Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:46:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 61 16 2241 2241 314 Max 63 63 17 2243 2243 319 Sum 4405 4405 1189 161407 161407 22733 bravais-lattice index = 14 lattice parameter (alat) = 14.1030 a.u. unit-cell volume = 1670.4777 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.103025 celldm(2)= 1.000000 celldm(3)= 0.687659 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 0.687659 ) 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 1.454209 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 Ti 12.00 47.86700 Ti( 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 ) ( 0.3438296 ) 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 0.2908418), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5816836), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2908418), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5816836), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2908418), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5816836), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2908418), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5816836), 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: 161407 G-vectors FFT dimensions: ( 81, 81, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.53 Mb ( 584, 172) NL pseudopotentials 2.42 Mb ( 292, 544) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2243) G-vector shells 0.01 Mb ( 1004) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.13 Mb ( 584, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.86 Mb ( 544, 2, 172) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 142.87732, renormalised to 144.00000 Starting wfc are 48 randomized atomic wfcs + 124 random wfc total cpu time spent up to now is 6.8 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.3 total cpu time spent up to now is 54.6 secs total energy = -1221.61936141 Ry Harris-Foulkes estimate = -1223.55975804 Ry estimated scf accuracy < 2.41015154 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 5.6 total cpu time spent up to now is 82.8 secs total energy = -1215.42321619 Ry Harris-Foulkes estimate = -1229.66107368 Ry estimated scf accuracy < 83.89755598 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 6.2 total cpu time spent up to now is 111.4 secs total energy = -1222.65204118 Ry Harris-Foulkes estimate = -1223.69067691 Ry estimated scf accuracy < 7.38797752 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 3.7 total cpu time spent up to now is 126.7 secs total energy = -1223.14113015 Ry Harris-Foulkes estimate = -1223.20515209 Ry estimated scf accuracy < 0.29843527 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 8.1 total cpu time spent up to now is 151.2 secs total energy = -1223.18905472 Ry Harris-Foulkes estimate = -1223.20286270 Ry estimated scf accuracy < 0.05748632 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 3.9 total cpu time spent up to now is 166.9 secs total energy = -1223.18985394 Ry Harris-Foulkes estimate = -1223.19307603 Ry estimated scf accuracy < 0.01089307 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-06, avg # of iterations = 7.0 total cpu time spent up to now is 190.5 secs total energy = -1223.19263205 Ry Harris-Foulkes estimate = -1223.19267781 Ry estimated scf accuracy < 0.00050372 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 4.3 total cpu time spent up to now is 206.8 secs total energy = -1223.19262297 Ry Harris-Foulkes estimate = -1223.19268179 Ry estimated scf accuracy < 0.00029362 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.4 total cpu time spent up to now is 221.5 secs total energy = -1223.19264014 Ry Harris-Foulkes estimate = -1223.19264578 Ry estimated scf accuracy < 0.00002641 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 6.6 total cpu time spent up to now is 244.1 secs total energy = -1223.19264941 Ry Harris-Foulkes estimate = -1223.19264984 Ry estimated scf accuracy < 0.00000210 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.5 total cpu time spent up to now is 259.3 secs total energy = -1223.19264966 Ry Harris-Foulkes estimate = -1223.19264967 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 7.2 total cpu time spent up to now is 284.1 secs total energy = -1223.19264971 Ry Harris-Foulkes estimate = -1223.19264972 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 2.9 total cpu time spent up to now is 298.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20121 PWs) bands (ev): -43.9786 -43.9786 -43.9623 -43.9623 -43.9623 -43.9623 -43.9495 -43.9495 -43.9484 -43.9484 -43.9484 -43.9484 -43.4239 -43.4239 -43.4235 -43.4235 -43.2610 -43.2610 -43.2607 -43.2607 -20.6808 -20.6808 -20.6795 -20.6795 -20.6785 -20.6785 -20.6519 -20.6519 -20.6477 -20.6477 -20.6015 -20.6015 -20.3338 -20.3338 -20.3328 -20.3328 -20.1489 -20.1489 -20.0754 -20.0754 -20.0621 -20.0621 -20.0548 -20.0548 -20.0546 -20.0546 -20.0470 -20.0470 -20.0076 -20.0076 -19.9975 -19.9975 -19.9687 -19.9687 -19.9520 -19.9520 -19.9364 -19.9364 -19.9167 -19.9167 -19.9048 -19.9048 -19.8851 -19.8851 -19.6450 -19.6450 -19.6447 -19.6447 -19.5316 -19.5316 -19.5222 -19.5222 -19.3977 -19.3977 -19.3943 -19.3943 -18.9875 -18.9875 -18.9871 -18.9871 2.6791 2.6791 4.5296 4.5296 4.5335 4.5335 5.7895 5.7895 5.7901 5.7901 6.3393 6.3393 7.8069 7.8069 8.4250 8.4250 9.2228 9.2228 9.2530 9.2530 9.2531 9.2531 9.7001 9.7001 9.7074 9.7074 9.7250 9.7250 9.7266 9.7266 10.4787 10.4787 10.4881 10.4881 11.3567 11.3567 11.3598 11.3598 11.4222 11.4222 11.4358 11.4358 11.4886 11.4886 11.5331 11.5331 11.6353 11.6353 11.7053 11.7053 11.7158 11.7158 11.8558 11.8558 11.9246 11.9246 11.9726 11.9726 12.3243 12.3243 12.3277 12.3277 12.4878 12.4878 13.1360 13.1360 13.1420 13.1420 13.4029 13.4029 13.4152 13.4152 13.4584 13.4584 13.5798 13.5798 13.8727 13.8727 13.8868 13.8868 14.1400 14.1400 14.6354 14.6354 14.6610 14.6610 14.7268 14.7268 14.7346 14.7346 15.0516 15.0579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2908 ( 20194 PWs) bands (ev): -43.9758 -43.9758 -43.9610 -43.9610 -43.9610 -43.9610 -43.9523 -43.9523 -43.9497 -43.9497 -43.9497 -43.9497 -43.4086 -43.4086 -43.4082 -43.4082 -43.2768 -43.2768 -43.2765 -43.2765 -20.6790 -20.6790 -20.6773 -20.6773 -20.6712 -20.6712 -20.6549 -20.6549 -20.6522 -20.6522 -20.6084 -20.6084 -20.2751 -20.2751 -20.2745 -20.2745 -20.1479 -20.1479 -20.0811 -20.0811 -20.0551 -20.0551 -20.0550 -20.0550 -20.0508 -20.0508 -20.0441 -20.0441 -20.0070 -20.0070 -19.9954 -19.9954 -19.9605 -19.9605 -19.9468 -19.9468 -19.9309 -19.9309 -19.9212 -19.9212 -19.9192 -19.9192 -19.8868 -19.8868 -19.6231 -19.6231 -19.6221 -19.6221 -19.5196 -19.5196 -19.5108 -19.5108 -19.4111 -19.4111 -19.4071 -19.4071 -19.0809 -19.0809 -19.0808 -19.0808 2.9026 2.9026 4.6744 4.6744 4.6781 4.6781 5.6417 5.6417 5.7713 5.7713 5.7717 5.7717 8.0460 8.0460 8.5987 8.5987 8.6063 8.6063 9.0577 9.0577 9.4306 9.4306 9.5109 9.5109 9.5139 9.5139 10.4768 10.4768 10.4786 10.4786 10.5497 10.5497 10.5594 10.5594 10.7194 10.7194 11.3075 11.3075 11.3076 11.3076 11.3722 11.3722 11.3832 11.3832 11.4449 11.4449 11.6314 11.6314 11.6945 11.6945 11.7763 11.7763 11.7868 11.7868 12.0415 12.0415 12.2737 12.2737 12.2765 12.2765 12.6392 12.6392 12.7203 12.7203 13.1223 13.1223 13.2257 13.2257 13.2357 13.2357 13.3965 13.3965 13.4099 13.4099 13.5177 13.5177 13.9560 13.9560 13.9655 13.9655 14.5049 14.5049 14.5520 14.5520 14.5614 14.5614 14.6115 14.6115 14.6348 14.6348 14.9351 14.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5817 ( 20152 PWs) bands (ev): -43.9685 -43.9685 -43.9595 -43.9595 -43.9575 -43.9575 -43.9575 -43.9575 -43.9532 -43.9532 -43.9532 -43.9532 -43.3682 -43.3682 -43.3680 -43.3680 -43.3178 -43.3178 -43.3177 -43.3177 -20.6723 -20.6723 -20.6723 -20.6723 -20.6630 -20.6630 -20.6626 -20.6626 -20.6512 -20.6512 -20.6271 -20.6271 -20.1781 -20.1781 -20.1707 -20.1707 -20.1360 -20.1360 -20.0957 -20.0957 -20.0561 -20.0561 -20.0471 -20.0471 -20.0400 -20.0400 -20.0244 -20.0244 -20.0133 -20.0133 -19.9846 -19.9846 -19.9490 -19.9490 -19.9457 -19.9457 -19.9349 -19.9349 -19.9274 -19.9274 -19.9236 -19.9236 -19.9027 -19.9027 -19.5222 -19.5222 -19.5197 -19.5197 -19.4873 -19.4873 -19.4803 -19.4803 -19.4455 -19.4455 -19.4402 -19.4402 -19.3064 -19.3064 -19.3049 -19.3049 3.5435 3.5435 4.5148 4.5148 5.0666 5.0666 5.0695 5.0695 5.5353 5.5353 5.5365 5.5365 8.4142 8.4142 8.4234 8.4234 8.7036 8.7036 8.9092 8.9092 8.9164 8.9164 9.6452 9.6452 9.9688 9.9688 10.0087 10.0087 10.7077 10.7077 10.7165 10.7165 10.8442 10.8442 10.8504 10.8504 10.9880 10.9880 11.1176 11.1176 11.4243 11.4243 11.4259 11.4259 11.4887 11.4887 11.4902 11.4902 11.8836 11.8836 11.9459 11.9459 11.9566 11.9566 12.0514 12.0514 12.1118 12.1118 12.1210 12.1210 13.1494 13.1494 13.1917 13.1917 13.2098 13.2098 13.2907 13.2907 13.3009 13.3009 13.3462 13.3462 13.3576 13.3576 13.5327 13.5327 14.1898 14.1898 14.1929 14.1929 14.5744 14.5744 14.5818 14.5818 14.6078 14.6078 14.6255 14.6256 14.6405 14.6405 14.6477 14.6477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20177 PWs) bands (ev): -43.9782 -43.9782 -43.9626 -43.9626 -43.9623 -43.9623 -43.9495 -43.9495 -43.9485 -43.9485 -43.9484 -43.9484 -43.4238 -43.4238 -43.4235 -43.4235 -43.2609 -43.2609 -43.2607 -43.2607 -20.6825 -20.6825 -20.6807 -20.6807 -20.6796 -20.6796 -20.6521 -20.6521 -20.6445 -20.6445 -20.6001 -20.6001 -20.3343 -20.3343 -20.3338 -20.3338 -20.1414 -20.1414 -20.0911 -20.0911 -20.0638 -20.0638 -20.0583 -20.0583 -20.0486 -20.0486 -20.0386 -20.0386 -20.0090 -20.0090 -19.9916 -19.9916 -19.9740 -19.9740 -19.9490 -19.9490 -19.9412 -19.9412 -19.9091 -19.9091 -19.9039 -19.9039 -19.8890 -19.8890 -19.6452 -19.6452 -19.6448 -19.6448 -19.5308 -19.5308 -19.5246 -19.5246 -19.3974 -19.3974 -19.3949 -19.3949 -18.9875 -18.9875 -18.9872 -18.9872 2.8770 2.8770 4.1846 4.1846 4.4400 4.4400 5.6748 5.6748 5.8994 5.8994 6.3938 6.3938 8.0889 8.0889 8.5153 8.5153 8.9314 8.9314 9.2518 9.2518 9.4052 9.4052 9.7093 9.7093 9.7333 9.7333 10.0134 10.0134 10.0359 10.0359 10.3528 10.3528 10.5602 10.5602 10.6773 10.6773 11.1816 11.1816 11.4147 11.4147 11.4309 11.4309 11.4457 11.4457 11.4711 11.4711 11.5938 11.5938 11.7470 11.7470 11.9694 11.9694 11.9846 11.9846 12.0063 12.0063 12.0199 12.0199 12.2098 12.2098 12.4098 12.4098 12.4443 12.4443 12.9797 12.9797 13.2896 13.2896 13.2964 13.2964 13.4549 13.4549 13.4769 13.4769 13.6656 13.6656 13.8655 13.8655 13.8784 13.8784 14.1664 14.1664 14.5014 14.5014 14.6076 14.6076 14.7645 14.7645 14.7885 14.7885 14.7942 14.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1630 0.1630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2908 ( 20174 PWs) bands (ev): -43.9755 -43.9755 -43.9613 -43.9613 -43.9610 -43.9610 -43.9522 -43.9522 -43.9498 -43.9498 -43.9497 -43.9497 -43.4085 -43.4085 -43.4083 -43.4083 -43.2767 -43.2767 -43.2766 -43.2766 -20.6800 -20.6800 -20.6780 -20.6780 -20.6725 -20.6725 -20.6553 -20.6553 -20.6494 -20.6494 -20.6073 -20.6073 -20.2758 -20.2758 -20.2748 -20.2748 -20.1401 -20.1401 -20.0923 -20.0923 -20.0622 -20.0622 -20.0537 -20.0537 -20.0472 -20.0472 -20.0410 -20.0410 -20.0026 -20.0026 -19.9932 -19.9932 -19.9659 -19.9659 -19.9445 -19.9445 -19.9377 -19.9377 -19.9226 -19.9226 -19.9071 -19.9071 -19.8905 -19.8905 -19.6228 -19.6228 -19.6221 -19.6221 -19.5186 -19.5186 -19.5127 -19.5127 -19.4106 -19.4106 -19.4077 -19.4077 -19.0809 -19.0809 -19.0808 -19.0808 3.0954 3.0954 4.3523 4.3523 4.5847 4.5847 5.6677 5.6677 5.7120 5.7120 5.8635 5.8635 8.1911 8.1911 8.5452 8.5452 8.5508 8.5508 8.9244 8.9244 9.6584 9.6584 9.7465 9.7465 9.9163 9.9163 10.2689 10.2689 10.2883 10.2883 10.4890 10.4890 10.6005 10.6005 10.9253 10.9253 10.9827 10.9827 11.2026 11.2026 11.3037 11.3037 11.3697 11.3697 11.4264 11.4264 11.6220 11.6220 11.8210 11.8210 11.8302 11.8302 11.9882 11.9882 12.0327 12.0327 12.3510 12.3510 12.4294 12.4294 12.5829 12.5829 12.6968 12.6968 13.0248 13.0248 13.1682 13.1682 13.2972 13.2972 13.4147 13.4147 13.4558 13.4558 13.6056 13.6056 13.7473 13.7473 13.9788 13.9788 14.3305 14.3305 14.4095 14.4095 14.4572 14.4572 14.5945 14.5946 14.6842 14.6842 14.7875 14.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5817 ( 20186 PWs) bands (ev): -43.9683 -43.9683 -43.9594 -43.9594 -43.9577 -43.9577 -43.9575 -43.9575 -43.9533 -43.9533 -43.9532 -43.9532 -43.3682 -43.3682 -43.3680 -43.3680 -43.3178 -43.3178 -43.3178 -43.3178 -20.6730 -20.6730 -20.6717 -20.6717 -20.6634 -20.6634 -20.6607 -20.6607 -20.6517 -20.6517 -20.6268 -20.6268 -20.1746 -20.1746 -20.1657 -20.1657 -20.1349 -20.1349 -20.1016 -20.1016 -20.0656 -20.0656 -20.0605 -20.0605 -20.0292 -20.0292 -20.0207 -20.0207 -20.0080 -20.0080 -19.9863 -19.9863 -19.9556 -19.9556 -19.9517 -19.9517 -19.9295 -19.9295 -19.9263 -19.9263 -19.9164 -19.9164 -19.9048 -19.9048 -19.5217 -19.5217 -19.5198 -19.5198 -19.4862 -19.4862 -19.4812 -19.4812 -19.4447 -19.4447 -19.4408 -19.4408 -19.3061 -19.3061 -19.3050 -19.3050 3.7205 3.7205 4.6521 4.6521 4.8147 4.8147 4.9978 4.9978 5.4191 5.4191 5.4514 5.4514 8.2386 8.2386 8.4025 8.4025 8.6674 8.6674 8.8063 8.8063 9.5378 9.5378 9.8163 9.8163 10.0058 10.0058 10.2084 10.2084 10.3767 10.3767 10.4898 10.4898 10.7027 10.7027 10.7884 10.7884 11.0813 11.0813 11.3861 11.3861 11.3909 11.3909 11.4723 11.4723 11.5785 11.5785 11.6017 11.6017 11.8977 11.8977 11.9871 11.9871 12.0577 12.0577 12.1246 12.1246 12.2492 12.2492 12.3781 12.3781 13.0378 13.0378 13.1474 13.1474 13.2001 13.2001 13.2252 13.2252 13.3566 13.3566 13.4047 13.4047 13.4579 13.4579 13.5118 13.5118 13.8664 13.8664 14.0492 14.0492 14.3029 14.3029 14.3090 14.3090 14.4153 14.4153 14.4893 14.4893 14.5012 14.5012 14.5845 14.5846 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20206 PWs) bands (ev): -43.9778 -43.9778 -43.9630 -43.9630 -43.9624 -43.9624 -43.9495 -43.9495 -43.9486 -43.9486 -43.9483 -43.9483 -43.4237 -43.4237 -43.4236 -43.4236 -43.2609 -43.2609 -43.2608 -43.2608 -20.6833 -20.6833 -20.6826 -20.6826 -20.6805 -20.6805 -20.6525 -20.6525 -20.6416 -20.6416 -20.5988 -20.5988 -20.3348 -20.3348 -20.3346 -20.3346 -20.1292 -20.1292 -20.1079 -20.1079 -20.0647 -20.0647 -20.0610 -20.0610 -20.0411 -20.0411 -20.0373 -20.0373 -20.0095 -20.0095 -19.9862 -19.9862 -19.9794 -19.9794 -19.9535 -19.9535 -19.9282 -19.9282 -19.9177 -19.9177 -19.8954 -19.8954 -19.8946 -19.8946 -19.6453 -19.6453 -19.6449 -19.6449 -19.5291 -19.5291 -19.5279 -19.5279 -19.3968 -19.3968 -19.3957 -19.3957 -18.9874 -18.9874 -18.9874 -18.9874 3.2765 3.2765 3.6505 3.6505 4.3630 4.3630 5.5776 5.5776 5.9619 5.9619 6.4940 6.4940 8.2655 8.2655 8.6796 8.6796 9.0789 9.0789 9.2161 9.2161 9.3104 9.3104 9.6739 9.6739 9.7638 9.7638 9.8881 9.8881 10.3028 10.3028 10.5173 10.5173 10.5780 10.5780 10.6904 10.6904 10.7824 10.7824 11.1169 11.1169 11.4145 11.4145 11.5000 11.5000 11.5037 11.5037 11.5902 11.5902 11.6578 11.6578 11.6743 11.6743 12.0199 12.0199 12.2104 12.2104 12.3243 12.3243 12.3522 12.3522 12.4232 12.4232 12.6142 12.6142 12.7241 12.7241 13.0314 13.0314 13.3793 13.3793 13.5013 13.5013 13.5423 13.5423 13.5693 13.5693 13.9803 13.9803 14.0436 14.0436 14.2747 14.2747 14.3440 14.3440 14.5318 14.5318 14.5979 14.5979 14.6704 14.6704 14.8026 14.8027 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 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 k = 0.0000-0.5774 0.2908 ( 20170 PWs) bands (ev): -43.9751 -43.9751 -43.9616 -43.9616 -43.9610 -43.9610 -43.9522 -43.9522 -43.9499 -43.9499 -43.9497 -43.9497 -43.4084 -43.4084 -43.4083 -43.4083 -43.2767 -43.2767 -43.2766 -43.2766 -20.6808 -20.6808 -20.6785 -20.6785 -20.6739 -20.6739 -20.6557 -20.6557 -20.6468 -20.6468 -20.6063 -20.6063 -20.2765 -20.2765 -20.2751 -20.2751 -20.1263 -20.1263 -20.1076 -20.1076 -20.0686 -20.0686 -20.0535 -20.0535 -20.0480 -20.0480 -20.0334 -20.0334 -20.0002 -20.0002 -19.9903 -19.9903 -19.9713 -19.9713 -19.9472 -19.9472 -19.9319 -19.9319 -19.9257 -19.9257 -19.9006 -19.9006 -19.8948 -19.8948 -19.6225 -19.6225 -19.6222 -19.6222 -19.5170 -19.5170 -19.5153 -19.5153 -19.4099 -19.4099 -19.4085 -19.4085 -19.0809 -19.0809 -19.0808 -19.0808 3.4848 3.4848 3.8411 3.8411 4.5090 4.5090 5.5799 5.5799 5.7558 5.7558 5.9672 5.9672 8.1077 8.1077 8.5111 8.5111 8.8771 8.8771 9.0234 9.0234 9.4675 9.4675 9.8039 9.8039 9.9681 9.9681 10.3190 10.3190 10.5315 10.5315 10.5763 10.5763 10.5779 10.5779 10.7909 10.7909 10.9178 10.9178 10.9817 10.9817 11.2550 11.2550 11.3364 11.3364 11.5164 11.5164 11.6012 11.6012 11.8428 11.8428 11.8684 11.8684 12.0001 12.0001 12.3714 12.3714 12.3901 12.3901 12.6075 12.6075 12.6355 12.6355 12.6384 12.6384 12.8422 12.8422 12.9779 12.9779 13.2119 13.2119 13.4008 13.4008 13.5157 13.5157 13.6249 13.6249 14.0043 14.0043 14.0156 14.0156 14.0858 14.0858 14.1847 14.1847 14.4285 14.4285 14.5594 14.5594 14.6192 14.6192 14.6654 14.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1810 0.1810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5817 ( 20178 PWs) bands (ev): -43.9680 -43.9680 -43.9593 -43.9593 -43.9579 -43.9579 -43.9576 -43.9576 -43.9534 -43.9534 -43.9533 -43.9533 -43.3681 -43.3681 -43.3681 -43.3681 -43.3178 -43.3178 -43.3178 -43.3178 -20.6734 -20.6734 -20.6712 -20.6712 -20.6638 -20.6638 -20.6590 -20.6590 -20.6523 -20.6523 -20.6265 -20.6265 -20.1695 -20.1695 -20.1629 -20.1629 -20.1263 -20.1263 -20.1132 -20.1132 -20.0762 -20.0762 -20.0682 -20.0682 -20.0212 -20.0212 -20.0179 -20.0179 -20.0024 -20.0024 -19.9903 -19.9903 -19.9612 -19.9612 -19.9545 -19.9545 -19.9286 -19.9286 -19.9220 -19.9220 -19.9117 -19.9117 -19.9073 -19.9073 -19.5210 -19.5210 -19.5201 -19.5201 -19.4847 -19.4847 -19.4825 -19.4825 -19.4435 -19.4435 -19.4417 -19.4417 -19.3057 -19.3057 -19.3052 -19.3052 4.0816 4.0816 4.3719 4.3719 4.8787 4.8787 4.9780 4.9780 5.1520 5.1520 5.3802 5.3802 8.0883 8.0883 8.4368 8.4368 8.8764 8.8764 8.9631 8.9631 9.3320 9.3320 9.7606 9.7606 10.2238 10.2238 10.3066 10.3066 10.4994 10.4994 10.5544 10.5544 10.5831 10.5831 10.6164 10.6164 11.1792 11.1792 11.2374 11.2374 11.4895 11.4895 11.6306 11.6306 11.6897 11.6897 11.6910 11.6910 12.0079 12.0079 12.0214 12.0214 12.0996 12.0996 12.3987 12.3987 12.4417 12.4417 12.5953 12.5953 12.7245 12.7245 12.9167 12.9167 13.2342 13.2342 13.2542 13.2542 13.3403 13.3403 13.4398 13.4398 13.4984 13.4984 13.5898 13.5898 13.6178 13.6178 14.0333 14.0333 14.0680 14.0680 14.1215 14.1215 14.1614 14.1614 14.2920 14.2920 14.4868 14.4868 14.4944 14.4944 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 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20200 PWs) bands (ev): -43.9778 -43.9778 -43.9628 -43.9628 -43.9625 -43.9625 -43.9495 -43.9495 -43.9485 -43.9485 -43.9484 -43.9484 -43.4237 -43.4237 -43.4236 -43.4236 -43.2609 -43.2609 -43.2608 -43.2608 -20.6832 -20.6832 -20.6823 -20.6823 -20.6810 -20.6810 -20.6525 -20.6525 -20.6417 -20.6417 -20.5987 -20.5987 -20.3352 -20.3352 -20.3342 -20.3342 -20.1294 -20.1294 -20.1076 -20.1076 -20.0642 -20.0642 -20.0620 -20.0620 -20.0410 -20.0410 -20.0356 -20.0356 -20.0098 -20.0098 -19.9866 -19.9866 -19.9842 -19.9842 -19.9435 -19.9435 -19.9359 -19.9359 -19.9144 -19.9144 -19.8978 -19.8978 -19.8937 -19.8937 -19.6453 -19.6453 -19.6448 -19.6448 -19.5296 -19.5296 -19.5274 -19.5274 -19.3968 -19.3968 -19.3957 -19.3957 -18.9874 -18.9874 -18.9873 -18.9873 3.2279 3.2279 3.7950 3.7950 4.2366 4.2366 5.5259 5.5259 6.1357 6.1357 6.4048 6.4048 8.5219 8.5219 8.6852 8.6852 8.7124 8.7124 9.0636 9.0636 9.4459 9.4459 9.6643 9.6643 9.7811 9.7811 10.0248 10.0248 10.3003 10.3003 10.3120 10.3120 10.7022 10.7022 10.7317 10.7317 10.8988 10.8988 11.0950 11.0950 11.1863 11.1863 11.4714 11.4714 11.5343 11.5343 11.6603 11.6603 11.7118 11.7118 11.9057 11.9057 12.0045 12.0045 12.0766 12.0766 12.1993 12.1993 12.4136 12.4136 12.4270 12.4270 12.6699 12.6699 12.6735 12.6735 13.0799 13.0799 13.4016 13.4016 13.4888 13.4888 13.5139 13.5139 13.6000 13.6000 13.8946 13.8946 13.9596 13.9596 14.2209 14.2209 14.4087 14.4087 14.5491 14.5491 14.7150 14.7150 14.8109 14.8109 14.8246 14.8247 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 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 = 0.2500 0.4330 0.2908 ( 20186 PWs) bands (ev): -43.9751 -43.9751 -43.9614 -43.9614 -43.9612 -43.9612 -43.9522 -43.9522 -43.9498 -43.9498 -43.9497 -43.9497 -43.4084 -43.4084 -43.4083 -43.4083 -43.2767 -43.2767 -43.2766 -43.2766 -20.6805 -20.6805 -20.6788 -20.6788 -20.6738 -20.6738 -20.6556 -20.6556 -20.6468 -20.6468 -20.6063 -20.6063 -20.2764 -20.2764 -20.2752 -20.2752 -20.1271 -20.1271 -20.1059 -20.1059 -20.0697 -20.0697 -20.0537 -20.0537 -20.0486 -20.0486 -20.0324 -20.0324 -20.0001 -20.0001 -19.9902 -19.9902 -19.9741 -19.9741 -19.9401 -19.9401 -19.9361 -19.9361 -19.9260 -19.9260 -19.9008 -19.9008 -19.8949 -19.8949 -19.6225 -19.6225 -19.6221 -19.6221 -19.5173 -19.5173 -19.5149 -19.5149 -19.4099 -19.4099 -19.4084 -19.4084 -19.0809 -19.0809 -19.0808 -19.0808 3.4366 3.4366 3.9829 3.9829 4.3912 4.3912 5.5010 5.5010 5.9154 5.9154 5.9172 5.9172 8.3202 8.3202 8.4120 8.4120 8.7655 8.7655 8.8783 8.8783 9.6069 9.6069 9.6832 9.6832 10.1726 10.1726 10.1878 10.1878 10.3271 10.3271 10.6080 10.6080 10.7452 10.7452 10.8449 10.8449 10.9684 10.9684 11.1275 11.1275 11.1723 11.1723 11.3137 11.3137 11.3891 11.3891 11.6416 11.6416 11.8318 11.8318 11.9803 11.9803 12.0936 12.0936 12.1172 12.1172 12.4012 12.4012 12.6017 12.6017 12.6201 12.6201 12.7255 12.7255 12.7659 12.7659 12.9974 12.9974 13.2732 13.2732 13.3801 13.3801 13.4509 13.4509 13.7965 13.7965 13.8321 13.8321 13.9617 13.9617 14.1881 14.1881 14.2526 14.2526 14.3939 14.3939 14.5026 14.5026 14.7098 14.7098 14.7244 14.7244 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 0.0503 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5817 ( 20212 PWs) bands (ev): -43.9680 -43.9680 -43.9593 -43.9593 -43.9578 -43.9578 -43.9576 -43.9576 -43.9533 -43.9533 -43.9533 -43.9533 -43.3681 -43.3681 -43.3681 -43.3681 -43.3178 -43.3178 -43.3178 -43.3178 -20.6734 -20.6734 -20.6712 -20.6712 -20.6638 -20.6638 -20.6590 -20.6590 -20.6523 -20.6523 -20.6265 -20.6265 -20.1694 -20.1694 -20.1635 -20.1635 -20.1270 -20.1270 -20.1103 -20.1103 -20.0771 -20.0771 -20.0706 -20.0706 -20.0212 -20.0212 -20.0156 -20.0156 -20.0026 -20.0026 -19.9912 -19.9912 -19.9608 -19.9608 -19.9550 -19.9550 -19.9269 -19.9269 -19.9236 -19.9236 -19.9119 -19.9119 -19.9072 -19.9072 -19.5211 -19.5211 -19.5201 -19.5201 -19.4848 -19.4848 -19.4823 -19.4823 -19.4436 -19.4436 -19.4416 -19.4416 -19.3057 -19.3057 -19.3052 -19.3052 4.0323 4.0323 4.5123 4.5123 4.7889 4.7889 4.9358 4.9358 5.2588 5.2588 5.2958 5.2958 8.2243 8.2243 8.5195 8.5195 8.7857 8.7857 8.8802 8.8802 9.2273 9.2273 9.6392 9.6392 10.1583 10.1583 10.4117 10.4117 10.5369 10.5369 10.6148 10.6148 10.6526 10.6526 10.8053 10.8053 11.0633 11.0633 11.2584 11.2584 11.4997 11.4997 11.5984 11.5984 11.6006 11.6006 11.7464 11.7464 11.9683 11.9683 12.0317 12.0317 12.1716 12.1716 12.2543 12.2543 12.4664 12.4664 12.5768 12.5768 12.7823 12.7823 12.9310 12.9310 13.1331 13.1331 13.2061 13.2061 13.2634 13.2634 13.3901 13.3901 13.5197 13.5197 13.6454 13.6454 13.8247 13.8247 14.0368 14.0368 14.1623 14.1623 14.1748 14.1748 14.2557 14.2557 14.3575 14.3575 14.3970 14.3970 14.4532 14.4532 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 0.8741 0.8741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.9574 ev ! total energy = -1223.19264971 Ry Harris-Foulkes estimate = -1223.19264971 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -437.32437064 Ry hartree contribution = 269.23021833 Ry xc contribution = -181.06266322 Ry ewald contribution = -874.03547371 Ry smearing contrib. (-TS) = -0.00036046 Ry convergence has been achieved in 13 iterations Writing output data file Ti5Si3.save init_run : 5.26s CPU 5.38s WALL ( 1 calls) electrons : 289.57s CPU 291.43s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 4.60s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 261.84s CPU 263.39s WALL ( 13 calls) sum_band : 25.32s CPU 25.55s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.11s CPU 0.11s WALL ( 14 calls) newd : 2.31s CPU 2.33s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.46s WALL ( 324 calls) cegterg : 254.52s CPU 256.03s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.28s WALL ( 156 calls) addusdens : 0.44s CPU 0.43s WALL ( 13 calls) Called by *egterg: h_psi : 142.77s CPU 144.13s WALL ( 1052 calls) s_psi : 11.64s CPU 11.67s WALL ( 1052 calls) g_psi : 0.21s CPU 0.20s WALL ( 884 calls) cdiaghg : 72.63s CPU 72.83s WALL ( 1040 calls) cegterg:over : 11.95s CPU 11.91s WALL ( 884 calls) cegterg:upda : 9.19s CPU 9.20s WALL ( 884 calls) cegterg:last : 4.62s CPU 4.61s WALL ( 191 calls) cdiaghg:chol : 3.13s CPU 3.19s WALL ( 1040 calls) cdiaghg:inve : 2.67s CPU 2.68s WALL ( 1040 calls) cdiaghg:para : 5.62s CPU 5.65s WALL ( 2080 calls) Called by h_psi: h_psi:vloc : 113.61s CPU 114.91s WALL ( 1052 calls) h_psi:vnl : 28.72s CPU 28.81s WALL ( 1052 calls) add_vuspsi : 14.83s CPU 14.88s WALL ( 1052 calls) General routines calbec : 18.19s CPU 18.25s WALL ( 1208 calls) fft : 0.21s CPU 0.20s WALL ( 262 calls) fftw : 128.36s CPU 129.89s WALL ( 392704 calls) Parallel routines fft_scatter : 78.56s CPU 79.70s WALL ( 392966 calls) PWSCF : 5m 4.22s CPU 5m 8.56s WALL This run was terminated on: 9:51:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=