733 -34.4607 -34.4607 -34.4524 -34.4524 -34.3955 -34.3955 -33.4593 -33.4593 -33.4294 -33.4294 -33.3800 -33.3800 -33.3609 -33.3609 -33.3350 -33.3350 -33.3050 -33.3050 -33.2832 -33.2832 -33.2686 -33.2686 -33.2559 -33.2559 -33.2419 -33.2419 -33.2258 -33.2258 -33.2118 -33.2118 -33.1884 -33.1884 -33.1603 -33.1603 -33.1471 -33.1471 -33.1208 -33.1208 8.6004 8.6004 9.6337 9.6337 9.9023 9.9023 10.1556 10.1556 10.3608 10.3608 10.6244 10.6244 10.6490 10.6490 10.7972 10.7972 10.8799 10.8799 11.2756 11.2756 11.6640 11.6640 11.6823 11.6823 11.7751 11.7751 11.8369 11.8369 11.8495 11.8495 11.9898 11.9898 12.0137 12.0137 12.0526 12.0526 12.2257 12.2257 12.2391 12.2391 12.3309 12.3309 12.3630 12.3630 12.4389 12.4389 12.4433 12.4433 12.4846 12.4846 12.5001 12.5001 12.5430 12.5430 12.7021 12.7021 12.7106 12.7106 12.7427 12.7427 12.8020 12.8020 12.8965 12.8965 13.0405 13.0405 13.1932 13.1932 13.7825 13.7825 13.9174 13.9174 14.0009 14.0009 14.0853 14.0853 14.1780 14.1780 14.3260 14.3260 14.5266 14.5266 14.5688 14.5688 14.6240 14.6240 14.7407 14.7407 14.8600 14.8600 14.9129 14.9129 14.9928 14.9928 15.2223 15.2223 15.3950 15.3950 15.4098 15.4098 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 0.8132 0.8132 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2029 ( 14720 PWs) bands (ev): -64.7782 -64.7782 -64.7752 -64.7752 -64.7481 -64.7481 -64.7428 -64.7428 -64.7211 -64.7211 -64.7204 -64.7204 -64.6912 -64.6912 -64.6819 -64.6819 -34.5685 -34.5685 -34.5649 -34.5649 -34.5441 -34.5441 -34.5243 -34.5243 -34.4736 -34.4736 -34.4690 -34.4690 -34.4294 -34.4294 -34.4050 -34.4050 -33.4554 -33.4554 -33.4328 -33.4328 -33.3796 -33.3796 -33.3515 -33.3515 -33.3360 -33.3360 -33.3114 -33.3114 -33.2981 -33.2981 -33.2763 -33.2763 -33.2550 -33.2550 -33.2366 -33.2366 -33.2178 -33.2178 -33.2020 -33.2020 -33.1846 -33.1846 -33.1602 -33.1602 -33.1472 -33.1472 -33.1289 -33.1289 8.8200 8.8200 9.3601 9.3601 9.8590 9.8590 10.1253 10.1253 10.5206 10.5206 10.5938 10.5938 10.6791 10.6791 10.7506 10.7506 11.0472 11.0472 11.3283 11.3283 11.4761 11.4761 11.5736 11.5736 11.7895 11.7895 11.8483 11.8483 11.9408 11.9408 11.9544 11.9544 12.0251 12.0251 12.0411 12.0411 12.1359 12.1359 12.2207 12.2207 12.2402 12.2402 12.2815 12.2815 12.3228 12.3228 12.3798 12.3798 12.4358 12.4358 12.4837 12.4837 12.5300 12.5300 12.5967 12.5967 12.7877 12.7877 12.8669 12.8669 12.9843 12.9843 13.1532 13.1532 13.2915 13.2915 13.3664 13.3664 13.7229 13.7229 13.7660 13.7660 13.8177 13.8177 13.9524 13.9524 14.1651 14.1651 14.2027 14.2027 14.2825 14.2825 14.3963 14.3963 14.7902 14.7902 14.8228 14.8228 14.8766 14.8766 14.9161 14.9161 15.1090 15.1090 15.2332 15.2332 15.3547 15.3547 15.4182 15.4182 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 0.9998 0.9998 0.2486 0.2486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14784 PWs) bands (ev): -64.7712 -64.7712 -64.7712 -64.7712 -64.7659 -64.7659 -64.7469 -64.7469 -64.7209 -64.7209 -64.7209 -64.7209 -64.6995 -64.6995 -64.6782 -64.6782 -34.5643 -34.5643 -34.5576 -34.5576 -34.5554 -34.5554 -34.4990 -34.4990 -34.4692 -34.4692 -34.4618 -34.4617 -34.4601 -34.4601 -34.4040 -34.4040 -33.4606 -33.4606 -33.4179 -33.4179 -33.3925 -33.3925 -33.3422 -33.3422 -33.3172 -33.3172 -33.3155 -33.3155 -33.2843 -33.2843 -33.2677 -33.2677 -33.2545 -33.2545 -33.2418 -33.2418 -33.2285 -33.2285 -33.2198 -33.2198 -33.2057 -33.2057 -33.1629 -33.1629 -33.1456 -33.1456 -33.1271 -33.1271 9.1755 9.1755 9.7227 9.7227 9.7437 9.7437 10.2306 10.2306 10.4310 10.4310 10.5471 10.5471 10.5506 10.5506 10.7223 10.7223 10.7312 10.7312 11.1691 11.1691 11.7560 11.7560 11.7600 11.7600 11.8039 11.8039 11.8203 11.8203 11.9681 11.9681 11.9780 11.9780 11.9826 11.9826 12.0751 12.0751 12.1208 12.1208 12.1397 12.1397 12.2267 12.2267 12.3081 12.3081 12.4580 12.4580 12.4581 12.4581 12.5377 12.5377 12.5827 12.5827 12.6060 12.6060 12.6400 12.6400 12.6401 12.6401 12.8501 12.8501 12.8603 12.8603 12.9447 12.9447 12.9500 12.9500 13.1155 13.1155 13.7254 13.7254 13.7464 13.7464 13.8127 13.8127 13.8244 13.8244 13.8349 13.8349 14.1639 14.1639 14.7027 14.7027 14.7112 14.7112 14.7338 14.7338 14.7517 14.7517 14.9526 14.9526 14.9790 14.9790 15.1665 15.1665 15.1903 15.1903 15.2561 15.2561 15.4405 15.4405 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 0.9999 0.9999 0.9998 0.9998 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2029 ( 14700 PWs) bands (ev): -64.7689 -64.7689 -64.7689 -64.7689 -64.7573 -64.7573 -64.7486 -64.7486 -64.7198 -64.7198 -64.7198 -64.7198 -64.6915 -64.6915 -64.6787 -64.6787 -34.5643 -34.5643 -34.5589 -34.5589 -34.5455 -34.5455 -34.5196 -34.5196 -34.4679 -34.4679 -34.4617 -34.4617 -34.4392 -34.4392 -34.4138 -34.4138 -33.4571 -33.4571 -33.4211 -33.4211 -33.3894 -33.3894 -33.3392 -33.3392 -33.3222 -33.3222 -33.3154 -33.3154 -33.2848 -33.2848 -33.2838 -33.2838 -33.2483 -33.2483 -33.2392 -33.2392 -33.2388 -33.2388 -33.2135 -33.2135 -33.1834 -33.1834 -33.1560 -33.1560 -33.1555 -33.1555 -33.1346 -33.1346 9.3246 9.3246 9.7308 9.7308 9.8950 9.8950 9.9168 9.9168 10.3979 10.3979 10.4060 10.4060 10.7260 10.7260 10.7279 10.7279 11.0047 11.0047 11.2649 11.2649 11.6089 11.6089 11.6139 11.6139 11.7818 11.7818 11.7893 11.7893 11.9164 11.9164 11.9218 11.9218 12.0276 12.0276 12.0373 12.0373 12.1196 12.1196 12.1293 12.1293 12.1788 12.1788 12.1936 12.1936 12.2894 12.2894 12.2900 12.2900 12.4366 12.4366 12.4376 12.4376 12.6676 12.6676 12.7034 12.7034 12.7205 12.7205 12.8215 12.8215 13.1476 13.1476 13.2273 13.2273 13.2350 13.2350 13.3979 13.3979 13.5759 13.5759 13.6033 13.6033 13.6106 13.6106 13.8971 13.8971 14.0481 14.0481 14.1027 14.1027 14.3625 14.3625 14.3747 14.3747 14.8389 14.8389 14.8571 14.8571 15.0185 15.0185 15.0304 15.0304 15.2120 15.2120 15.3422 15.3422 15.3571 15.3571 15.3702 15.3702 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 0.9508 0.9508 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9374 ev ! total energy = -1678.15533554 Ry Harris-Foulkes estimate = -1678.15533554 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1071.91442863 Ry hartree contribution = 594.65493213 Ry xc contribution = -207.16781603 Ry ewald contribution = -993.72677463 Ry smearing contrib. (-TS) = -0.00124838 Ry convergence has been achieved in 19 iterations Writing output data file ZrMn2.save init_run : 5.09s CPU 5.29s WALL ( 1 calls) electrons : 287.29s CPU 290.29s WALL ( 1 calls) Called by init_run: wfcinit : 4.98s CPU 5.14s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 262.92s CPU 265.63s WALL ( 19 calls) sum_band : 24.04s CPU 24.29s WALL ( 19 calls) v_of_rho : 0.15s CPU 0.13s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.14s CPU 0.13s WALL ( 20 calls) mix_rho : 0.15s CPU 0.15s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.76s WALL ( 546 calls) cegterg : 249.50s CPU 252.13s WALL ( 266 calls) Called by sum_band: Called by *egterg: h_psi : 148.97s CPU 150.38s WALL ( 1284 calls) g_psi : 0.42s CPU 0.40s WALL ( 1004 calls) cdiaghg : 63.76s CPU 64.68s WALL ( 1270 calls) cegterg:over : 14.98s CPU 14.92s WALL ( 1004 calls) cegterg:upda : 13.69s CPU 13.84s WALL ( 1004 calls) cegterg:last : 5.31s CPU 5.34s WALL ( 283 calls) cdiaghg:chol : 4.12s CPU 4.29s WALL ( 1270 calls) cdiaghg:inve : 3.20s CPU 3.24s WALL ( 1270 calls) cdiaghg:para : 5.92s CPU 6.03s WALL ( 2540 calls) Called by h_psi: h_psi:vloc : 119.36s CPU 120.67s WALL ( 1284 calls) h_psi:vnl : 28.68s CPU 28.72s WALL ( 1284 calls) add_vuspsi : 14.58s CPU 14.59s WALL ( 1284 calls) General routines calbec : 14.09s CPU 14.12s WALL ( 1284 calls) fft : 0.16s CPU 0.14s WALL ( 337 calls) fftw : 133.38s CPU 134.69s WALL ( 561248 calls) Parallel routines fft_scatter : 38.04s CPU 38.02s WALL ( 561585 calls) PWSCF : 4m57.38s CPU 5m 2.00s WALL This run was terminated on: 20:28:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=