Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:29:11 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 69 18 2744 2744 382 Max 71 71 19 2749 2749 385 Sum 4993 4993 1345 197735 197735 27595 bravais-lattice index = 14 lattice parameter (alat) = 15.0309 a.u. unit-cell volume = 2045.4105 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 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)= 15.030881 celldm(2)= 1.000000 celldm(3)= 0.695499 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 0.695499 ) 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 1.437816 ) 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 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. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Ti 12.00 47.86700 Ti( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( -0.3477496 ) 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 ) ( 0.3477496 ) 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 ) ( -0.3477496 ) 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 ) ( -0.3477496 ) 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 ) ( 0.3477496 ) 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 ) ( 0.3477496 ) 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 ) ( 0.3477496 ) 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 ) ( -0.3477496 ) 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 ) ( 0.3477496 ) 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 ) ( 0.3477496 ) 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 ) ( -0.3477496 ) 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 ) ( -0.3477496 ) 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 0.2875633), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5751265), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2875633), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5751265), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2875633), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5751265), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2875633), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5751265), 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: 197735 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.90 Mb ( 690, 180) NL pseudopotentials 2.30 Mb ( 345, 436) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2745) G-vector shells 0.01 Mb ( 1250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.58 Mb ( 690, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.40 Mb ( 436, 2, 180) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 149.52300, renormalised to 150.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 84.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 total cpu time spent up to now is 36.8 secs total energy = -1544.88957189 Ry Harris-Foulkes estimate = -1547.00030451 Ry estimated scf accuracy < 2.59790386 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 9.7 total cpu time spent up to now is 69.6 secs total energy = -1539.53867832 Ry Harris-Foulkes estimate = -1560.68175136 Ry estimated scf accuracy < 150.32722169 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 6.8 total cpu time spent up to now is 97.9 secs total energy = -1546.96896638 Ry Harris-Foulkes estimate = -1547.04149936 Ry estimated scf accuracy < 0.13067800 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 5.0 total cpu time spent up to now is 118.0 secs total energy = -1547.00072839 Ry Harris-Foulkes estimate = -1547.00806375 Ry estimated scf accuracy < 0.01892984 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 7.8 total cpu time spent up to now is 141.1 secs total energy = -1547.00338091 Ry Harris-Foulkes estimate = -1547.00735639 Ry estimated scf accuracy < 0.01114072 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-06, avg # of iterations = 3.8 total cpu time spent up to now is 156.8 secs total energy = -1547.00530322 Ry Harris-Foulkes estimate = -1547.00568998 Ry estimated scf accuracy < 0.00247880 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.65E-06, avg # of iterations = 9.2 total cpu time spent up to now is 175.9 secs total energy = -1547.00555603 Ry Harris-Foulkes estimate = -1547.00557270 Ry estimated scf accuracy < 0.00005471 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.65E-08, avg # of iterations = 8.1 total cpu time spent up to now is 201.5 secs total energy = -1547.00559676 Ry Harris-Foulkes estimate = -1547.00559747 Ry estimated scf accuracy < 0.00000406 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 3.9 total cpu time spent up to now is 217.6 secs total energy = -1547.00559706 Ry Harris-Foulkes estimate = -1547.00559743 Ry estimated scf accuracy < 0.00000184 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.4 total cpu time spent up to now is 230.6 secs total energy = -1547.00559725 Ry Harris-Foulkes estimate = -1547.00559727 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 6.2 total cpu time spent up to now is 254.8 secs total energy = -1547.00559729 Ry Harris-Foulkes estimate = -1547.00559729 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-12, avg # of iterations = 3.1 total cpu time spent up to now is 270.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24713 PWs) bands (ev): -46.5892 -46.5892 -46.5891 -46.5891 -46.5188 -46.5188 -46.5187 -46.5187 -23.3235 -23.3235 -23.3234 -23.3234 -23.2082 -23.2082 -23.2063 -23.2063 -22.7117 -22.7117 -22.7115 -22.7115 -22.6379 -22.6379 -22.6353 -22.6353 -22.5709 -22.5709 -22.5695 -22.5695 -22.3528 -22.3528 -22.3524 -22.3524 -3.8653 -3.8653 -3.8621 -3.8621 -3.8573 -3.8573 -3.8549 -3.8549 -3.8523 -3.8523 -3.8473 -3.8473 -3.8458 -3.8458 -3.8445 -3.8445 -3.8415 -3.8415 -3.8397 -3.8397 -3.8374 -3.8374 -3.8346 -3.8346 -3.4196 -3.4196 -3.4116 -3.4116 -3.4109 -3.4109 -3.4086 -3.4086 -3.4083 -3.4083 -3.4019 -3.4019 -3.4001 -3.4001 -3.3886 -3.3886 -3.3872 -3.3872 -3.3865 -3.3865 -3.3798 -3.3798 -3.3777 -3.3777 -3.3774 -3.3774 -3.3721 -3.3721 -3.3706 -3.3706 -3.3699 -3.3699 -3.3699 -3.3699 -3.3642 -3.3642 1.8470 1.8470 3.7678 3.7678 3.7903 3.7903 4.7146 4.7146 4.7199 4.7199 4.8841 4.8841 6.2593 6.2593 7.2728 7.2728 7.6129 7.6129 7.8969 7.8969 7.9138 7.9138 8.1200 8.1200 8.1430 8.1430 8.4567 8.4567 8.4569 8.4569 8.8526 8.8526 9.0704 9.0704 9.0924 9.0924 9.3366 9.3366 9.5651 9.5651 9.5756 9.5756 9.5925 9.5925 9.6231 9.6231 9.6368 9.6368 9.6626 9.6626 9.6778 9.6778 9.6780 9.6780 9.7648 9.7648 10.0604 10.0604 10.0921 10.0921 10.2237 10.2237 10.2260 10.2260 10.9764 10.9764 10.9995 10.9995 11.0793 11.0793 11.0941 11.0941 11.1565 11.1565 11.9109 11.9109 12.1992 12.1992 12.2524 12.2524 12.3174 12.3174 12.6063 12.6063 12.6149 12.6149 12.6176 12.6183 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 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12.4403 12.4767 12.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6576 0.6576 0.5075 0.5075 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5751 ( 24768 PWs) bands (ev): -46.5650 -46.5650 -46.5649 -46.5649 -46.5432 -46.5432 -46.5431 -46.5431 -23.2594 -23.2594 -23.2586 -23.2586 -23.2261 -23.2261 -23.2247 -23.2247 -22.6158 -22.6158 -22.6156 -22.6156 -22.6148 -22.6148 -22.6127 -22.6127 -22.5941 -22.5941 -22.5923 -22.5923 -22.5027 -22.5027 -22.5024 -22.5024 -3.8647 -3.8647 -3.8620 -3.8620 -3.8581 -3.8581 -3.8533 -3.8533 -3.8529 -3.8529 -3.8517 -3.8517 -3.8471 -3.8471 -3.8430 -3.8430 -3.8428 -3.8428 -3.8402 -3.8402 -3.8381 -3.8381 -3.8371 -3.8371 -3.4161 -3.4161 -3.4130 -3.4130 -3.4119 -3.4119 -3.4104 -3.4104 -3.4053 -3.4053 -3.4025 -3.4025 -3.4012 -3.4012 -3.3942 -3.3942 -3.3927 -3.3927 -3.3884 -3.3884 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 24709 PWs) bands (ev): -46.5892 -46.5892 -46.5891 -46.5891 -46.5188 -46.5188 -46.5187 -46.5187 -23.3235 -23.3235 -23.3234 -23.3234 -23.2080 -23.2080 -23.2066 -23.2066 -22.7116 -22.7116 -22.7115 -22.7115 -22.6376 -22.6376 -22.6357 -22.6357 -22.5707 -22.5707 -22.5696 -22.5696 -22.3528 -22.3528 -22.3524 -22.3524 -3.8630 -3.8630 -3.8606 -3.8606 -3.8567 -3.8567 -3.8541 -3.8541 -3.8529 -3.8529 -3.8498 -3.8498 -3.8472 -3.8472 -3.8440 -3.8440 -3.8420 -3.8420 -3.8398 -3.8398 -3.8377 -3.8377 -3.8347 -3.8347 -3.4168 -3.4168 -3.4119 -3.4119 -3.4113 -3.4113 -3.4095 -3.4095 -3.4051 -3.4051 -3.4029 -3.4029 -3.3974 -3.3974 -3.3902 -3.3902 -3.3869 -3.3869 -3.3855 -3.3855 -3.3832 -3.3832 -3.3812 -3.3812 -3.3773 -3.3773 -3.3727 -3.3727 -3.3711 -3.3711 -3.3694 -3.3694 -3.3680 -3.3680 -3.3644 -3.3644 2.0542 2.0542 3.3978 3.3978 3.6313 3.6313 4.5846 4.5846 4.7652 4.7652 5.0802 5.0802 6.4726 6.4726 7.3533 7.3533 7.4440 7.4440 7.8255 7.8255 8.1030 8.1030 8.1286 8.1286 8.4051 8.4051 8.4752 8.4752 8.5430 8.5430 8.8111 8.8111 8.9858 8.9858 9.1332 9.1332 9.2164 9.2164 9.2485 9.2485 9.3635 9.3635 9.6184 9.6184 9.6341 9.6341 9.7472 9.7472 9.7876 9.7876 9.8237 9.8237 9.8629 9.8629 9.9206 9.9206 9.9437 9.9437 10.0249 10.0249 10.0351 10.0351 10.4180 10.4180 10.8686 10.8686 11.0566 11.0566 11.0943 11.0943 11.1013 11.1013 11.2174 11.2174 12.0343 12.0343 12.0819 12.0819 12.1535 12.1535 12.2487 12.2487 12.3669 12.3669 12.3931 12.3931 12.6319 12.6320 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 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10.0113 10.1584 10.1584 10.2012 10.2012 10.2348 10.2348 10.5263 10.5263 10.9399 10.9399 10.9854 10.9854 11.0645 11.0645 11.1528 11.1528 11.2245 11.2245 11.5089 11.5089 11.8956 11.8956 11.9819 11.9819 12.2683 12.2683 12.3607 12.3607 12.4403 12.4403 12.4970 12.4970 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 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12.2711 12.2903 12.2903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24708 PWs) bands (ev): -46.5891 -46.5891 -46.5891 -46.5891 -46.5188 -46.5188 -46.5187 -46.5187 -23.3234 -23.3234 -23.3234 -23.3234 -23.2076 -23.2076 -23.2070 -23.2070 -22.7116 -22.7116 -22.7115 -22.7115 -22.6371 -22.6371 -22.6362 -22.6362 -22.5704 -22.5704 -22.5699 -22.5699 -22.3527 -22.3527 -22.3525 -22.3525 -3.8601 -3.8601 -3.8594 -3.8594 -3.8552 -3.8552 -3.8533 -3.8533 -3.8529 -3.8529 -3.8519 -3.8519 -3.8507 -3.8507 -3.8436 -3.8436 -3.8418 -3.8418 -3.8398 -3.8398 -3.8383 -3.8383 -3.8353 -3.8353 -3.4130 -3.4130 -3.4127 -3.4127 -3.4113 -3.4113 -3.4093 -3.4093 -3.4037 -3.4037 -3.4028 -3.4028 -3.3939 -3.3939 -3.3929 -3.3929 -3.3883 -3.3883 -3.3863 -3.3863 -3.3853 -3.3853 -3.3792 -3.3792 -3.3788 -3.3788 -3.3727 -3.3727 -3.3720 -3.3720 -3.3696 -3.3696 -3.3687 -3.3687 -3.3640 -3.3640 2.5176 2.5176 2.7763 2.7763 3.5197 3.5197 4.4831 4.4831 4.7600 4.7600 5.3154 5.3154 6.6085 6.6085 7.5088 7.5088 7.7099 7.7099 7.7266 7.7266 7.8073 7.8073 7.9112 7.9112 8.4482 8.4482 8.6550 8.6550 8.8056 8.8056 8.8419 8.8419 9.0265 9.0265 9.0868 9.0868 9.1393 9.1393 9.1436 9.1436 9.4316 9.4316 9.4759 9.4759 9.5112 9.5112 9.6412 9.6412 9.6710 9.6710 9.9126 9.9126 9.9404 9.9404 9.9658 9.9658 10.0098 10.0098 10.0616 10.0616 10.1523 10.1523 10.6748 10.6748 10.7726 10.7726 10.9429 10.9429 11.2108 11.2108 11.2463 11.2463 11.3512 11.3512 11.7931 11.7931 11.9323 11.9323 12.0198 12.0198 12.1401 12.1401 12.4294 12.4294 12.4527 12.4527 12.5038 12.5038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9222 0.9222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2876 ( 24716 PWs) bands (ev): -46.5825 -46.5825 -46.5824 -46.5824 -46.5255 -46.5255 -46.5255 -46.5255 -23.3025 -23.3025 -23.3024 -23.3024 -23.2110 -23.2110 -23.2104 -23.2104 -22.6886 -22.6886 -22.6885 -22.6885 -22.6307 -22.6307 -22.6299 -22.6299 -22.5768 -22.5768 -22.5763 -22.5763 -22.3961 -22.3961 -22.3960 -22.3960 -3.8609 -3.8609 -3.8595 -3.8595 -3.8568 -3.8568 -3.8541 -3.8541 -3.8533 -3.8533 -3.8519 -3.8519 -3.8495 -3.8495 -3.8434 -3.8434 -3.8424 -3.8424 -3.8390 -3.8390 -3.8387 -3.8387 -3.8362 -3.8362 -3.4153 -3.4153 -3.4125 -3.4125 -3.4099 -3.4099 -3.4087 -3.4087 -3.4041 -3.4041 -3.4031 -3.4031 -3.3968 -3.3968 -3.3959 -3.3959 -3.3890 -3.3890 -3.3867 -3.3867 -3.3840 -3.3840 -3.3833 -3.3833 -3.3762 -3.3762 -3.3726 -3.3726 -3.3705 -3.3705 -3.3685 -3.3685 -3.3656 -3.3656 -3.3637 -3.3637 2.7091 2.7091 2.9595 2.9595 3.6486 3.6486 4.5320 4.5320 4.6426 4.6426 4.9139 4.9139 6.5944 6.5944 7.1385 7.1385 7.4088 7.4088 7.5771 7.5771 7.9423 7.9423 8.1137 8.1137 8.3800 8.3800 8.8198 8.8198 8.8438 8.8438 9.0144 9.0144 9.0411 9.0411 9.1513 9.1513 9.1651 9.1651 9.3119 9.3119 9.4049 9.4049 9.4672 9.4672 9.5122 9.5122 9.7588 9.7588 9.8037 9.8037 9.8214 9.8214 9.8925 9.8925 10.1521 10.1521 10.2130 10.2130 10.2283 10.2283 10.2331 10.2331 10.7023 10.7023 10.8293 10.8293 10.8988 10.8988 11.0531 11.0531 11.3045 11.3045 11.3686 11.3686 11.4768 11.4768 11.7405 11.7405 12.0017 12.0017 12.1674 12.1674 12.1853 12.1853 12.3003 12.3003 12.3800 12.3800 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 0.9230 0.9230 0.1202 0.1202 0.0426 0.0426 0.0303 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5751 ( 24714 PWs) bands (ev): -46.5650 -46.5650 -46.5649 -46.5649 -46.5432 -46.5432 -46.5432 -46.5432 -23.2591 -23.2591 -23.2589 -23.2589 -23.2256 -23.2256 -23.2252 -23.2252 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9.9685 10.2209 10.2209 10.3596 10.3596 10.5216 10.5216 10.5892 10.5892 10.6258 10.6258 10.9111 10.9111 11.0750 11.0750 11.2605 11.2605 11.2892 11.2892 11.3173 11.3173 11.4298 11.4298 11.4833 11.4833 11.7069 11.7069 11.7215 11.7215 11.8615 11.8615 11.8875 11.8875 12.0904 12.0904 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 0.0712 0.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24713 PWs) bands (ev): -46.5891 -46.5891 -46.5891 -46.5891 -46.5188 -46.5188 -46.5187 -46.5187 -23.3234 -23.3234 -23.3234 -23.3234 -23.2076 -23.2076 -23.2070 -23.2070 -22.7116 -22.7116 -22.7115 -22.7115 -22.6371 -22.6371 -22.6362 -22.6362 -22.5704 -22.5704 -22.5699 -22.5699 -22.3527 -22.3527 -22.3525 -22.3525 -3.8606 -3.8606 -3.8587 -3.8587 -3.8558 -3.8558 -3.8547 -3.8547 -3.8530 -3.8530 -3.8515 -3.8515 -3.8487 -3.8487 -3.8436 -3.8436 -3.8420 -3.8420 -3.8399 -3.8399 -3.8380 -3.8380 -3.8359 -3.8359 -3.4145 -3.4145 -3.4130 -3.4130 -3.4096 -3.4096 -3.4081 -3.4081 -3.4053 -3.4053 -3.4023 -3.4023 -3.3947 -3.3947 -3.3917 -3.3917 -3.3885 -3.3885 -3.3870 -3.3870 -3.3850 -3.3850 -3.3790 -3.3790 -3.3781 -3.3781 -3.3732 -3.3732 -3.3724 -3.3724 -3.3708 -3.3708 -3.3665 -3.3665 -3.3649 -3.3649 2.4322 2.4322 3.0231 3.0231 3.3183 3.3183 4.3634 4.3634 5.0365 5.0365 5.2048 5.2048 6.8428 6.8428 7.2016 7.2016 7.5028 7.5028 7.7540 7.7540 7.8193 7.8193 8.2514 8.2514 8.2859 8.2859 8.6147 8.6147 8.6239 8.6239 8.8318 8.8318 9.0854 9.0854 9.1841 9.1841 9.1999 9.1999 9.2994 9.2994 9.4093 9.4093 9.5294 9.5294 9.6067 9.6067 9.6365 9.6365 9.6684 9.6684 9.7465 9.7465 9.8385 9.8385 9.9539 9.9539 10.0674 10.0674 10.1093 10.1093 10.1455 10.1455 10.6851 10.6851 10.7298 10.7298 10.9754 10.9754 11.1743 11.1743 11.3167 11.3167 11.3943 11.3943 11.7919 11.7919 11.8391 11.8391 11.9732 11.9732 12.0838 12.0839 12.3006 12.3006 12.5605 12.5606 12.6094 12.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9964 0.9964 0.9512 0.9512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2876 ( 24719 PWs) bands (ev): -46.5825 -46.5825 -46.5824 -46.5824 -46.5255 -46.5255 -46.5255 -46.5255 -23.3025 -23.3025 -23.3024 -23.3024 -23.2110 -23.2110 -23.2104 -23.2104 -22.6886 -22.6886 -22.6885 -22.6885 -22.6307 -22.6307 -22.6299 -22.6299 -22.5768 -22.5768 -22.5763 -22.5763 -22.3961 -22.3961 -22.3960 -22.3960 -3.8612 -3.8612 -3.8593 -3.8593 -3.8567 -3.8567 -3.8549 -3.8549 -3.8536 -3.8536 -3.8511 -3.8511 -3.8486 -3.8486 -3.8439 -3.8439 -3.8417 -3.8417 -3.8400 -3.8400 -3.8380 -3.8380 -3.8366 -3.8366 -3.4153 -3.4153 -3.4130 -3.4130 -3.4099 -3.4099 -3.4075 -3.4075 -3.4065 -3.4065 -3.4013 -3.4013 -3.3973 -3.3973 -3.3947 -3.3947 -3.3895 -3.3895 -3.3866 -3.3866 -3.3843 -3.3843 -3.3834 -3.3834 -3.3764 -3.3764 -3.3729 -3.3729 -3.3696 -3.3696 -3.3682 -3.3682 -3.3658 -3.3658 -3.3642 -3.3642 2.6260 2.6260 3.1970 3.1970 3.4695 3.4695 4.3686 4.3686 4.8549 4.8549 4.8967 4.8967 6.8977 6.8977 6.9423 6.9423 7.3570 7.3570 7.4061 7.4061 7.9460 7.9460 7.9898 7.9898 8.5932 8.5932 8.7676 8.7676 8.8421 8.8421 8.9989 8.9989 9.0541 9.0541 9.1448 9.1448 9.2412 9.2412 9.3671 9.3671 9.4010 9.4010 9.4245 9.4245 9.6646 9.6646 9.6807 9.6807 9.7244 9.7244 9.8958 9.8958 9.9986 9.9986 10.0350 10.0350 10.1663 10.1663 10.2387 10.2387 10.2491 10.2491 10.7006 10.7006 10.7454 10.7454 10.8922 10.8922 11.0779 11.0779 11.2376 11.2376 11.2914 11.2914 11.5996 11.5996 11.8997 11.8997 11.9477 11.9477 12.0709 12.0709 12.2660 12.2660 12.3563 12.3563 12.3799 12.3799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8081 0.8081 0.0202 0.0202 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5751 ( 24714 PWs) bands (ev): -46.5650 -46.5650 -46.5649 -46.5649 -46.5432 -46.5432 -46.5432 -46.5432 -23.2591 -23.2591 -23.2589 -23.2589 -23.2256 -23.2256 -23.2252 -23.2252 -22.6157 -22.6157 -22.6157 -22.6157 -22.6141 -22.6141 -22.6134 -22.6134 -22.5935 -22.5935 -22.5929 -22.5929 -22.5026 -22.5026 -22.5025 -22.5025 -3.8614 -3.8614 -3.8604 -3.8604 -3.8577 -3.8577 -3.8568 -3.8568 -3.8535 -3.8535 -3.8523 -3.8523 -3.8470 -3.8470 -3.8447 -3.8447 -3.8414 -3.8414 -3.8398 -3.8398 -3.8385 -3.8385 -3.8379 -3.8379 -3.4143 -3.4143 -3.4113 -3.4113 -3.4102 -3.4102 -3.4085 -3.4085 -3.4069 -3.4069 -3.4042 -3.4042 -3.4006 -3.4006 -3.3967 -3.3967 -3.3936 -3.3936 -3.3900 -3.3900 -3.3866 -3.3866 -3.3826 -3.3826 -3.3706 -3.3706 -3.3696 -3.3696 -3.3684 -3.3684 -3.3659 -3.3659 -3.3651 -3.3651 -3.3640 -3.3640 3.1740 3.1740 3.6868 3.6868 3.8286 3.8286 3.9989 3.9989 4.3107 4.3107 4.3641 4.3641 6.8271 6.8271 7.0178 7.0178 7.2748 7.2748 7.2947 7.2947 7.6865 7.6865 8.0011 8.0011 8.6467 8.6467 8.7340 8.7340 8.8586 8.8586 9.0892 9.0892 9.1302 9.1302 9.1822 9.1822 9.2970 9.2970 9.3618 9.3618 9.4191 9.4191 9.5806 9.5806 9.6933 9.6933 9.7189 9.7189 9.8508 9.8508 9.9475 9.9475 10.0580 10.0580 10.1769 10.1769 10.3214 10.3214 10.4058 10.4058 10.6576 10.6576 10.7671 10.7672 10.8086 10.8086 10.9273 10.9273 11.0475 11.0475 11.2634 11.2634 11.3486 11.3486 11.5152 11.5152 11.6004 11.6004 11.7101 11.7101 11.8070 11.8070 11.9948 11.9948 12.1705 12.1705 12.1852 12.1852 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 0.9999 0.9999 0.6604 0.6604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.1859 ev ! total energy = -1547.00559729 Ry Harris-Foulkes estimate = -1547.00559729 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -984.20033265 Ry hartree contribution = 610.11143513 Ry xc contribution = -357.21938824 Ry ewald contribution = -815.69624294 Ry smearing contrib. (-TS) = -0.00106859 Ry convergence has been achieved in 12 iterations Writing output data file Zr3Ti2Ga3.save init_run : 5.57s CPU 5.73s WALL ( 1 calls) electrons : 261.52s CPU 265.62s WALL ( 1 calls) Called by init_run: wfcinit : 5.22s CPU 5.32s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 237.31s CPU 238.66s WALL ( 12 calls) sum_band : 22.54s CPU 22.75s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 1.57s CPU 1.60s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.44s WALL ( 300 calls) cegterg : 231.24s CPU 232.56s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.19s WALL ( 144 calls) addusdens : 0.48s CPU 0.49s WALL ( 12 calls) Called by *egterg: h_psi : 127.73s CPU 128.95s WALL ( 1043 calls) s_psi : 10.51s CPU 10.52s WALL ( 1043 calls) g_psi : 0.27s CPU 0.24s WALL ( 887 calls) cdiaghg : 63.78s CPU 63.98s WALL ( 1031 calls) cegterg:over : 12.70s CPU 12.70s WALL ( 887 calls) cegterg:upda : 10.50s CPU 10.52s WALL ( 887 calls) cegterg:last : 4.67s CPU 4.68s WALL ( 168 calls) cdiaghg:chol : 2.98s CPU 3.09s WALL ( 1031 calls) cdiaghg:inve : 2.57s CPU 2.51s WALL ( 1031 calls) cdiaghg:para : 5.12s CPU 5.11s WALL ( 2062 calls) Called by h_psi: h_psi:vloc : 102.90s CPU 104.08s WALL ( 1043 calls) h_psi:vnl : 24.23s CPU 24.25s WALL ( 1043 calls) add_vuspsi : 12.43s CPU 12.46s WALL ( 1043 calls) General routines calbec : 15.42s CPU 15.42s WALL ( 1187 calls) fft : 0.19s CPU 0.17s WALL ( 243 calls) fftw : 114.62s CPU 116.15s WALL ( 378512 calls) Parallel routines fft_scatter : 60.28s CPU 61.64s WALL ( 378755 calls) PWSCF : 4m37.35s CPU 4m44.47s WALL This run was terminated on: 21:33:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=