Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:24:33 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 104 104 28 3588 3588 508 Max 105 105 29 3591 3591 511 Sum 3745 3745 1027 129195 129195 18369 bravais-lattice index = 14 lattice parameter (alat) = 13.0336 a.u. unit-cell volume = 1336.5324 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 174.00 number of Kohn-Sham states= 208 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)= 13.033629 celldm(2)= 1.000000 celldm(3)= 0.697032 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 0.697032 ) 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 1.434654 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Si 4.00 28.08550 Si( 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 ) ( -0.3485160 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3485160 ) 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 ) ( -0.3485160 ) 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 ) ( -0.3485160 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3485160 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3485160 ) 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 ) ( 0.3485160 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3485160 ) 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 ) ( 0.3485160 ) 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 ) ( 0.3485160 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3485160 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3485160 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2869308), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5738617), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2869308), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5738617), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2869308), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5738617), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2869308), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5738617), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 129195 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.92 Mb ( 920, 208) NL pseudopotentials 3.82 Mb ( 460, 544) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3590) G-vector shells 0.01 Mb ( 1619) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.68 Mb ( 920, 832) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 3.45 Mb ( 544, 2, 208) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 173.99148, renormalised to 174.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 75.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 34.0 secs total energy = -2112.80074756 Ry Harris-Foulkes estimate = -2118.78646005 Ry estimated scf accuracy < 7.29480847 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 4.2 total cpu time spent up to now is 66.1 secs total energy = -2103.38519877 Ry Harris-Foulkes estimate = -2138.80181172 Ry estimated scf accuracy < 208.54302394 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 5.8 total cpu time spent up to now is 103.4 secs total energy = -2113.53240030 Ry Harris-Foulkes estimate = -2122.69360307 Ry estimated scf accuracy < 66.10654892 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 2.9 total cpu time spent up to now is 124.1 secs total energy = -2117.22392748 Ry Harris-Foulkes estimate = -2117.45943983 Ry estimated scf accuracy < 2.48257657 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 1.1 total cpu time spent up to now is 139.5 secs total energy = -2117.34764664 Ry Harris-Foulkes estimate = -2117.36618264 Ry estimated scf accuracy < 0.13527614 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 3.8 total cpu time spent up to now is 160.8 secs total energy = -2117.36078812 Ry Harris-Foulkes estimate = -2117.36741445 Ry estimated scf accuracy < 0.07524462 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 176.6 secs total energy = -2117.36442447 Ry Harris-Foulkes estimate = -2117.36447940 Ry estimated scf accuracy < 0.00050513 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 4.8 total cpu time spent up to now is 205.5 secs total energy = -2117.36433511 Ry Harris-Foulkes estimate = -2117.36504502 Ry estimated scf accuracy < 0.01038133 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 3.1 total cpu time spent up to now is 225.6 secs total energy = -2117.36469625 Ry Harris-Foulkes estimate = -2117.36470494 Ry estimated scf accuracy < 0.00008919 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-08, avg # of iterations = 1.5 total cpu time spent up to now is 241.5 secs total energy = -2117.36470121 Ry Harris-Foulkes estimate = -2117.36470157 Ry estimated scf accuracy < 0.00000086 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-10, avg # of iterations = 4.0 total cpu time spent up to now is 267.3 secs total energy = -2117.36470174 Ry Harris-Foulkes estimate = -2117.36470190 Ry estimated scf accuracy < 0.00000163 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 283.8 secs total energy = -2117.36470179 Ry Harris-Foulkes estimate = -2117.36470180 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 3.8 total cpu time spent up to now is 306.8 secs total energy = -2117.36470180 Ry Harris-Foulkes estimate = -2117.36470180 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 1.0 total cpu time spent up to now is 322.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16207 PWs) bands (ev): -63.1742 -63.1742 -63.1712 -63.1712 -63.0908 -63.0908 -63.0889 -63.0889 -63.0889 -63.0889 -63.0780 -63.0780 -63.0779 -63.0779 -63.0779 -63.0779 -63.0703 -63.0703 -63.0703 -63.0703 -33.0684 -33.0684 -33.0682 -33.0682 -32.8643 -32.8643 -32.8612 -32.8612 -32.8606 -32.8606 -32.8580 -32.8580 -32.8527 -32.8527 -32.8396 -32.8396 -32.8391 -32.8391 -32.7949 -32.7949 -31.9267 -31.9267 -31.9257 -31.9257 -31.7024 -31.7024 -31.6995 -31.6995 -31.6946 -31.6946 -31.6868 -31.6868 -31.6830 -31.6830 -31.6731 -31.6731 -31.6510 -31.6510 -31.6485 -31.6485 -31.6348 -31.6348 -31.6255 -31.6255 -31.5988 -31.5988 -31.5967 -31.5967 -31.5934 -31.5934 -31.5907 -31.5907 -31.5898 -31.5898 -31.5750 -31.5750 -31.5688 -31.5688 -31.5489 -31.5489 3.7063 3.7063 6.1158 6.1158 6.1225 6.1225 7.9239 7.9239 7.9284 7.9284 8.5619 8.5619 8.7270 8.7270 9.7267 9.7267 10.5704 10.5704 10.5790 10.5790 10.8562 10.8562 11.1994 11.1994 11.2104 11.2104 11.3014 11.3014 11.3055 11.3055 12.3874 12.3874 12.3978 12.3978 12.5447 12.5447 12.8644 12.8644 12.8825 12.8825 12.8844 12.8844 12.9347 12.9347 12.9380 12.9380 13.0777 13.0777 13.0823 13.0823 13.1652 13.1652 13.1667 13.1667 13.1781 13.1781 13.3358 13.3358 13.5037 13.5037 13.6008 13.6008 13.6205 13.6205 14.0376 14.0376 14.0491 14.0491 14.5428 14.5428 14.5826 14.5826 14.7445 14.7445 14.8602 14.8602 14.9489 14.9489 14.9772 14.9772 15.0048 15.0048 15.3805 15.3805 15.4420 15.4420 15.4505 15.4505 15.4761 15.4761 15.5304 15.5304 15.5516 15.5516 15.6163 15.6163 15.6250 15.6250 15.9867 15.9867 16.0190 16.0190 16.0644 16.0644 16.0794 16.0794 16.0904 16.0904 16.1174 16.1174 16.1424 16.1424 16.1941 16.1941 16.4916 16.4916 16.7334 16.7334 17.5765 17.5765 17.6159 17.6159 17.6285 17.6285 18.0257 18.0257 18.0518 18.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9737 0.9737 0.9519 0.9519 0.7516 0.7516 0.0530 0.0530 0.0117 0.0117 0.0001 0.0001 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 0.0000 0.0000 k = 0.0000 0.0000 0.2869 ( 16130 PWs) bands (ev): -63.1650 -63.1650 -63.1629 -63.1629 -63.0942 -63.0942 -63.0936 -63.0936 -63.0865 -63.0865 -63.0778 -63.0778 -63.0740 -63.0740 -63.0740 -63.0740 -63.0680 -63.0680 -63.0680 -63.0680 -33.0414 -33.0414 -33.0412 -33.0412 -32.8761 -32.8761 -32.8713 -32.8713 -32.8592 -32.8592 -32.8588 -32.8588 -32.8478 -32.8478 -32.8417 -32.8417 -32.8414 -32.8414 -32.8014 -32.8014 -31.9073 -31.9073 -31.9061 -31.9061 -31.7045 -31.7044 -31.6930 -31.6930 -31.6918 -31.6918 -31.6883 -31.6883 -31.6845 -31.6845 -31.6784 -31.6784 -31.6757 -31.6757 -31.6655 -31.6655 -31.6338 -31.6338 -31.6324 -31.6324 -31.6040 -31.6040 -31.6036 -31.6036 -31.6010 -31.6010 -31.5952 -31.5952 -31.5902 -31.5902 -31.5695 -31.5695 -31.5691 -31.5691 -31.5502 -31.5502 3.9603 3.9603 6.2976 6.2976 6.3040 6.3040 7.3498 7.3498 7.8991 7.8991 7.9026 7.9026 8.9995 8.9995 9.9533 9.9533 9.9638 9.9638 10.8173 10.8173 11.0313 11.0313 11.0423 11.0423 11.1101 11.1101 11.9834 11.9834 11.9878 11.9878 12.1233 12.1233 12.3946 12.3946 12.4028 12.4028 12.7099 12.7099 12.8173 12.8173 12.8223 12.8223 12.9195 12.9195 13.0229 13.0229 13.0316 13.0316 13.0916 13.0916 13.0943 13.0943 13.1056 13.1056 13.2680 13.2680 13.4092 13.4092 13.4952 13.4952 13.5025 13.5025 13.8976 13.8976 14.2020 14.2020 14.2210 14.2210 14.4695 14.4695 14.5290 14.5290 14.5650 14.5650 14.7187 14.7187 15.0056 15.0056 15.0279 15.0279 15.2787 15.2787 15.2886 15.2886 15.2960 15.2960 15.3369 15.3369 15.3418 15.3418 15.5340 15.5340 15.5659 15.5659 15.6722 15.6722 15.6799 15.6799 15.9047 15.9047 15.9278 15.9278 15.9430 15.9430 15.9703 15.9703 16.0970 16.0970 16.1167 16.1167 16.1547 16.1547 16.1796 16.1796 16.5992 16.5992 16.6931 16.6931 17.1142 17.1142 17.1400 17.1400 17.1672 17.1672 17.4782 17.4782 17.4818 17.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0412 0.0412 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5739 ( 16178 PWs) bands (ev): -63.1447 -63.1447 -63.1419 -63.1419 -63.1198 -63.1198 -63.1154 -63.1154 -63.0869 -63.0869 -63.0815 -63.0815 -63.0732 -63.0732 -63.0732 -63.0732 -63.0704 -63.0704 -63.0704 -63.0704 -32.9778 -32.9778 -32.9775 -32.9775 -32.9145 -32.9145 -32.9127 -32.9127 -32.8540 -32.8540 -32.8538 -32.8538 -32.8473 -32.8473 -32.8472 -32.8472 -32.8346 -32.8346 -32.8172 -32.8172 -31.8490 -31.8490 -31.8474 -31.8474 -31.7619 -31.7619 -31.7589 -31.7589 -31.7000 -31.7000 -31.6948 -31.6948 -31.6880 -31.6880 -31.6836 -31.6836 -31.6728 -31.6728 -31.6494 -31.6494 -31.6463 -31.6463 -31.6271 -31.6271 -31.6211 -31.6211 -31.6103 -31.6103 -31.6079 -31.6079 -31.6074 -31.6074 -31.5815 -31.5815 -31.5733 -31.5733 -31.5615 -31.5615 -31.5545 -31.5545 4.7020 4.7020 5.8718 5.8718 6.8091 6.8091 6.8146 6.8146 7.4952 7.4952 7.4990 7.4990 9.7639 9.7639 9.8411 9.8411 9.8528 9.8528 10.4433 10.4433 10.4542 10.4542 10.8792 10.8792 11.7645 11.7645 11.8816 11.8816 12.4466 12.4466 12.4513 12.4513 12.4985 12.4985 12.4989 12.4989 12.7457 12.7457 12.8117 12.8117 12.9358 12.9358 12.9368 12.9368 13.0612 13.0612 13.0661 13.0661 13.1160 13.1160 13.1315 13.1315 13.1511 13.1511 13.1620 13.1620 13.2369 13.2369 13.2433 13.2433 13.7688 13.7688 14.1349 14.1349 14.1839 14.1839 14.3580 14.3580 14.3770 14.3770 14.4332 14.4332 14.4434 14.4434 14.4991 14.4991 14.9906 14.9906 15.0065 15.0065 15.1135 15.1135 15.1462 15.1462 15.2561 15.2561 15.2780 15.2780 15.4022 15.4022 15.4339 15.4339 15.5435 15.5435 15.5960 15.5960 15.6745 15.6745 15.6847 15.6847 15.7667 15.7667 15.7703 15.7703 15.7830 15.7830 16.1381 16.1381 16.1587 16.1587 16.3207 16.3207 16.3370 16.3370 16.3498 16.3498 16.6367 16.6367 16.6371 16.6371 16.6528 16.6528 16.6879 16.6879 16.8516 16.8516 16.8577 16.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9854 0.9854 0.0208 0.0208 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 16134 PWs) bands (ev): -63.1717 -63.1717 -63.1694 -63.1694 -63.0889 -63.0889 -63.0885 -63.0885 -63.0865 -63.0865 -63.0770 -63.0770 -63.0753 -63.0753 -63.0739 -63.0739 -63.0677 -63.0677 -63.0672 -63.0672 -33.0684 -33.0684 -33.0682 -33.0682 -32.8673 -32.8673 -32.8661 -32.8661 -32.8610 -32.8610 -32.8529 -32.8529 -32.8521 -32.8521 -32.8390 -32.8390 -32.8334 -32.8334 -32.7983 -32.7983 -31.9265 -31.9265 -31.9257 -31.9257 -31.7057 -31.7057 -31.7018 -31.7018 -31.6942 -31.6942 -31.6901 -31.6901 -31.6805 -31.6805 -31.6671 -31.6671 -31.6492 -31.6492 -31.6469 -31.6469 -31.6354 -31.6354 -31.6245 -31.6245 -31.6013 -31.6013 -31.5987 -31.5987 -31.5928 -31.5928 -31.5906 -31.5906 -31.5875 -31.5875 -31.5737 -31.5737 -31.5683 -31.5683 -31.5521 -31.5521 3.9321 3.9321 5.5824 5.5824 6.0083 6.0083 7.7445 7.7445 8.1053 8.1053 8.6505 8.6505 9.2506 9.2506 9.8417 9.8417 10.3510 10.3510 10.6061 10.6061 10.9324 10.9324 11.3261 11.3261 11.3350 11.3350 11.4692 11.4692 11.4792 11.4792 12.0390 12.0390 12.1304 12.1304 12.4565 12.4565 12.6129 12.6129 12.7919 12.7919 12.9755 12.9755 12.9832 12.9832 13.0096 13.0096 13.0389 13.0389 13.0410 13.0410 13.1903 13.1903 13.2850 13.2850 13.4232 13.4232 13.4276 13.4276 13.4606 13.4606 13.5117 13.5117 13.6985 13.6985 14.0098 14.0098 14.1679 14.1679 14.5016 14.5016 14.6095 14.6095 14.6466 14.6466 14.8457 14.8457 14.9375 14.9375 15.0357 15.0357 15.0744 15.0744 15.2991 15.2991 15.3410 15.3410 15.3499 15.3499 15.3827 15.3827 15.5191 15.5191 15.5653 15.5653 15.6678 15.6678 15.6817 15.6817 15.9095 15.9095 16.0099 16.0099 16.0796 16.0796 16.0996 16.0996 16.1654 16.1654 16.1679 16.1679 16.3091 16.3091 16.3256 16.3256 16.5238 16.5238 16.5575 16.5575 16.9661 16.9661 17.3475 17.3475 17.7308 17.7308 17.8850 17.8850 17.9395 17.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1138 0.1138 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2869 ( 16169 PWs) bands (ev): -63.1654 -63.1654 -63.1618 -63.1618 -63.0976 -63.0976 -63.0958 -63.0958 -63.0883 -63.0883 -63.0769 -63.0769 -63.0768 -63.0768 -63.0745 -63.0745 -63.0695 -63.0695 -63.0690 -63.0690 -33.0414 -33.0414 -33.0412 -33.0412 -32.8774 -32.8774 -32.8741 -32.8741 -32.8590 -32.8590 -32.8561 -32.8561 -32.8480 -32.8480 -32.8413 -32.8413 -32.8374 -32.8374 -32.8042 -32.8042 -31.9072 -31.9072 -31.9063 -31.9063 -31.7060 -31.7060 -31.6962 -31.6962 -31.6936 -31.6936 -31.6918 -31.6918 -31.6790 -31.6790 -31.6763 -31.6763 -31.6736 -31.6736 -31.6596 -31.6596 -31.6436 -31.6436 -31.6277 -31.6277 -31.6080 -31.6080 -31.6033 -31.6033 -31.6000 -31.6000 -31.5952 -31.5952 -31.5857 -31.5857 -31.5702 -31.5702 -31.5680 -31.5680 -31.5533 -31.5533 4.1822 4.1822 5.7910 5.7910 6.1908 6.1908 7.4971 7.4971 7.7513 7.7513 7.9648 7.9648 9.3959 9.3959 9.8938 9.8938 9.9233 9.9233 10.6135 10.6135 11.2893 11.2893 11.3166 11.3166 11.5834 11.5834 11.6946 11.6946 11.8727 11.8727 12.1126 12.1126 12.2779 12.2779 12.4898 12.4898 12.5079 12.5079 12.6642 12.6642 12.7438 12.7438 12.9004 12.9004 12.9965 12.9965 13.0747 13.0747 13.1227 13.1227 13.2649 13.2649 13.3556 13.3556 13.3851 13.3851 13.4168 13.4168 13.5126 13.5126 13.5809 13.5809 13.8473 13.8473 14.1375 14.1375 14.1724 14.1724 14.4524 14.4524 14.5811 14.5811 14.6180 14.6180 14.7069 14.7069 14.8570 14.8570 14.9522 14.9522 15.1990 15.1990 15.2201 15.2201 15.2436 15.2436 15.2625 15.2625 15.3708 15.3708 15.4423 15.4423 15.4990 15.4990 15.5883 15.5883 15.6534 15.6534 15.7946 15.7946 15.9556 15.9556 15.9745 15.9745 16.1017 16.1017 16.1445 16.1445 16.1592 16.1592 16.2156 16.2156 16.2282 16.2282 16.5116 16.5116 16.6582 16.6582 16.7248 16.7248 16.9570 16.9570 17.4858 17.4858 17.5463 17.5463 17.7888 17.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9731 0.9731 0.3602 0.3602 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5739 ( 16151 PWs) bands (ev): -63.1429 -63.1429 -63.1416 -63.1416 -63.1172 -63.1172 -63.1170 -63.1170 -63.0857 -63.0857 -63.0810 -63.0810 -63.0731 -63.0731 -63.0719 -63.0719 -63.0701 -63.0701 -63.0698 -63.0698 -32.9777 -32.9777 -32.9775 -32.9775 -32.9146 -32.9146 -32.9130 -32.9130 -32.8536 -32.8536 -32.8532 -32.8532 -32.8470 -32.8470 -32.8456 -32.8456 -32.8352 -32.8352 -32.8187 -32.8187 -31.8487 -31.8487 -31.8475 -31.8475 -31.7612 -31.7612 -31.7593 -31.7593 -31.7021 -31.7021 -31.6963 -31.6963 -31.6847 -31.6847 -31.6800 -31.6800 -31.6734 -31.6734 -31.6544 -31.6544 -31.6450 -31.6450 -31.6294 -31.6294 -31.6232 -31.6232 -31.6162 -31.6162 -31.6036 -31.6036 -31.6014 -31.6014 -31.5785 -31.5785 -31.5712 -31.5712 -31.5633 -31.5633 -31.5571 -31.5571 4.9128 4.9128 6.0590 6.0590 6.3859 6.3859 6.7120 6.7120 7.2430 7.2430 7.3915 7.3915 9.5996 9.5996 9.9151 9.9151 10.1231 10.1231 10.3423 10.3423 10.9326 10.9326 11.2933 11.2933 11.7618 11.7618 11.9657 11.9657 12.1793 12.1793 12.1905 12.1905 12.3568 12.3568 12.3693 12.3693 12.6176 12.6176 12.9144 12.9144 12.9660 12.9660 13.0588 13.0588 13.0632 13.0632 13.1442 13.1442 13.1546 13.1546 13.1864 13.1864 13.3605 13.3605 13.4012 13.4012 13.4425 13.4425 13.4843 13.4843 13.8544 13.8544 14.1770 14.1770 14.2112 14.2112 14.2636 14.2636 14.3979 14.3979 14.4443 14.4443 14.5000 14.5000 14.5357 14.5357 14.7412 14.7412 14.8590 14.8590 14.9644 14.9644 14.9763 14.9763 15.1636 15.1636 15.1995 15.1995 15.2332 15.2332 15.2577 15.2577 15.4720 15.4720 15.5295 15.5295 15.5420 15.5420 15.7418 15.7418 15.7536 15.7536 15.8905 15.8905 15.9621 15.9621 16.0003 16.0003 16.1554 16.1554 16.2224 16.2224 16.3848 16.3848 16.4351 16.4351 16.5269 16.5269 16.6229 16.6229 16.9137 16.9137 16.9811 16.9811 17.0167 17.0167 17.3394 17.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8031 0.8031 0.0562 0.0562 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16130 PWs) bands (ev): -63.1713 -63.1713 -63.1686 -63.1686 -63.0881 -63.0881 -63.0880 -63.0880 -63.0877 -63.0877 -63.0753 -63.0753 -63.0746 -63.0746 -63.0740 -63.0740 -63.0681 -63.0681 -63.0680 -63.0680 -33.0683 -33.0683 -33.0682 -33.0682 -32.8699 -32.8699 -32.8683 -32.8683 -32.8611 -32.8611 -32.8531 -32.8531 -32.8495 -32.8495 -32.8388 -32.8388 -32.8266 -32.8266 -32.8029 -32.8029 -31.9262 -31.9262 -31.9259 -31.9259 -31.7080 -31.7080 -31.7045 -31.7045 -31.6935 -31.6935 -31.6934 -31.6934 -31.6729 -31.6729 -31.6681 -31.6681 -31.6492 -31.6492 -31.6442 -31.6442 -31.6326 -31.6326 -31.6253 -31.6253 -31.6021 -31.6021 -31.6005 -31.6005 -31.5939 -31.5939 -31.5909 -31.5909 -31.5854 -31.5854 -31.5725 -31.5725 -31.5671 -31.5671 -31.5560 -31.5560 4.3857 4.3857 4.8905 4.8905 5.9142 5.9142 7.5906 7.5906 8.2093 8.2093 8.8315 8.8315 9.6596 9.6596 10.0485 10.0485 10.5339 10.5339 10.6442 10.6442 10.7206 10.7206 11.1116 11.1116 11.3668 11.3668 11.4775 11.4775 11.6912 11.6912 11.9329 11.9329 12.0889 12.0889 12.4450 12.4450 12.5026 12.5026 12.5346 12.5346 12.8004 12.8004 12.9328 12.9328 12.9735 12.9735 13.0873 13.0873 13.1449 13.1449 13.1927 13.1927 13.2674 13.2674 13.3373 13.3373 13.5154 13.5154 13.6407 13.6407 13.7458 13.7458 13.8494 13.8494 13.9889 13.9889 14.2871 14.2871 14.3447 14.3447 14.5966 14.5966 14.6898 14.6898 14.7134 14.7134 15.0320 15.0320 15.0579 15.0579 15.1542 15.1542 15.1846 15.1846 15.2003 15.2003 15.2069 15.2069 15.4069 15.4069 15.4706 15.4706 15.6024 15.6024 15.6936 15.6936 15.7359 15.7359 15.8520 15.8520 15.9934 15.9934 16.0451 16.0451 16.1496 16.1496 16.2611 16.2611 16.2896 16.2896 16.3305 16.3305 16.3410 16.3410 16.3832 16.3832 16.4889 16.4889 16.6232 16.6232 17.1840 17.1840 17.6761 17.6761 17.8548 17.8548 17.9356 17.9356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.8190 0.8190 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2869 ( 16152 PWs) bands (ev): -63.1636 -63.1636 -63.1634 -63.1634 -63.0963 -63.0963 -63.0957 -63.0957 -63.0887 -63.0887 -63.0776 -63.0776 -63.0764 -63.0764 -63.0730 -63.0730 -63.0680 -63.0680 -63.0677 -63.0677 -33.0413 -33.0413 -33.0412 -33.0412 -32.8783 -32.8783 -32.8765 -32.8765 -32.8590 -32.8590 -32.8541 -32.8541 -32.8483 -32.8483 -32.8411 -32.8411 -32.8326 -32.8326 -32.8079 -32.8079 -31.9068 -31.9068 -31.9065 -31.9065 -31.7073 -31.7073 -31.7003 -31.7003 -31.6946 -31.6946 -31.6921 -31.6921 -31.6768 -31.6768 -31.6737 -31.6737 -31.6690 -31.6690 -31.6555 -31.6555 -31.6508 -31.6508 -31.6270 -31.6270 -31.6100 -31.6100 -31.6041 -31.6041 -31.5995 -31.5995 -31.5936 -31.5936 -31.5825 -31.5825 -31.5708 -31.5708 -31.5664 -31.5664 -31.5573 -31.5573 4.6285 4.6285 5.1193 5.1193 6.0984 6.0984 7.6224 7.6224 7.7951 7.7951 7.8240 7.8240 9.4210 9.4210 9.9890 9.9890 10.5166 10.5166 10.6235 10.6235 11.0209 11.0209 11.2877 11.2877 11.5483 11.5483 11.8399 11.8399 11.9080 11.9080 12.1314 12.1314 12.2023 12.2023 12.3410 12.3410 12.5002 12.5002 12.6282 12.6282 12.7438 12.7438 12.8146 12.8146 13.0340 13.0340 13.0879 13.0879 13.2508 13.2508 13.3139 13.3139 13.3867 13.3867 13.4615 13.4615 13.5012 13.5012 13.7021 13.7021 13.8141 13.8141 13.8505 13.8505 14.0053 14.0053 14.1958 14.1958 14.2135 14.2135 14.6099 14.6099 14.6508 14.6508 14.6937 14.6937 14.8803 14.8803 15.0227 15.0227 15.0736 15.0736 15.0946 15.0946 15.1565 15.1565 15.1598 15.1598 15.3943 15.3943 15.4049 15.4049 15.4440 15.4440 15.4922 15.4922 15.6147 15.6147 15.7469 15.7469 15.9898 15.9898 16.0970 16.0970 16.1155 16.1155 16.1445 16.1445 16.2216 16.2216 16.2440 16.2440 16.2769 16.2769 16.2962 16.2962 16.4616 16.4616 16.8432 16.8432 16.9206 16.9206 17.6107 17.6107 17.6501 17.6501 17.9900 17.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9982 0.9982 0.9697 0.9697 0.4808 0.4808 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 0.0000 0.0000 k = 0.0000-0.5774 0.5739 ( 16170 PWs) bands (ev): -63.1445 -63.1445 -63.1423 -63.1423 -63.1179 -63.1179 -63.1168 -63.1168 -63.0851 -63.0851 -63.0795 -63.0795 -63.0749 -63.0749 -63.0735 -63.0735 -63.0716 -63.0716 -63.0702 -63.0702 -32.9777 -32.9777 -32.9775 -32.9775 -32.9147 -32.9147 -32.9135 -32.9135 -32.8533 -32.8533 -32.8527 -32.8527 -32.8469 -32.8469 -32.8438 -32.8438 -32.8359 -32.8359 -32.8205 -32.8205 -31.8483 -31.8483 -31.8478 -31.8478 -31.7606 -31.7606 -31.7598 -31.7598 -31.7039 -31.7039 -31.6975 -31.6975 -31.6807 -31.6807 -31.6790 -31.6790 -31.6695 -31.6695 -31.6626 -31.6626 -31.6439 -31.6439 -31.6312 -31.6312 -31.6244 -31.6244 -31.6202 -31.6202 -31.5998 -31.5998 -31.5973 -31.5973 -31.5754 -31.5754 -31.5691 -31.5691 -31.5654 -31.5654 -31.5606 -31.5606 5.3372 5.3372 5.7779 5.7779 6.4491 6.4491 6.5935 6.5935 6.7964 6.7964 7.3015 7.3015 9.4264 9.4264 9.9897 9.9897 10.5260 10.5260 10.6698 10.6698 11.1609 11.1609 11.4461 11.4461 11.6788 11.6788 11.7910 11.7910 11.9209 11.9209 11.9375 11.9375 12.3260 12.3260 12.3913 12.3913 12.6784 12.6784 12.8522 12.8522 13.0198 13.0198 13.1065 13.1065 13.1134 13.1134 13.2057 13.2057 13.2590 13.2590 13.5201 13.5201 13.5621 13.5621 13.5712 13.5712 13.7619 13.7619 13.7698 13.7698 13.8372 13.8372 13.9025 13.9025 14.1778 14.1778 14.2145 14.2145 14.3583 14.3583 14.4943 14.4943 14.5516 14.5516 14.5670 14.5670 14.5931 14.5931 14.7376 14.7376 14.7965 14.7965 14.8863 14.8863 14.9203 14.9203 15.1162 15.1162 15.1847 15.1847 15.2067 15.2067 15.2094 15.2094 15.3188 15.3188 15.5113 15.5113 15.6993 15.6993 15.7109 15.7109 15.9204 15.9204 16.0843 16.0843 16.1268 16.1268 16.1550 16.1550 16.1803 16.1803 16.2303 16.2303 16.3766 16.3766 16.5596 16.5596 16.7202 16.7202 16.9985 16.9985 17.2507 17.2507 17.4604 17.4604 17.9728 17.9728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1857 0.1857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 16131 PWs) bands (ev): -63.1718 -63.1718 -63.1703 -63.1703 -63.0883 -63.0883 -63.0869 -63.0869 -63.0869 -63.0869 -63.0757 -63.0757 -63.0751 -63.0751 -63.0730 -63.0730 -63.0690 -63.0690 -63.0673 -63.0673 -33.0683 -33.0683 -33.0682 -33.0682 -32.8695 -32.8695 -32.8691 -32.8691 -32.8590 -32.8590 -32.8533 -32.8533 -32.8530 -32.8530 -32.8342 -32.8342 -32.8293 -32.8293 -32.8028 -32.8028 -31.9262 -31.9262 -31.9259 -31.9259 -31.7086 -31.7086 -31.7037 -31.7037 -31.6939 -31.6939 -31.6929 -31.6929 -31.6761 -31.6761 -31.6636 -31.6636 -31.6537 -31.6537 -31.6390 -31.6390 -31.6347 -31.6347 -31.6262 -31.6262 -31.6018 -31.6018 -31.6002 -31.6002 -31.5943 -31.5943 -31.5902 -31.5902 -31.5858 -31.5858 -31.5728 -31.5728 -31.5672 -31.5672 -31.5558 -31.5558 4.3379 4.3379 5.0405 5.0405 5.7447 5.7447 7.6335 7.6335 8.3970 8.3970 8.7067 8.7067 9.8460 9.8460 10.0549 10.0549 10.1358 10.1358 10.5177 10.5177 10.9135 10.9135 11.0504 11.0504 11.3864 11.3864 11.6191 11.6191 11.7010 11.7010 11.8263 11.8263 12.3156 12.3156 12.3451 12.3451 12.3741 12.3741 12.6005 12.6005 12.7586 12.7586 12.9890 12.9890 13.0331 13.0331 13.0392 13.0392 13.1154 13.1154 13.2779 13.2779 13.3054 13.3054 13.4477 13.4477 13.5228 13.5228 13.5539 13.5539 13.6300 13.6300 13.8406 13.8406 13.9802 13.9802 14.3245 14.3245 14.3565 14.3565 14.6035 14.6035 14.6885 14.6885 14.7292 14.7292 14.9169 14.9169 14.9678 14.9678 15.1047 15.1047 15.2301 15.2301 15.2463 15.2463 15.3050 15.3050 15.4635 15.4635 15.5649 15.5649 15.6172 15.6172 15.6349 15.6349 15.7009 15.7009 15.8525 15.8525 16.0020 16.0020 16.0798 16.0798 16.0889 16.0889 16.1858 16.1858 16.2141 16.2141 16.3337 16.3337 16.3708 16.3708 16.3872 16.3872 16.4305 16.4305 16.6678 16.6678 17.4521 17.4521 17.6929 17.6929 17.7805 17.7805 18.0239 18.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8839 0.8839 0.0044 0.0044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2869 ( 16135 PWs) bands (ev): -63.1630 -63.1630 -63.1620 -63.1620 -63.0962 -63.0962 -63.0959 -63.0959 -63.0889 -63.0889 -63.0758 -63.0758 -63.0750 -63.0750 -63.0738 -63.0738 -63.0681 -63.0681 -63.0669 -63.0669 -33.0413 -33.0413 -33.0412 -33.0412 -32.8781 -32.8781 -32.8766 -32.8766 -32.8583 -32.8583 -32.8557 -32.8557 -32.8483 -32.8483 -32.8383 -32.8383 -32.8345 -32.8345 -32.8078 -32.8078 -31.9068 -31.9068 -31.9065 -31.9065 -31.7079 -31.7079 -31.6985 -31.6985 -31.6957 -31.6957 -31.6922 -31.6922 -31.6754 -31.6754 -31.6743 -31.6743 -31.6706 -31.6706 -31.6545 -31.6545 -31.6503 -31.6503 -31.6278 -31.6278 -31.6101 -31.6101 -31.6021 -31.6021 -31.6005 -31.6005 -31.5941 -31.5941 -31.5823 -31.5823 -31.5709 -31.5709 -31.5665 -31.5665 -31.5571 -31.5571 4.5811 4.5811 5.2675 5.2675 5.9379 5.9379 7.5760 7.5760 7.7951 7.7951 7.9734 7.9734 9.6849 9.6849 9.7691 9.7691 10.3827 10.3827 10.4409 10.4409 11.1519 11.1519 11.3537 11.3537 11.5989 11.5989 11.6906 11.6906 11.9194 11.9194 12.0986 12.0986 12.3612 12.3612 12.4636 12.4636 12.5035 12.5035 12.5491 12.5491 12.6892 12.6892 12.8831 12.8831 12.9001 12.9001 13.2577 13.2577 13.2709 13.2709 13.2987 13.2987 13.3866 13.3866 13.4995 13.4995 13.5557 13.5557 13.5912 13.5912 13.6959 13.6959 13.8855 13.8855 13.9504 13.9504 14.1723 14.1723 14.2924 14.2924 14.5956 14.5956 14.6483 14.6483 14.7779 14.7779 14.8806 14.8806 14.9528 14.9528 15.0710 15.0710 15.1102 15.1102 15.1715 15.1715 15.1988 15.1988 15.3956 15.3956 15.4183 15.4183 15.4621 15.4621 15.5257 15.5257 15.5979 15.5979 15.7220 15.7220 16.0087 16.0087 16.0283 16.0283 16.1079 16.1079 16.1414 16.1414 16.2143 16.2143 16.2229 16.2229 16.2359 16.2359 16.3613 16.3613 16.4350 16.4350 16.9915 16.9915 17.0717 17.0717 17.2415 17.2415 17.7045 17.7045 18.2281 18.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9953 0.9953 0.8940 0.8940 0.0729 0.0729 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5739 ( 16147 PWs) bands (ev): -63.1425 -63.1425 -63.1418 -63.1418 -63.1175 -63.1175 -63.1170 -63.1170 -63.0842 -63.0842 -63.0804 -63.0804 -63.0738 -63.0738 -63.0711 -63.0711 -63.0704 -63.0704 -63.0700 -63.0700 -32.9777 -32.9777 -32.9776 -32.9776 -32.9145 -32.9145 -32.9136 -32.9136 -32.8534 -32.8534 -32.8527 -32.8527 -32.8460 -32.8460 -32.8445 -32.8445 -32.8359 -32.8359 -32.8205 -32.8205 -31.8483 -31.8483 -31.8477 -31.8477 -31.7607 -31.7607 -31.7596 -31.7596 -31.7038 -31.7038 -31.6973 -31.6973 -31.6812 -31.6812 -31.6786 -31.6786 -31.6703 -31.6703 -31.6614 -31.6614 -31.6442 -31.6442 -31.6320 -31.6320 -31.6240 -31.6240 -31.6195 -31.6195 -31.5998 -31.5998 -31.5975 -31.5975 -31.5754 -31.5754 -31.5690 -31.5690 -31.5656 -31.5656 -31.5604 -31.5604 5.2898 5.2898 5.9236 5.9236 6.3844 6.3844 6.4915 6.4915 6.9184 6.9184 7.1941 7.1941 9.6730 9.6730 10.0932 10.0932 10.3819 10.3819 10.5032 10.5032 11.0274 11.0274 11.3548 11.3548 11.5614 11.5614 11.8116 11.8116 12.1562 12.1562 12.1849 12.1849 12.3459 12.3459 12.3547 12.3547 12.6069 12.6069 12.8403 12.8403 13.0580 13.0580 13.0651 13.0651 13.0981 13.0981 13.2239 13.2239 13.3172 13.3172 13.4747 13.4747 13.5657 13.5657 13.6527 13.6527 13.6740 13.6740 13.6850 13.6850 13.8669 13.8669 14.0295 14.0295 14.0837 14.0837 14.1207 14.1207 14.2970 14.2970 14.4235 14.4235 14.5019 14.5019 14.5922 14.5922 14.7667 14.7667 14.7731 14.7731 14.8513 14.8513 14.9856 14.9856 15.0753 15.0753 15.0927 15.0927 15.1488 15.1488 15.1882 15.1882 15.3102 15.3102 15.3175 15.3175 15.4191 15.4191 15.4365 15.4365 15.8470 15.8470 15.9096 15.9096 15.9756 15.9756 16.0603 16.0603 16.1623 16.1623 16.2012 16.2012 16.3644 16.3644 16.4182 16.4182 16.6069 16.6069 16.6260 16.6260 16.7650 16.7650 17.2310 17.2310 17.5502 17.5502 18.0804 18.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.4912 ev ! total energy = -2117.36470180 Ry Harris-Foulkes estimate = -2117.36470180 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1039.31891182 Ry hartree contribution = 603.80774119 Ry xc contribution = -264.78701073 Ry ewald contribution = -1417.06540933 Ry smearing contrib. (-TS) = -0.00111110 Ry convergence has been achieved in 14 iterations Writing output data file Mn5Si3.save init_run : 6.70s CPU 6.98s WALL ( 1 calls) electrons : 311.62s CPU 314.13s WALL ( 1 calls) Called by init_run: wfcinit : 6.35s CPU 6.57s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 276.35s CPU 278.53s WALL ( 14 calls) sum_band : 32.09s CPU 32.33s WALL ( 14 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.11s WALL ( 15 calls) newd : 3.10s CPU 3.18s WALL ( 15 calls) mix_rho : 0.11s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.88s WALL ( 348 calls) cegterg : 260.96s CPU 263.00s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.45s WALL ( 168 calls) addusdens : 0.86s CPU 0.89s WALL ( 14 calls) Called by *egterg: h_psi : 151.64s CPU 152.69s WALL ( 685 calls) s_psi : 17.26s CPU 17.22s WALL ( 685 calls) g_psi : 0.46s CPU 0.41s WALL ( 505 calls) cdiaghg : 57.20s CPU 57.89s WALL ( 673 calls) cegterg:over : 14.63s CPU 14.70s WALL ( 505 calls) cegterg:upda : 12.33s CPU 12.39s WALL ( 505 calls) cegterg:last : 4.85s CPU 4.83s WALL ( 168 calls) cdiaghg:chol : 3.92s CPU 3.95s WALL ( 673 calls) cdiaghg:inve : 3.00s CPU 3.06s WALL ( 673 calls) cdiaghg:para : 5.70s CPU 5.62s WALL ( 1346 calls) Called by h_psi: h_psi:vloc : 110.99s CPU 111.89s WALL ( 685 calls) h_psi:vnl : 39.63s CPU 39.73s WALL ( 685 calls) add_vuspsi : 20.72s CPU 20.77s WALL ( 685 calls) General routines calbec : 26.00s CPU 26.08s WALL ( 853 calls) fft : 0.34s CPU 0.36s WALL ( 281 calls) fftw : 124.95s CPU 125.99s WALL ( 441940 calls) Parallel routines fft_scatter : 34.06s CPU 34.40s WALL ( 442221 calls) PWSCF : 5m24.94s CPU 5m29.40s WALL This run was terminated on: 20:30: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=