Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 21 6 3592 1109 164 Max 47 22 7 3603 1144 174 Sum 3367 1555 433 259045 81289 12089 bravais-lattice index = 14 lattice parameter (alat) = 10.6278 a.u. unit-cell volume = 1703.0164 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.627819 celldm(2)= 1.000000 celldm(3)= 1.638158 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.638158 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610442 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Zr 4.00 91.22400 Zr( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.8190789 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8190789 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8190789 ) 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 ) ( 0.8190789 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8190789 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8190789 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8190789 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8190789 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8190789 ) 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 ) ( 0.8190789 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8190789 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8190789 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2034806), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2034806), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2034806), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2034806), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2034806), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2034806), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2034806), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 259045 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 81289 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 296, 164) NL pseudopotentials 1.07 Mb ( 148, 472) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3594) G-vector shells 0.01 Mb ( 1657) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.96 Mb ( 296, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.36 Mb ( 472, 2, 164) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 135.98926, renormalised to 136.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 23.4 secs total energy = -821.05379925 Ry Harris-Foulkes estimate = -822.50203865 Ry estimated scf accuracy < 1.93784695 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 5.6 total cpu time spent up to now is 48.2 secs total energy = -821.40616915 Ry Harris-Foulkes estimate = -823.71875928 Ry estimated scf accuracy < 5.70236147 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.3 total cpu time spent up to now is 65.5 secs total energy = -822.17953405 Ry Harris-Foulkes estimate = -822.23074486 Ry estimated scf accuracy < 0.08591078 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 6.0 total cpu time spent up to now is 91.7 secs total energy = -822.24006966 Ry Harris-Foulkes estimate = -822.26281376 Ry estimated scf accuracy < 0.06996448 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 2.4 total cpu time spent up to now is 103.4 secs total energy = -822.24157612 Ry Harris-Foulkes estimate = -822.25616963 Ry estimated scf accuracy < 0.05305029 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 114.0 secs total energy = -822.24507836 Ry Harris-Foulkes estimate = -822.24778159 Ry estimated scf accuracy < 0.00676526 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 6.9 total cpu time spent up to now is 138.5 secs total energy = -822.24732660 Ry Harris-Foulkes estimate = -822.24745549 Ry estimated scf accuracy < 0.00052341 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 2.6 total cpu time spent up to now is 152.4 secs total energy = -822.24735764 Ry Harris-Foulkes estimate = -822.24741350 Ry estimated scf accuracy < 0.00020196 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 1.7 total cpu time spent up to now is 163.6 secs total energy = -822.24736313 Ry Harris-Foulkes estimate = -822.24738119 Ry estimated scf accuracy < 0.00005134 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 4.0 total cpu time spent up to now is 183.9 secs total energy = -822.24738476 Ry Harris-Foulkes estimate = -822.24738633 Ry estimated scf accuracy < 0.00000489 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 2.7 total cpu time spent up to now is 196.7 secs total energy = -822.24738457 Ry Harris-Foulkes estimate = -822.24738530 Ry estimated scf accuracy < 0.00000138 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 4.1 total cpu time spent up to now is 217.0 secs total energy = -822.24738508 Ry Harris-Foulkes estimate = -822.24738519 Ry estimated scf accuracy < 0.00000028 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 2.3 total cpu time spent up to now is 229.9 secs total energy = -822.24738511 Ry Harris-Foulkes estimate = -822.24738512 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 4.1 total cpu time spent up to now is 250.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10149 PWs) bands (ev): 6.6931 6.6931 8.5301 8.5301 8.6202 8.6202 9.1304 9.1304 9.1607 9.1607 9.2358 9.2358 9.3028 9.3028 9.3137 9.3137 9.6285 9.6285 9.7315 9.7315 9.7316 9.7316 9.8668 9.8668 9.8852 9.8852 10.1108 10.1108 10.3583 10.3583 10.4267 10.4267 10.5553 10.5553 10.6154 10.6154 10.7030 10.7030 11.0141 11.0141 11.1088 11.1088 11.1646 11.1646 11.2554 11.2554 11.2842 11.2842 11.5277 11.5277 11.6320 11.6320 11.8072 11.8072 12.0584 12.0584 12.1799 12.1799 12.2599 12.2599 12.2926 12.2926 12.5617 12.5617 12.6067 12.6067 12.6352 12.6352 12.6729 12.6729 12.7599 12.7599 12.9050 12.9050 12.9153 12.9153 13.1548 13.1548 13.1661 13.1661 13.2891 13.2891 13.2944 13.2944 13.5411 13.5411 13.6360 13.6360 13.7176 13.7176 13.7210 13.7210 13.8922 13.8922 14.0073 14.0073 14.2651 14.2651 14.5018 14.5018 14.5488 14.5488 14.5666 14.5666 14.6138 14.6138 14.7069 14.7069 14.7649 14.7649 14.9671 14.9671 15.7135 15.7135 15.8170 15.8170 15.9235 15.9235 16.0926 16.0926 16.1324 16.1324 16.1352 16.1352 16.1776 16.1776 16.2176 16.2176 16.2960 16.2960 16.4003 16.4003 16.6030 16.6030 16.7836 16.7836 16.8870 16.8870 16.9727 16.9727 17.3760 17.3760 17.5323 17.5323 17.7638 17.7638 17.9274 17.9274 17.9337 17.9337 18.1015 18.1015 18.1514 18.1514 18.3594 18.3594 18.3665 18.3665 18.5169 18.5169 18.5494 18.5494 18.7569 18.7569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8751 0.8751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2035 ( 10125 PWs) bands (ev): 6.9634 6.9634 7.6952 7.6952 9.0856 9.0856 9.1670 9.1670 9.3644 9.3644 9.4552 9.4552 9.4748 9.4748 9.5028 9.5028 9.6752 9.6752 9.8153 9.8153 9.8400 9.8400 9.8520 9.8520 9.8831 9.8831 10.0122 10.0122 10.0281 10.0281 10.2191 10.2191 10.3728 10.3728 10.3771 10.3771 10.3846 10.3846 10.4752 10.4752 10.5240 10.5240 10.5597 10.5597 11.6043 11.6043 11.6453 11.6453 11.6524 11.6524 11.7025 11.7025 12.1426 12.1426 12.1629 12.1629 12.3095 12.3095 12.5190 12.5190 12.5417 12.5417 12.5562 12.5562 12.6758 12.6758 12.7107 12.7107 12.7775 12.7775 12.9607 12.9607 13.1442 13.1442 13.1841 13.1841 13.2539 13.2539 13.4149 13.4149 13.4731 13.4731 13.5737 13.5737 13.6054 13.6054 13.6325 13.6325 13.7308 13.7308 13.9104 13.9104 13.9427 13.9427 14.0743 14.0743 14.0766 14.0766 14.6401 14.6401 14.6522 14.6522 14.6859 14.6859 14.7854 14.7854 14.8695 14.8695 14.9016 14.9016 15.0473 15.0473 15.0792 15.0792 15.1483 15.1483 15.2192 15.2192 15.4199 15.4199 15.4932 15.4932 15.6429 15.6429 16.0775 16.0775 16.1021 16.1021 16.2513 16.2513 16.2696 16.2696 16.3435 16.3435 16.6808 16.6808 17.3492 17.3492 17.3611 17.3611 17.5100 17.5100 17.5734 17.5734 17.8311 17.8311 17.8958 17.8958 17.9538 17.9538 18.2162 18.2162 18.2253 18.2253 18.2783 18.2783 18.4436 18.4436 18.5160 18.5160 18.5904 18.5904 18.6727 18.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 10137 PWs) bands (ev): 6.9381 6.9381 8.7460 8.7460 8.8381 8.8381 9.2483 9.2483 9.3362 9.3362 9.3856 9.3856 9.4328 9.4328 9.4805 9.4805 9.7728 9.7728 9.8749 9.8749 9.8901 9.8901 10.0087 10.0087 10.0511 10.0511 10.2509 10.2509 10.5049 10.5049 10.5997 10.5997 10.6798 10.6798 10.7464 10.7464 10.8493 10.8493 11.0198 11.0198 11.1409 11.1409 11.1697 11.1697 11.2438 11.2438 11.3188 11.3188 11.4684 11.4684 11.6293 11.6293 11.7985 11.7985 12.0349 12.0349 12.0944 12.0944 12.2086 12.2086 12.2391 12.2391 12.3782 12.3782 12.5339 12.5339 12.5867 12.5867 12.6555 12.6555 12.7747 12.7747 12.8285 12.8285 12.9163 12.9163 13.0966 13.0966 13.1304 13.1304 13.2060 13.2060 13.3089 13.3089 13.5145 13.5145 13.6350 13.6350 13.6430 13.6430 13.6900 13.6900 13.9044 13.9044 14.0590 14.0590 14.0856 14.0856 14.2182 14.2182 14.3312 14.3312 14.4525 14.4525 14.4811 14.4811 14.5851 14.5851 14.7302 14.7302 14.7658 14.7658 14.9888 14.9888 15.1877 15.1877 15.2906 15.2906 15.4088 15.4088 15.6130 15.6130 15.7598 15.7598 15.7748 15.7748 15.8955 15.8955 16.0821 16.0821 16.2019 16.2019 16.2121 16.2121 16.7515 16.7515 16.8198 16.8198 17.3607 17.3607 17.4274 17.4274 17.5489 17.5489 17.6349 17.6349 17.7385 17.7385 18.0252 18.0252 18.0773 18.0773 18.1533 18.1533 18.2536 18.2536 18.3889 18.3889 18.5056 18.5056 18.9874 18.9874 19.2696 19.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2035 ( 10138 PWs) bands (ev): 7.2022 7.2022 7.9200 7.9200 9.2933 9.2933 9.3467 9.3467 9.4591 9.4591 9.5615 9.5615 9.6168 9.6168 9.6793 9.6793 9.8039 9.8039 9.9320 9.9320 9.9787 9.9787 9.9995 9.9995 10.0693 10.0693 10.1490 10.1490 10.1857 10.1857 10.3424 10.3424 10.4465 10.4465 10.4776 10.4776 10.5129 10.5129 10.5883 10.5883 10.6262 10.6262 10.6840 10.6840 11.5980 11.5980 11.6338 11.6338 11.6587 11.6587 11.7358 11.7358 12.0974 12.0974 12.1641 12.1641 12.2805 12.2805 12.4072 12.4072 12.4805 12.4805 12.5710 12.5710 12.6325 12.6325 12.6756 12.6756 12.7597 12.7597 12.9060 12.9060 13.0058 13.0058 13.0580 13.0580 13.1941 13.1941 13.3215 13.3215 13.3806 13.3806 13.4935 13.4935 13.5787 13.5787 13.6413 13.6413 13.7281 13.7281 13.7850 13.7850 13.8207 13.8207 13.8754 13.8754 14.0039 14.0039 14.2309 14.2309 14.3865 14.3865 14.5137 14.5137 14.5724 14.5724 14.6365 14.6365 14.7667 14.7667 14.8050 14.8050 14.8468 14.8468 14.9143 14.9143 14.9878 14.9878 15.1550 15.1550 15.2314 15.2314 15.4845 15.4845 15.5894 15.5894 15.7941 15.7941 15.8181 15.8181 15.8876 15.8876 15.9689 15.9689 16.1690 16.1690 17.3709 17.3709 17.5779 17.5779 17.6129 17.6129 17.7165 17.7165 17.7721 17.7721 17.8816 17.8816 18.0263 18.0263 18.0731 18.0731 18.1745 18.1745 18.3013 18.3013 18.3558 18.3558 18.5702 18.5702 18.7945 18.7945 18.8692 18.8692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10143 PWs) bands (ev): 7.6204 7.6204 9.1479 9.1479 9.2646 9.2646 9.4748 9.4748 9.7362 9.7362 9.8346 9.8346 9.8519 9.8519 9.9506 9.9506 10.0069 10.0069 10.2624 10.2624 10.2807 10.2807 10.3785 10.3785 10.4863 10.4863 10.5711 10.5711 10.8342 10.8342 10.9155 10.9155 10.9480 10.9480 10.9633 10.9633 11.0993 11.0993 11.1384 11.1384 11.1575 11.1575 11.2206 11.2206 11.2708 11.2708 11.3522 11.3522 11.4853 11.4853 11.5867 11.5867 11.6488 11.6488 11.8829 11.8829 11.9705 11.9705 12.0144 12.0144 12.1343 12.1343 12.2113 12.2113 12.3326 12.3326 12.4026 12.4026 12.4973 12.4973 12.5832 12.5832 12.7425 12.7425 12.8715 12.8715 12.9504 12.9504 12.9921 12.9921 13.0630 13.0630 13.1173 13.1173 13.3109 13.3109 13.3744 13.3744 13.4804 13.4804 13.5565 13.5565 13.6297 13.6297 13.7254 13.7254 13.7765 13.7765 13.8817 13.8817 13.9927 13.9927 14.0108 14.0108 14.1259 14.1259 14.1462 14.1462 14.2134 14.2134 14.3033 14.3033 14.3722 14.3722 14.5137 14.5137 14.6052 14.6052 14.9536 14.9536 15.0520 15.0520 15.1971 15.1971 15.2813 15.2813 15.3585 15.3585 15.5248 15.5248 15.7853 15.7853 16.0896 16.0896 16.1110 16.1110 16.6711 16.6711 17.2828 17.2828 17.4851 17.4851 17.6671 17.6671 17.7091 17.7091 17.8291 17.8291 17.8589 17.8589 17.9261 17.9261 17.9916 17.9916 18.0790 18.0790 18.0956 18.0956 18.2470 18.2470 18.6289 18.6289 18.6835 18.6835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2035 ( 10169 PWs) bands (ev): 7.8569 7.8569 8.5005 8.5005 9.3513 9.3513 9.5443 9.5443 9.9148 9.9148 9.9591 9.9591 9.9889 9.9889 10.0585 10.0585 10.1558 10.1558 10.2627 10.2627 10.3186 10.3186 10.3728 10.3728 10.4241 10.4241 10.5622 10.5622 10.5944 10.5944 10.6438 10.6438 10.7009 10.7009 10.7397 10.7397 10.7933 10.7933 10.9308 10.9308 10.9670 10.9670 11.0680 11.0680 11.4880 11.4880 11.5572 11.5572 11.6271 11.6271 11.7471 11.7471 11.8684 11.8684 12.0076 12.0076 12.1042 12.1042 12.2088 12.2088 12.2869 12.2869 12.3739 12.3739 12.4390 12.4390 12.4945 12.4945 12.6126 12.6126 12.6592 12.6592 12.7557 12.7557 12.8558 12.8558 12.9466 12.9466 13.0285 13.0285 13.1078 13.1078 13.2630 13.2630 13.3380 13.3380 13.3687 13.3687 13.4578 13.4578 13.4906 13.4906 13.5872 13.5872 13.7158 13.7158 13.7470 13.7470 13.8233 13.8233 13.8843 13.8843 13.9885 13.9885 14.0420 14.0420 14.1543 14.1543 14.2831 14.2831 14.3858 14.3858 14.4424 14.4424 14.5808 14.5808 14.6670 14.6670 14.8049 14.8049 14.8538 14.8538 15.0083 15.0083 15.0715 15.0715 15.1348 15.1348 15.3175 15.3175 15.6962 15.6962 15.9420 15.9420 16.2229 16.2229 16.9075 16.9075 17.1928 17.1928 17.5216 17.5216 17.5836 17.5836 17.6282 17.6282 17.7043 17.7043 17.8792 17.8792 17.9630 17.9630 18.0667 18.0667 18.1518 18.1518 18.2094 18.2094 18.3183 18.3183 18.4063 18.4063 18.6296 18.6296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10168 PWs) bands (ev): 8.4498 8.4498 8.6413 8.6413 9.5698 9.5698 9.7764 9.7764 10.0011 10.0011 10.0687 10.0687 10.2100 10.2100 10.3967 10.3967 10.4216 10.4216 10.4603 10.4603 10.5493 10.5493 10.5568 10.5568 10.6319 10.6319 10.7088 10.7088 10.8559 10.8559 10.9345 10.9345 11.0221 11.0221 11.0422 11.0422 11.0461 11.0461 11.2560 11.2560 11.3319 11.3319 11.4208 11.4208 11.4305 11.4305 11.4794 11.4794 11.5852 11.5852 11.6054 11.6054 11.6523 11.6523 11.8826 11.8826 11.9238 11.9238 11.9497 11.9497 12.0394 12.0394 12.1445 12.1445 12.1929 12.1929 12.2609 12.2609 12.3447 12.3447 12.4537 12.4537 12.4976 12.4976 12.5618 12.5618 12.6018 12.6018 12.7430 12.7430 12.8243 12.8243 12.8896 12.8896 13.0527 13.0527 13.0893 13.0893 13.1381 13.1381 13.2130 13.2130 13.4441 13.4441 13.4907 13.4907 13.6472 13.6472 13.7080 13.7080 13.7823 13.7823 13.8706 13.8706 13.9017 13.9017 14.1042 14.1042 14.1499 14.1499 14.2759 14.2759 14.3655 14.3655 14.4882 14.4882 14.5532 14.5532 14.7405 14.7405 14.9326 14.9326 15.0034 15.0034 15.0919 15.0919 15.1512 15.1512 15.3463 15.3463 15.3642 15.3642 16.0068 16.0068 16.1255 16.1255 16.5894 16.5894 17.0053 17.0053 17.3723 17.3723 17.5318 17.5318 17.6754 17.6754 17.6894 17.6894 17.8162 17.8162 17.8914 17.8914 17.9224 17.9224 17.9929 17.9929 18.0325 18.0325 18.0525 18.0525 18.1067 18.1067 18.5426 18.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2035 ( 10198 PWs) bands (ev): 8.6021 8.6021 8.7532 8.7532 9.2039 9.2039 9.3319 9.3319 10.2291 10.2291 10.2822 10.2822 10.3438 10.3438 10.4164 10.4164 10.4183 10.4183 10.4993 10.4993 10.5364 10.5364 10.5664 10.5664 10.5743 10.5743 10.6383 10.6383 10.7109 10.7109 10.9054 10.9054 11.0905 11.0905 11.1282 11.1282 11.1961 11.1961 11.2488 11.2488 11.3325 11.3325 11.4166 11.4166 11.4374 11.4374 11.4648 11.4648 11.5147 11.5147 11.5459 11.5459 11.6952 11.6952 11.7494 11.7494 11.8722 11.8722 11.9840 11.9840 12.0889 12.0889 12.1204 12.1204 12.2300 12.2300 12.3342 12.3342 12.3655 12.3655 12.4479 12.4479 12.5454 12.5454 12.5651 12.5651 12.6914 12.6914 12.7143 12.7143 12.7437 12.7437 12.8098 12.8098 13.0669 13.0669 13.1664 13.1664 13.3469 13.3469 13.4535 13.4535 13.4868 13.4868 13.6100 13.6100 13.6163 13.6163 13.7112 13.7112 13.8398 13.8398 13.8846 13.8846 13.9879 13.9879 14.1076 14.1076 14.2060 14.2060 14.2578 14.2578 14.3364 14.3364 14.3940 14.3940 14.4282 14.4282 14.5426 14.5426 14.6980 14.6980 14.7901 14.7901 14.8724 14.8724 15.0751 15.0751 15.2137 15.2137 15.6925 15.6925 16.0407 16.0407 16.1938 16.1938 16.6700 16.6700 16.8215 16.8215 17.3414 17.3414 17.3996 17.3996 17.5267 17.5267 17.6063 17.6063 17.6906 17.6906 17.8646 17.8646 17.9527 17.9527 17.9832 17.9832 18.0799 18.0799 18.1019 18.1019 18.2593 18.2593 18.3239 18.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10168 PWs) bands (ev): 7.4049 7.4049 9.1252 9.1252 9.1892 9.1892 9.4292 9.4292 9.5530 9.5530 9.6475 9.6475 9.7470 9.7470 9.8204 9.8204 10.0302 10.0302 10.1445 10.1445 10.1492 10.1492 10.2324 10.2324 10.4274 10.4274 10.4397 10.4397 10.6498 10.6498 10.8742 10.8742 10.9157 10.9157 10.9422 10.9422 11.0287 11.0287 11.1256 11.1256 11.1367 11.1367 11.1744 11.1744 11.2847 11.2847 11.3602 11.3602 11.4168 11.4168 11.5490 11.5490 11.7068 11.7068 11.9388 11.9388 11.9601 11.9601 12.1040 12.1040 12.1598 12.1598 12.2227 12.2227 12.3623 12.3623 12.4604 12.4604 12.5436 12.5436 12.6611 12.6611 12.7491 12.7491 12.8832 12.8832 12.9730 12.9730 12.9964 12.9964 13.1381 13.1381 13.2921 13.2921 13.3924 13.3924 13.4515 13.4515 13.5248 13.5248 13.6930 13.6930 13.7785 13.7785 13.8067 13.8067 13.8861 13.8861 13.9176 13.9176 14.0381 14.0381 14.1319 14.1319 14.1850 14.1850 14.3460 14.3460 14.3957 14.3957 14.4339 14.4339 14.4968 14.4968 14.6862 14.6862 14.7853 14.7853 14.9844 14.9844 15.1169 15.1169 15.3683 15.3683 15.4913 15.4913 15.5089 15.5089 15.5483 15.5483 15.8905 15.8905 16.0311 16.0311 16.0424 16.0424 16.5120 16.5120 17.4108 17.4108 17.6269 17.6269 17.6616 17.6616 17.7500 17.7500 17.8564 17.8564 17.9215 17.9215 17.9441 17.9441 17.9806 17.9806 18.1579 18.1579 18.2592 18.2592 18.2881 18.2881 18.6576 18.6576 19.0204 19.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2035 ( 10159 PWs) bands (ev): 7.6527 7.6527 8.3304 8.3304 9.5178 9.5178 9.5971 9.5971 9.6438 9.6438 9.7664 9.7664 9.9183 9.9183 9.9696 9.9696 10.0376 10.0376 10.1146 10.1146 10.2115 10.2115 10.2661 10.2661 10.3797 10.3797 10.4136 10.4136 10.4764 10.4764 10.5566 10.5566 10.6231 10.6231 10.6601 10.6601 10.7291 10.7291 10.8236 10.8236 10.8372 10.8372 10.9313 10.9313 11.5351 11.5351 11.5602 11.5602 11.6495 11.6495 11.7390 11.7390 11.9294 11.9294 12.0861 12.0861 12.2081 12.2081 12.2633 12.2633 12.3238 12.3238 12.4774 12.4774 12.5347 12.5347 12.6122 12.6122 12.6676 12.6676 12.7046 12.7046 12.7955 12.7955 12.9067 12.9067 13.0020 13.0020 13.0943 13.0943 13.1912 13.1912 13.3112 13.3112 13.3846 13.3846 13.5095 13.5095 13.5745 13.5745 13.6541 13.6541 13.6646 13.6646 13.6994 13.6994 13.8013 13.8013 13.9063 13.9063 13.9621 13.9621 14.0553 14.0553 14.1605 14.1605 14.3053 14.3053 14.3547 14.3547 14.5062 14.5062 14.6120 14.6120 14.6843 14.6843 14.7763 14.7763 14.8641 14.8641 14.9927 14.9927 15.1130 15.1130 15.1705 15.1705 15.2633 15.2633 15.5538 15.5538 15.6817 15.6817 15.7939 15.7939 16.0615 16.0615 17.0377 17.0377 17.3395 17.3395 17.5534 17.5534 17.6505 17.6505 17.7385 17.7385 17.7633 17.7633 17.8976 17.8976 17.9637 17.9637 18.1034 18.1034 18.1375 18.1375 18.2193 18.2193 18.3667 18.3667 18.7812 18.7812 18.9729 18.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 10202 PWs) bands (ev): 8.2294 8.2294 9.1074 9.1074 9.6235 9.6235 9.8145 9.8145 9.9166 9.9166 9.9590 9.9590 10.2037 10.2037 10.2276 10.2276 10.4076 10.4076 10.4589 10.4589 10.5332 10.5332 10.5867 10.5867 10.6721 10.6721 10.7719 10.7719 10.8555 10.8555 10.9916 10.9916 11.0308 11.0308 11.0633 11.0633 11.1034 11.1034 11.2101 11.2101 11.2371 11.2371 11.3463 11.3463 11.3798 11.3798 11.4469 11.4469 11.5192 11.5192 11.5732 11.5732 11.6601 11.6601 11.7644 11.7644 11.8213 11.8213 11.9183 11.9183 11.9394 11.9394 12.0535 12.0535 12.1672 12.1672 12.2503 12.2503 12.3241 12.3241 12.4573 12.4573 12.5073 12.5073 12.5954 12.5954 12.6524 12.6524 12.8227 12.8227 12.8805 12.8805 12.9884 12.9884 13.0360 13.0360 13.0790 13.0790 13.1960 13.1960 13.3418 13.3418 13.4345 13.4345 13.5948 13.5948 13.6512 13.6512 13.7895 13.7895 13.8401 13.8401 13.9662 13.9662 14.0280 14.0280 14.1077 14.1077 14.2533 14.2533 14.3406 14.3406 14.3873 14.3873 14.4168 14.4168 14.4950 14.4950 14.6696 14.6696 14.8349 14.8349 15.0101 15.0101 15.0341 15.0341 15.2026 15.2026 15.3603 15.3603 15.5079 15.5079 15.7634 15.7634 15.9153 15.9153 16.4167 16.4167 17.1138 17.1138 17.4908 17.4908 17.6413 17.6413 17.6881 17.6881 17.7633 17.7633 17.8220 17.8220 17.9176 17.9176 17.9573 17.9573 18.0554 18.0554 18.1031 18.1031 18.1683 18.1683 18.3582 18.3582 18.7042 18.7042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6765 0.6765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2035 ( 10172 PWs) bands (ev): 8.4244 8.4244 8.9236 8.9236 9.3545 9.3545 9.5926 9.5926 9.9506 9.9506 10.0613 10.0613 10.3506 10.3506 10.3878 10.3878 10.4489 10.4489 10.5090 10.5090 10.5390 10.5390 10.6107 10.6107 10.7000 10.7000 10.7504 10.7504 10.8048 10.8048 10.8957 10.8957 10.9242 10.9242 10.9864 10.9864 11.1178 11.1178 11.1852 11.1852 11.2143 11.2143 11.3076 11.3076 11.3986 11.3986 11.4506 11.4506 11.5374 11.5374 11.6156 11.6156 11.6539 11.6539 11.7927 11.7927 11.8908 11.8908 11.9849 11.9849 12.1275 12.1275 12.2021 12.2021 12.2519 12.2519 12.3163 12.3163 12.3789 12.3789 12.4216 12.4216 12.4975 12.4975 12.5656 12.5656 12.6324 12.6324 12.7269 12.7269 12.8553 12.8553 12.9477 12.9477 13.0542 13.0542 13.1409 13.1409 13.2694 13.2694 13.3814 13.3814 13.4609 13.4609 13.5979 13.5979 13.6452 13.6452 13.7658 13.7658 13.8370 13.8370 13.9166 13.9166 13.9813 13.9813 14.1159 14.1159 14.2305 14.2305 14.3046 14.3046 14.3764 14.3764 14.4178 14.4178 14.5179 14.5179 14.5890 14.5890 14.6748 14.6748 14.8814 14.8814 14.9809 14.9809 15.1046 15.1046 15.2472 15.2472 15.6069 15.6069 15.7828 15.7828 15.9604 15.9604 16.7588 16.7588 16.9999 16.9999 17.4056 17.4056 17.4681 17.4681 17.5287 17.5287 17.6747 17.6747 17.7408 17.7408 17.8081 17.8081 17.8799 17.8799 17.9924 17.9924 18.1437 18.1437 18.2176 18.2176 18.4915 18.4915 18.5834 18.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10218 PWs) bands (ev): 8.9987 8.9987 9.0039 9.0039 9.4354 9.4354 9.9693 9.9693 9.9904 9.9904 10.0393 10.0393 10.3820 10.3820 10.4251 10.4251 10.6071 10.6071 10.7633 10.7633 10.7664 10.7664 10.8505 10.8505 10.9007 10.9007 10.9210 10.9210 10.9329 10.9329 11.0571 11.0571 11.0620 11.0620 11.0721 11.0721 11.1658 11.1658 11.1689 11.1689 11.2422 11.2422 11.2963 11.2963 11.3292 11.3292 11.4348 11.4348 11.4744 11.4744 11.4754 11.4754 11.5181 11.5181 11.6306 11.6306 11.6765 11.6765 11.6814 11.6814 11.7633 11.7633 11.8768 11.8768 12.1610 12.1610 12.1720 12.1720 12.2530 12.2530 12.2916 12.2916 12.3524 12.3524 12.5841 12.5841 12.6083 12.6083 12.6436 12.6436 12.7007 12.7007 12.8257 12.8257 12.8910 12.8910 13.1808 13.1808 13.2804 13.2804 13.4023 13.4023 13.4347 13.4347 13.5907 13.5907 13.6022 13.6022 13.6949 13.6949 13.7165 13.7165 13.7572 13.7572 13.7768 13.7768 14.0483 14.0483 14.1666 14.1666 14.2649 14.2649 14.3130 14.3130 14.5966 14.5966 14.6414 14.6414 14.6978 14.6978 14.7650 14.7650 14.9540 14.9540 15.0827 15.0827 15.0877 15.0877 15.1813 15.1813 15.3809 15.3809 15.5432 15.5432 15.6855 15.6855 16.3102 16.3102 17.0656 17.0656 17.5520 17.5520 17.5930 17.5930 17.5992 17.5992 17.8742 17.8742 17.8758 17.8758 17.9766 17.9766 18.0481 18.0481 18.0649 18.0649 18.2148 18.2148 18.2561 18.2561 18.5671 18.5671 18.7301 18.7301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2035 ( 10161 PWs) bands (ev): 9.0770 9.0770 9.0813 9.0813 9.5306 9.5306 9.6565 9.6565 9.6701 9.6701 9.7968 9.7968 10.5489 10.5489 10.6417 10.6417 10.7227 10.7227 10.7401 10.7401 10.8445 10.8445 10.9125 10.9125 10.9158 10.9158 10.9560 10.9560 11.0085 11.0085 11.0710 11.0710 11.1008 11.1008 11.1089 11.1089 11.1313 11.1313 11.2061 11.2061 11.2486 11.2486 11.2500 11.2500 11.3138 11.3138 11.3205 11.3205 11.4365 11.4365 11.5543 11.5543 11.5643 11.5643 11.7105 11.7105 11.7473 11.7473 11.8214 11.8214 11.8766 11.8766 11.9102 11.9102 12.0886 12.0886 12.1601 12.1601 12.2271 12.2271 12.2580 12.2580 12.3082 12.3082 12.4055 12.4055 12.5907 12.5907 12.6464 12.6464 12.6809 12.6809 12.8558 12.8558 12.9767 12.9767 13.1709 13.1709 13.2042 13.2042 13.2057 13.2057 13.2322 13.2322 13.4682 13.4682 13.7035 13.7035 13.7418 13.7418 13.8233 13.8233 13.8554 13.8554 13.9895 13.9895 14.0840 14.0840 14.1969 14.1969 14.2870 14.2870 14.3612 14.3612 14.4135 14.4135 14.4202 14.4202 14.6323 14.6323 14.6386 14.6386 14.8648 14.8648 14.9098 14.9098 15.1492 15.1492 15.1858 15.1858 15.4483 15.4483 15.6992 15.6992 15.7416 15.7416 16.8008 16.8008 17.0460 17.0460 17.4223 17.4223 17.4440 17.4440 17.5553 17.5553 17.5855 17.5855 17.6517 17.6517 17.7466 17.7466 17.7998 17.7998 17.9211 17.9211 18.3761 18.3761 18.3911 18.3911 18.5070 18.5070 18.5294 18.5294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.4267 ev ! total energy = -822.24738512 Ry Harris-Foulkes estimate = -822.24738512 Ry estimated scf accuracy < 2.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 143.39337359 Ry hartree contribution = 82.54132564 Ry xc contribution = -311.59760319 Ry ewald contribution = -736.58433211 Ry smearing contrib. (-TS) = -0.00014906 Ry convergence has been achieved in 14 iterations Writing output data file ZrPt3.save init_run : 7.89s CPU 8.25s WALL ( 1 calls) electrons : 236.58s CPU 239.70s WALL ( 1 calls) Called by init_run: wfcinit : 7.49s CPU 7.77s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 209.70s CPU 211.64s WALL ( 14 calls) sum_band : 24.48s CPU 25.10s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.16s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.15s CPU 0.15s WALL ( 15 calls) newd : 2.15s CPU 2.65s WALL ( 15 calls) mix_rho : 0.10s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.21s WALL ( 406 calls) cegterg : 204.92s CPU 206.76s WALL ( 196 calls) Called by sum_band: sum_band:bec : 2.98s CPU 2.93s WALL ( 196 calls) addusdens : 0.55s CPU 0.94s WALL ( 14 calls) Called by *egterg: h_psi : 120.85s CPU 122.51s WALL ( 894 calls) s_psi : 13.79s CPU 13.75s WALL ( 894 calls) g_psi : 0.12s CPU 0.11s WALL ( 684 calls) cdiaghg : 58.24s CPU 58.48s WALL ( 880 calls) cegterg:over : 8.38s CPU 8.31s WALL ( 684 calls) cegterg:upda : 4.75s CPU 4.74s WALL ( 684 calls) cegterg:last : 2.09s CPU 2.07s WALL ( 210 calls) cdiaghg:chol : 2.57s CPU 2.54s WALL ( 880 calls) cdiaghg:inve : 1.95s CPU 2.10s WALL ( 880 calls) cdiaghg:para : 4.41s CPU 4.34s WALL ( 1760 calls) Called by h_psi: h_psi:vloc : 99.10s CPU 100.61s WALL ( 894 calls) h_psi:vnl : 21.58s CPU 21.74s WALL ( 894 calls) add_vuspsi : 10.99s CPU 11.13s WALL ( 894 calls) General routines calbec : 13.96s CPU 13.98s WALL ( 1090 calls) fft : 0.39s CPU 0.44s WALL ( 449 calls) ffts : 0.06s CPU 0.06s WALL ( 116 calls) fftw : 111.66s CPU 113.28s WALL ( 452004 calls) interpolate : 0.16s CPU 0.17s WALL ( 116 calls) Parallel routines fft_scatter : 81.25s CPU 82.02s WALL ( 452569 calls) PWSCF : 4m12.13s CPU 4m18.71s WALL This run was terminated on: 9:26:10 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=