Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:27:48 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized 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 89 45 12 4285 1531 220 Max 90 46 13 4290 1560 225 Sum 6457 3259 889 308651 111549 15975 bravais-lattice index = 14 lattice parameter (alat) = 15.2576 a.u. unit-cell volume = 2267.2248 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 188.00 number of Kohn-Sham states= 226 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 15.257648 celldm(2)= 1.000000 celldm(3)= 0.737057 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 0.737057 ) 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 1.356747 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 PseudoPot. # 2 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 Sc 11.00 44.95590 Sc( 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 ) ( 0.3685286 ) 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 0.2713494), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5426987), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2713494), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5426987), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2713494), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5426987), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2713494), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5426987), 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: 308651 G-vectors FFT dimensions: ( 100, 100, 72) Smooth grid: 111549 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.34 Mb ( 390, 226) NL pseudopotentials 1.62 Mb ( 195, 544) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4290) G-vector shells 0.02 Mb ( 2061) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.38 Mb ( 390, 904) Each subspace H/S matrix 0.34 Mb ( 150, 150) Each matrix 3.75 Mb ( 544, 2, 226) Arrays for rho mixing 1.22 Mb ( 10000, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 187.95810, renormalised to 188.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 4.4 total cpu time spent up to now is 42.1 secs total energy = -2004.91860609 Ry Harris-Foulkes estimate = -2005.72616222 Ry estimated scf accuracy < 1.07219899 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 7.2 total cpu time spent up to now is 77.7 secs total energy = -2003.01230745 Ry Harris-Foulkes estimate = -2007.99182969 Ry estimated scf accuracy < 24.72980826 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 7.3 total cpu time spent up to now is 111.8 secs total energy = -2005.53728976 Ry Harris-Foulkes estimate = -2005.59946561 Ry estimated scf accuracy < 0.25894143 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 1.2 total cpu time spent up to now is 124.3 secs total energy = -2005.53712321 Ry Harris-Foulkes estimate = -2005.55366413 Ry estimated scf accuracy < 0.06557951 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 7.4 total cpu time spent up to now is 153.5 secs total energy = -2005.55631315 Ry Harris-Foulkes estimate = -2005.56363424 Ry estimated scf accuracy < 0.02080952 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 4.4 total cpu time spent up to now is 169.9 secs total energy = -2005.55532418 Ry Harris-Foulkes estimate = -2005.55787956 Ry estimated scf accuracy < 0.00750906 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-06, avg # of iterations = 7.1 total cpu time spent up to now is 198.3 secs total energy = -2005.55807534 Ry Harris-Foulkes estimate = -2005.55880634 Ry estimated scf accuracy < 0.00258301 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 2.6 total cpu time spent up to now is 212.3 secs total energy = -2005.55804697 Ry Harris-Foulkes estimate = -2005.55821540 Ry estimated scf accuracy < 0.00049807 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 6.9 total cpu time spent up to now is 235.5 secs total energy = -2005.55830352 Ry Harris-Foulkes estimate = -2005.55832770 Ry estimated scf accuracy < 0.00010852 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-08, avg # of iterations = 3.1 total cpu time spent up to now is 249.9 secs total energy = -2005.55829497 Ry Harris-Foulkes estimate = -2005.55830803 Ry estimated scf accuracy < 0.00004364 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 4.8 total cpu time spent up to now is 268.9 secs total energy = -2005.55830606 Ry Harris-Foulkes estimate = -2005.55830628 Ry estimated scf accuracy < 0.00000193 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 5.9 total cpu time spent up to now is 293.6 secs total energy = -2005.55830660 Ry Harris-Foulkes estimate = -2005.55830680 Ry estimated scf accuracy < 0.00000074 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 2.4 total cpu time spent up to now is 307.3 secs total energy = -2005.55830653 Ry Harris-Foulkes estimate = -2005.55830663 Ry estimated scf accuracy < 0.00000034 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 4.2 total cpu time spent up to now is 325.4 secs total energy = -2005.55830659 Ry Harris-Foulkes estimate = -2005.55830660 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-11, avg # of iterations = 3.8 total cpu time spent up to now is 340.4 secs total energy = -2005.55830659 Ry Harris-Foulkes estimate = -2005.55830660 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 5.1 total cpu time spent up to now is 359.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13999 PWs) bands (ev): -39.6769 -39.6769 -39.6672 -39.6672 -39.6672 -39.6672 -39.6650 -39.6650 -39.6617 -39.6617 -39.6617 -39.6617 -39.3948 -39.3948 -39.3944 -39.3944 -39.3361 -39.3361 -39.3359 -39.3359 -18.6420 -18.6420 -18.6391 -18.6391 -18.6293 -18.6293 -18.6281 -18.6281 -18.6262 -18.6262 -18.5949 -18.5949 -18.4429 -18.4429 -18.4426 -18.4426 -18.3449 -18.3449 -18.3141 -18.3141 -18.1547 -18.1547 -18.1547 -18.1547 -18.1448 -18.1448 -18.1405 -18.1405 -18.1338 -18.1338 -18.1127 -18.1127 -18.1023 -18.1023 -18.0968 -18.0968 -18.0916 -18.0916 -18.0896 -18.0896 -18.0623 -18.0623 -18.0504 -18.0504 -17.9547 -17.9547 -17.9526 -17.9526 -17.8728 -17.8728 -17.8644 -17.8644 -17.8178 -17.8178 -17.8165 -17.8165 -17.6472 -17.6472 -17.6465 -17.6465 -4.1989 -4.1989 -4.1931 -4.1931 -4.1914 -4.1914 -4.1861 -4.1861 -4.1860 -4.1860 -4.1857 -4.1857 -4.1838 -4.1838 -4.1837 -4.1837 -4.1788 -4.1788 -4.1768 -4.1768 -4.1761 -4.1761 -4.1754 -4.1754 -3.7424 -3.7424 -3.7423 -3.7423 -3.7401 -3.7401 -3.7383 -3.7383 -3.7376 -3.7376 -3.7344 -3.7344 -3.7307 -3.7307 -3.7283 -3.7283 -3.7239 -3.7239 -3.7225 -3.7225 -3.7195 -3.7195 -3.7172 -3.7172 -3.7161 -3.7161 -3.7153 -3.7153 -3.7139 -3.7139 -3.7101 -3.7101 -3.7099 -3.7099 -3.7093 -3.7093 2.0243 2.0243 3.8005 3.8005 3.8023 3.8023 4.5978 4.5978 4.5996 4.5996 4.8084 4.8084 6.3866 6.3866 7.1579 7.1579 7.5543 7.5543 7.6945 7.6945 7.7201 7.7201 8.2756 8.2756 8.3135 8.3135 8.5218 8.5218 8.5332 8.5332 9.1618 9.1618 9.2063 9.2063 9.5103 9.5103 9.5126 9.5126 9.5784 9.5784 9.6076 9.6076 9.6795 9.6795 9.8611 9.8611 9.9033 9.9033 9.9301 9.9301 10.0126 10.0126 10.0233 10.0233 10.0234 10.0234 10.1181 10.1181 10.5615 10.5615 10.5624 10.5624 10.6942 10.6942 10.9094 10.9094 11.3069 11.3069 11.3168 11.3168 11.3987 11.3987 11.4039 11.4039 11.7356 11.7356 11.8026 11.8026 11.8472 11.8472 11.8497 11.8497 12.3585 12.3585 12.3664 12.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6167 0.6167 0.0673 0.0673 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2713 ( 13963 PWs) bands (ev): -39.6758 -39.6758 -39.6667 -39.6667 -39.6667 -39.6667 -39.6661 -39.6661 -39.6622 -39.6622 -39.6622 -39.6622 -39.3892 -39.3892 -39.3889 -39.3889 -39.3417 -39.3417 -39.3416 -39.3416 -18.6407 -18.6407 -18.6384 -18.6384 -18.6294 -18.6294 -18.6279 -18.6279 -18.6259 -18.6259 -18.5980 -18.5980 -18.4219 -18.4219 -18.4197 -18.4197 -18.3457 -18.3457 -18.3179 -18.3179 -18.1608 -18.1608 -18.1577 -18.1577 -18.1392 -18.1392 -18.1374 -18.1374 -18.1280 -18.1280 -18.1185 -18.1185 -18.1061 -18.1061 -18.0886 -18.0886 -18.0886 -18.0886 -18.0857 -18.0857 -18.0713 -18.0713 -18.0525 -18.0525 -17.9374 -17.9374 -17.9346 -17.9346 -17.8680 -17.8680 -17.8603 -17.8603 -17.8234 -17.8234 -17.8213 -17.8213 -17.6862 -17.6862 -17.6859 -17.6859 -4.1975 -4.1975 -4.1932 -4.1932 -4.1912 -4.1912 -4.1885 -4.1885 -4.1866 -4.1866 -4.1853 -4.1853 -4.1834 -4.1834 -4.1833 -4.1833 -4.1789 -4.1789 -4.1765 -4.1765 -4.1762 -4.1762 -4.1755 -4.1755 -3.7446 -3.7446 -3.7423 -3.7423 -3.7400 -3.7400 -3.7398 -3.7398 -3.7343 -3.7343 -3.7336 -3.7336 -3.7311 -3.7311 -3.7288 -3.7288 -3.7249 -3.7249 -3.7222 -3.7222 -3.7206 -3.7206 -3.7168 -3.7168 -3.7155 -3.7155 -3.7132 -3.7132 -3.7131 -3.7131 -3.7099 -3.7099 -3.7098 -3.7098 -3.7097 -3.7097 2.1951 2.1951 3.9002 3.9002 3.9018 3.9018 4.3068 4.3068 4.5874 4.5874 4.5890 4.5890 6.5828 6.5828 7.3150 7.3150 7.3291 7.3291 7.6901 7.6901 7.7125 7.7125 8.0301 8.0301 8.0581 8.0581 8.8680 8.8680 9.0139 9.0139 9.0209 9.0209 9.1934 9.1934 9.2374 9.2374 9.3647 9.3647 9.5642 9.5642 9.5685 9.5685 9.6236 9.6236 9.8182 9.8182 9.8491 9.8491 9.9191 9.9191 10.0735 10.0735 10.0735 10.0735 10.1925 10.1925 10.5057 10.5057 10.5059 10.5059 10.5470 10.5470 10.8205 10.8206 11.0399 11.0399 11.1482 11.1482 11.3101 11.3101 11.3194 11.3194 11.4283 11.4283 11.4296 11.4296 11.9646 11.9646 11.9656 11.9656 12.2554 12.2554 12.2964 12.2964 12.3016 12.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9742 0.9742 0.7951 0.7951 0.0221 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5427 ( 13934 PWs) bands (ev): -39.6728 -39.6728 -39.6691 -39.6691 -39.6653 -39.6653 -39.6653 -39.6653 -39.6636 -39.6636 -39.6636 -39.6636 -39.3746 -39.3746 -39.3744 -39.3744 -39.3564 -39.3564 -39.3564 -39.3564 -18.6373 -18.6373 -18.6360 -18.6360 -18.6330 -18.6330 -18.6319 -18.6319 -18.6169 -18.6169 -18.6062 -18.6062 -18.3804 -18.3804 -18.3722 -18.3722 -18.3525 -18.3525 -18.3338 -18.3338 -18.1651 -18.1651 -18.1622 -18.1622 -18.1349 -18.1349 -18.1277 -18.1277 -18.1231 -18.1231 -18.1216 -18.1216 -18.1071 -18.1071 -18.0911 -18.0911 -18.0835 -18.0835 -18.0817 -18.0817 -18.0748 -18.0748 -18.0614 -18.0614 -17.8788 -17.8788 -17.8760 -17.8760 -17.8551 -17.8551 -17.8494 -17.8494 -17.8373 -17.8373 -17.8337 -17.8337 -17.7813 -17.7813 -17.7801 -17.7801 -4.1939 -4.1939 -4.1928 -4.1928 -4.1911 -4.1911 -4.1902 -4.1902 -4.1892 -4.1892 -4.1884 -4.1884 -4.1811 -4.1811 -4.1810 -4.1810 -4.1795 -4.1795 -4.1783 -4.1783 -4.1757 -4.1757 -4.1756 -4.1756 -3.7435 -3.7435 -3.7415 -3.7415 -3.7405 -3.7405 -3.7398 -3.7398 -3.7384 -3.7384 -3.7373 -3.7373 -3.7299 -3.7299 -3.7275 -3.7275 -3.7244 -3.7244 -3.7197 -3.7197 -3.7190 -3.7190 -3.7170 -3.7170 -3.7158 -3.7158 -3.7123 -3.7123 -3.7119 -3.7119 -3.7103 -3.7103 -3.7098 -3.7098 -3.7097 -3.7097 2.6883 2.6883 3.4414 3.4414 4.1631 4.1631 4.1638 4.1638 4.4541 4.4541 4.4547 4.4547 7.1344 7.1344 7.1440 7.1440 7.1560 7.1560 7.4937 7.4937 7.5107 7.5107 7.9430 7.9430 8.1459 8.1459 8.6243 8.6243 8.7868 8.7868 9.3148 9.3148 9.3480 9.3480 9.4205 9.4205 9.4245 9.4245 9.4983 9.4983 9.7145 9.7145 9.7193 9.7193 9.7386 9.7386 9.7579 9.7579 9.9618 9.9618 9.9919 9.9919 10.1872 10.1872 10.1882 10.1882 10.3429 10.3429 10.3443 10.3443 10.9913 10.9913 11.0415 11.0415 11.0593 11.0593 11.1780 11.1780 11.3136 11.3136 11.3218 11.3218 11.3678 11.3678 11.3747 11.3747 12.2439 12.2439 12.2464 12.2464 12.3954 12.3955 12.3958 12.3958 12.4995 12.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 13956 PWs) bands (ev): -39.6766 -39.6766 -39.6674 -39.6674 -39.6672 -39.6672 -39.6650 -39.6650 -39.6617 -39.6617 -39.6617 -39.6617 -39.3947 -39.3947 -39.3944 -39.3944 -39.3361 -39.3361 -39.3359 -39.3359 -18.6429 -18.6429 -18.6399 -18.6399 -18.6307 -18.6307 -18.6287 -18.6287 -18.6239 -18.6239 -18.5930 -18.5930 -18.4432 -18.4432 -18.4428 -18.4428 -18.3409 -18.3409 -18.3178 -18.3178 -18.1574 -18.1574 -18.1538 -18.1538 -18.1454 -18.1454 -18.1383 -18.1383 -18.1348 -18.1348 -18.1158 -18.1158 -18.1086 -18.1086 -18.0958 -18.0958 -18.0872 -18.0872 -18.0794 -18.0794 -18.0633 -18.0633 -18.0525 -18.0525 -17.9543 -17.9543 -17.9530 -17.9530 -17.8719 -17.8719 -17.8666 -17.8666 -17.8178 -17.8178 -17.8169 -17.8169 -17.6471 -17.6471 -17.6466 -17.6466 -4.1975 -4.1975 -4.1927 -4.1927 -4.1922 -4.1922 -4.1864 -4.1864 -4.1855 -4.1855 -4.1850 -4.1850 -4.1837 -4.1837 -4.1828 -4.1828 -4.1807 -4.1807 -4.1776 -4.1776 -4.1764 -4.1764 -4.1745 -4.1745 -3.7417 -3.7417 -3.7405 -3.7405 -3.7393 -3.7393 -3.7390 -3.7390 -3.7380 -3.7380 -3.7353 -3.7353 -3.7284 -3.7284 -3.7277 -3.7277 -3.7249 -3.7249 -3.7210 -3.7210 -3.7198 -3.7198 -3.7188 -3.7188 -3.7186 -3.7186 -3.7161 -3.7161 -3.7141 -3.7141 -3.7100 -3.7100 -3.7095 -3.7095 -3.7079 -3.7079 2.2052 2.2052 3.4373 3.4373 3.6956 3.6956 4.5145 4.5145 4.6742 4.6742 4.9011 4.9011 6.6556 6.6556 7.2531 7.2531 7.3111 7.3111 7.7565 7.7565 8.1885 8.1885 8.2503 8.2503 8.4792 8.4792 8.5520 8.5520 8.5949 8.5949 8.9102 8.9102 9.0546 9.0546 9.2530 9.2530 9.3982 9.3982 9.4280 9.4280 9.5930 9.5930 9.6465 9.6465 9.6662 9.6662 9.8285 9.8285 9.9125 9.9125 10.0331 10.0331 10.2746 10.2746 10.2836 10.2836 10.3089 10.3089 10.4476 10.4476 10.6516 10.6516 10.6717 10.6717 11.0446 11.0446 11.2451 11.2451 11.2840 11.2840 11.3924 11.3925 11.4504 11.4504 11.6750 11.6750 11.8195 11.8195 11.8899 11.8899 11.9531 11.9531 12.2665 12.2665 12.2887 12.2887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9465 0.9465 0.0355 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2713 ( 13963 PWs) bands (ev): -39.6755 -39.6755 -39.6669 -39.6669 -39.6667 -39.6667 -39.6661 -39.6661 -39.6623 -39.6623 -39.6622 -39.6622 -39.3892 -39.3892 -39.3889 -39.3889 -39.3417 -39.3417 -39.3416 -39.3416 -18.6416 -18.6416 -18.6389 -18.6389 -18.6302 -18.6302 -18.6269 -18.6269 -18.6257 -18.6257 -18.5964 -18.5964 -18.4219 -18.4219 -18.4201 -18.4201 -18.3420 -18.3420 -18.3211 -18.3211 -18.1611 -18.1611 -18.1601 -18.1601 -18.1395 -18.1395 -18.1352 -18.1352 -18.1300 -18.1300 -18.1173 -18.1173 -18.1089 -18.1089 -18.0909 -18.0909 -18.0863 -18.0863 -18.0780 -18.0780 -18.0722 -18.0722 -18.0546 -18.0546 -17.9368 -17.9368 -17.9349 -17.9349 -17.8670 -17.8670 -17.8621 -17.8621 -17.8233 -17.8233 -17.8217 -17.8217 -17.6861 -17.6861 -17.6859 -17.6859 -4.1964 -4.1964 -4.1926 -4.1926 -4.1921 -4.1921 -4.1885 -4.1885 -4.1865 -4.1865 -4.1853 -4.1853 -4.1831 -4.1831 -4.1823 -4.1823 -4.1803 -4.1803 -4.1778 -4.1778 -4.1762 -4.1762 -4.1748 -4.1748 -3.7436 -3.7436 -3.7424 -3.7424 -3.7403 -3.7403 -3.7386 -3.7386 -3.7362 -3.7362 -3.7333 -3.7333 -3.7297 -3.7297 -3.7276 -3.7276 -3.7253 -3.7253 -3.7231 -3.7231 -3.7203 -3.7203 -3.7180 -3.7180 -3.7168 -3.7168 -3.7139 -3.7139 -3.7130 -3.7130 -3.7105 -3.7105 -3.7098 -3.7098 -3.7078 -3.7078 2.3724 2.3724 3.5621 3.5621 3.7956 3.7956 4.4050 4.4050 4.5087 4.5087 4.6417 4.6417 6.7391 6.7391 7.1569 7.1569 7.2743 7.2743 7.5957 7.5957 8.1441 8.1441 8.2485 8.2485 8.3995 8.3995 8.7579 8.7579 8.9246 8.9246 8.9557 8.9557 9.1075 9.1075 9.1627 9.1627 9.2924 9.2924 9.4233 9.4233 9.6071 9.6071 9.6705 9.6705 9.6883 9.6883 9.8061 9.8061 9.9113 9.9113 10.0357 10.0357 10.1626 10.1626 10.2873 10.2873 10.5190 10.5190 10.5893 10.5893 10.7277 10.7277 10.8129 10.8129 11.0735 11.0735 11.2062 11.2062 11.2464 11.2464 11.3715 11.3715 11.3817 11.3817 11.6561 11.6561 11.7463 11.7463 11.9313 11.9314 12.1604 12.1604 12.1969 12.1970 12.2245 12.2245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.0385 0.0385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5427 ( 13943 PWs) bands (ev): -39.6726 -39.6726 -39.6690 -39.6690 -39.6654 -39.6654 -39.6653 -39.6653 -39.6636 -39.6636 -39.6636 -39.6636 -39.3745 -39.3745 -39.3744 -39.3744 -39.3564 -39.3564 -39.3564 -39.3564 -18.6381 -18.6381 -18.6357 -18.6357 -18.6336 -18.6336 -18.6306 -18.6306 -18.6172 -18.6172 -18.6055 -18.6055 -18.3793 -18.3793 -18.3728 -18.3728 -18.3504 -18.3504 -18.3362 -18.3362 -18.1665 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8.4033 8.4033 8.5479 8.5479 8.9005 8.9005 9.0011 9.0011 9.2824 9.2824 9.3114 9.3114 9.4495 9.4495 9.4564 9.4564 9.6509 9.6509 9.6691 9.6691 9.8036 9.8036 9.8315 9.8315 9.9613 9.9613 9.9884 9.9884 10.2743 10.2743 10.3364 10.3364 10.4535 10.4535 10.5202 10.5202 11.0834 11.0834 11.1001 11.1001 11.1382 11.1382 11.1457 11.1457 11.2349 11.2349 11.3305 11.3305 11.4158 11.4158 11.4822 11.4822 11.9212 11.9212 12.0558 12.0558 12.1460 12.1460 12.2160 12.2160 12.3053 12.3053 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 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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 ( 13916 PWs) bands (ev): -39.6763 -39.6763 -39.6677 -39.6677 -39.6672 -39.6672 -39.6650 -39.6650 -39.6618 -39.6618 -39.6617 -39.6617 -39.3946 -39.3946 -39.3945 -39.3945 -39.3360 -39.3360 -39.3360 -39.3360 -18.6437 -18.6437 -18.6402 -18.6402 -18.6325 -18.6325 -18.6293 -18.6293 -18.6218 -18.6218 -18.5912 -18.5912 -18.4434 -18.4434 -18.4431 -18.4431 -18.3343 -18.3343 -18.3239 -18.3239 -18.1595 -18.1595 -18.1532 -18.1532 -18.1457 -18.1457 -18.1383 -18.1383 -18.1335 -18.1335 -18.1226 -18.1226 -18.1047 -18.1047 -18.0972 -18.0972 -18.0841 -18.0841 -18.0721 -18.0721 -18.0643 -18.0643 -18.0552 -18.0552 -17.9537 -17.9537 -17.9535 -17.9535 -17.8701 -17.8701 -17.8697 -17.8697 -17.8177 -17.8177 -17.8173 -17.8173 -17.6469 -17.6469 -17.6469 -17.6469 -4.1953 -4.1953 -4.1940 -4.1940 -4.1922 -4.1922 -4.1865 -4.1865 -4.1849 -4.1849 -4.1841 -4.1841 -4.1840 -4.1840 -4.1834 -4.1834 -4.1797 -4.1797 -4.1789 -4.1789 -4.1758 -4.1758 -4.1757 -4.1757 -3.7411 -3.7411 -3.7400 -3.7400 -3.7392 -3.7392 -3.7383 -3.7383 -3.7369 -3.7369 -3.7358 -3.7358 -3.7291 -3.7291 -3.7257 -3.7257 -3.7245 -3.7245 -3.7233 -3.7233 -3.7207 -3.7207 -3.7193 -3.7193 -3.7177 -3.7177 -3.7158 -3.7158 -3.7150 -3.7150 -3.7107 -3.7107 -3.7100 -3.7100 -3.7067 -3.7067 2.5848 2.5848 2.9022 2.9022 3.6130 3.6130 4.4408 4.4408 4.6958 4.6958 5.0303 5.0303 6.7533 6.7533 7.4248 7.4248 7.7623 7.7623 7.8147 7.8147 7.8445 7.8445 8.1234 8.1234 8.5757 8.5757 8.6167 8.6167 8.6622 8.6622 8.8645 8.8645 9.0764 9.0764 9.1222 9.1222 9.2411 9.2411 9.3457 9.3457 9.5132 9.5132 9.5134 9.5134 9.7536 9.7536 9.8580 9.8580 9.8595 9.8595 9.9919 9.9919 10.1014 10.1014 10.4414 10.4414 10.5451 10.5451 10.5569 10.5569 10.6483 10.6483 10.9976 10.9976 11.0060 11.0060 11.0524 11.0524 11.2082 11.2082 11.4127 11.4127 11.4901 11.4901 11.5550 11.5550 11.8203 11.8203 12.0535 12.0535 12.1560 12.1561 12.2426 12.2427 12.2463 12.2464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.6691 0.6691 0.6441 0.6441 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2713 ( 13924 PWs) bands (ev): -39.6752 -39.6752 -39.6671 -39.6671 -39.6667 -39.6667 -39.6661 -39.6661 -39.6623 -39.6623 -39.6622 -39.6622 -39.3891 -39.3891 -39.3890 -39.3890 -39.3417 -39.3417 -39.3416 -39.3416 -18.6422 -18.6422 -18.6390 -18.6390 -18.6311 -18.6311 -18.6279 -18.6279 -18.6239 -18.6239 -18.5949 -18.5949 -18.4217 -18.4217 -18.4207 -18.4207 -18.3361 -18.3361 -18.3266 -18.3266 -18.1639 -18.1639 -18.1598 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8.9368 8.9368 8.9568 8.9568 8.9717 8.9717 9.0456 9.0456 9.0733 9.0733 9.1676 9.1676 9.2679 9.2679 9.6098 9.6098 9.6635 9.6635 9.7065 9.7065 9.7579 9.7579 9.8315 9.8315 10.0698 10.0698 10.0969 10.0969 10.5417 10.5417 10.5707 10.5707 10.7683 10.7683 10.7811 10.7811 10.8735 10.8735 11.0056 11.0056 11.1827 11.1827 11.2504 11.2504 11.3702 11.3702 11.4487 11.4487 11.4737 11.4737 11.9200 11.9200 11.9365 11.9365 12.0537 12.0537 12.1106 12.1106 12.1793 12.1793 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5427 ( 13962 PWs) bands (ev): -39.6724 -39.6724 -39.6689 -39.6689 -39.6656 -39.6656 -39.6653 -39.6653 -39.6637 -39.6637 -39.6637 -39.6637 -39.3745 -39.3745 -39.3744 -39.3744 -39.3564 -39.3564 -39.3564 -39.3564 -18.6386 -18.6386 -18.6353 -18.6353 -18.6343 -18.6343 -18.6295 -18.6295 -18.6174 -18.6174 -18.6048 -18.6048 -18.3776 -18.3776 -18.3743 -18.3743 -18.3466 -18.3466 -18.3400 -18.3400 -18.1688 -18.1688 -18.1673 -18.1673 -18.1300 -18.1300 -18.1276 -18.1276 -18.1246 -18.1246 -18.1174 -18.1174 -18.1083 -18.1083 -18.0930 -18.0930 -18.0812 -18.0812 -18.0792 -18.0792 -18.0752 -18.0752 -18.0658 -18.0658 -17.8776 -17.8776 -17.8766 -17.8766 -17.8531 -17.8531 -17.8511 -17.8511 -17.8364 -17.8364 -17.8349 -17.8349 -17.7806 -17.7806 -17.7802 -17.7802 -4.1931 -4.1931 -4.1925 -4.1925 -4.1913 -4.1913 -4.1905 -4.1905 -4.1898 -4.1898 -4.1880 -4.1880 -4.1813 -4.1813 -4.1808 -4.1808 -4.1791 -4.1791 -4.1788 -4.1788 -4.1761 -4.1761 -4.1759 -4.1759 -3.7433 -3.7433 -3.7421 -3.7421 -3.7407 -3.7407 -3.7398 -3.7398 -3.7394 -3.7394 -3.7368 -3.7368 -3.7276 -3.7276 -3.7259 -3.7259 -3.7243 -3.7243 -3.7233 -3.7233 -3.7205 -3.7205 -3.7172 -3.7172 -3.7145 -3.7145 -3.7125 -3.7125 -3.7119 -3.7119 -3.7118 -3.7118 -3.7094 -3.7094 -3.7076 -3.7076 3.2053 3.2053 3.4526 3.4526 3.8965 3.8965 3.9347 3.9347 4.0889 4.0889 4.3137 4.3137 6.6975 6.6975 7.0844 7.0844 7.4252 7.4252 7.5490 7.5490 7.9145 7.9145 8.2605 8.2605 8.7571 8.7571 8.7881 8.7881 8.9564 8.9564 9.0173 9.0173 9.1961 9.1961 9.2274 9.2274 9.4367 9.4367 9.4960 9.4960 9.5363 9.5363 9.6284 9.6284 9.8348 9.8348 9.9234 9.9234 9.9737 9.9737 9.9900 9.9900 10.3070 10.3070 10.5509 10.5509 10.6184 10.6184 10.8046 10.8046 10.8175 10.8175 10.9440 10.9440 11.2000 11.2000 11.2312 11.2312 11.3821 11.3821 11.4897 11.4897 11.5416 11.5416 11.5551 11.5551 11.5841 11.5841 11.8636 11.8636 11.9057 11.9057 11.9993 11.9993 12.1149 12.1149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9176 0.9176 0.0163 0.0163 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 13943 PWs) bands (ev): -39.6763 -39.6763 -39.6676 -39.6676 -39.6673 -39.6673 -39.6650 -39.6650 -39.6618 -39.6618 -39.6617 -39.6617 -39.3946 -39.3946 -39.3945 -39.3945 -39.3360 -39.3360 -39.3360 -39.3360 -18.6433 -18.6433 -18.6408 -18.6408 -18.6323 -18.6323 -18.6294 -18.6294 -18.6220 -18.6220 -18.5911 -18.5911 -18.4435 -18.4435 -18.4430 -18.4430 -18.3343 -18.3343 -18.3239 -18.3239 -18.1595 -18.1595 -18.1528 -18.1528 -18.1466 -18.1466 -18.1371 -18.1371 -18.1350 -18.1350 -18.1222 -18.1222 -18.1056 -18.1056 -18.0945 -18.0945 -18.0851 -18.0851 -18.0723 -18.0723 -18.0647 -18.0647 -18.0551 -18.0551 -17.9541 -17.9541 -17.9532 -17.9532 -17.8708 -17.8708 -17.8691 -17.8691 -17.8177 -17.8177 -17.8172 -17.8172 -17.6471 -17.6471 -17.6468 -17.6468 -4.1957 -4.1957 -4.1933 -4.1933 -4.1925 -4.1925 -4.1867 -4.1867 -4.1860 -4.1860 -4.1853 -4.1853 -4.1832 -4.1832 -4.1805 -4.1805 -4.1803 -4.1803 -4.1788 -4.1788 -4.1767 -4.1767 -4.1757 -4.1757 -3.7410 -3.7410 -3.7402 -3.7402 -3.7397 -3.7397 -3.7378 -3.7378 -3.7374 -3.7374 -3.7356 -3.7356 -3.7292 -3.7292 -3.7259 -3.7259 -3.7247 -3.7247 -3.7220 -3.7220 -3.7203 -3.7203 -3.7188 -3.7188 -3.7184 -3.7184 -3.7164 -3.7164 -3.7150 -3.7150 -3.7120 -3.7120 -3.7084 -3.7084 -3.7073 -3.7073 2.5319 2.5319 3.0672 3.0672 3.4483 3.4483 4.4146 4.4146 4.8445 4.8445 4.9668 4.9668 7.0582 7.0582 7.1603 7.1603 7.4314 7.4314 7.8274 7.8274 7.9511 7.9511 8.1859 8.1859 8.5881 8.5881 8.6054 8.6054 8.6705 8.6705 8.8928 8.8928 9.1178 9.1178 9.2436 9.2436 9.3149 9.3149 9.3254 9.3254 9.3982 9.3982 9.5719 9.5719 9.6725 9.6725 9.7457 9.7457 9.9179 9.9179 10.1392 10.1392 10.1830 10.1830 10.2775 10.2775 10.4431 10.4431 10.6363 10.6363 10.6634 10.6634 10.9295 10.9295 11.0336 11.0336 11.1126 11.1126 11.1953 11.1953 11.4466 11.4467 11.5273 11.5273 11.5428 11.5428 11.7385 11.7385 11.9207 11.9207 12.1145 12.1145 12.2368 12.2369 12.3346 12.3347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0242 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2713 ( 13943 PWs) bands (ev): -39.6752 -39.6752 -39.6670 -39.6670 -39.6668 -39.6668 -39.6661 -39.6661 -39.6623 -39.6623 -39.6622 -39.6622 -39.3891 -39.3891 -39.3890 -39.3890 -39.3417 -39.3417 -39.3416 -39.3416 -18.6420 -18.6420 -18.6394 -18.6394 -18.6309 -18.6309 -18.6279 -18.6279 -18.6242 -18.6242 -18.5948 -18.5948 -18.4216 -18.4216 -18.4207 -18.4207 -18.3361 -18.3361 -18.3267 -18.3267 -18.1640 -18.1640 -18.1597 -18.1597 -18.1402 -18.1402 -18.1326 -18.1326 -18.1316 -18.1316 -18.1187 -18.1187 -18.1082 -18.1082 -18.0904 -18.0904 -18.0846 -18.0846 -18.0740 -18.0740 -18.0727 -18.0727 -18.0572 -18.0572 -17.9361 -17.9361 -17.9351 -17.9351 -17.8660 -17.8660 -17.8640 -17.8640 -17.8231 -17.8231 -17.8220 -17.8220 -17.6861 -17.6861 -17.6860 -17.6860 -4.1951 -4.1951 -4.1931 -4.1931 -4.1922 -4.1922 -4.1884 -4.1884 -4.1874 -4.1874 -4.1847 -4.1847 -4.1835 -4.1835 -4.1805 -4.1805 -4.1800 -4.1800 -4.1787 -4.1787 -4.1765 -4.1765 -4.1755 -4.1755 -3.7429 -3.7429 -3.7422 -3.7422 -3.7406 -3.7406 -3.7379 -3.7379 -3.7364 -3.7364 -3.7338 -3.7338 -3.7291 -3.7291 -3.7269 -3.7269 -3.7249 -3.7249 -3.7237 -3.7237 -3.7202 -3.7202 -3.7181 -3.7181 -3.7168 -3.7168 -3.7152 -3.7152 -3.7128 -3.7128 -3.7113 -3.7113 -3.7094 -3.7094 -3.7073 -3.7073 2.6920 2.6920 3.2105 3.2105 3.5628 3.5628 4.3690 4.3690 4.6144 4.6144 4.6695 4.6695 6.9445 6.9445 7.0226 7.0226 7.4729 7.4729 7.5431 7.5431 8.0872 8.0872 8.2204 8.2204 8.7202 8.7202 8.7824 8.7824 8.8483 8.8483 9.0028 9.0028 9.1097 9.1097 9.2050 9.2050 9.3376 9.3376 9.4353 9.4353 9.4749 9.4749 9.5106 9.5106 9.6291 9.6291 9.7831 9.7831 9.8873 9.8873 10.0747 10.0747 10.2476 10.2476 10.3479 10.3479 10.5653 10.5653 10.7601 10.7601 10.8110 10.8110 10.9248 10.9248 11.0623 11.0623 11.0841 11.0841 11.2245 11.2245 11.3192 11.3192 11.3756 11.3756 11.6557 11.6557 11.8156 11.8156 11.9881 11.9881 12.0230 12.0230 12.1237 12.1237 12.2298 12.2298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.1897 0.1897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5427 ( 13937 PWs) bands (ev): -39.6724 -39.6724 -39.6689 -39.6689 -39.6655 -39.6655 -39.6654 -39.6654 -39.6637 -39.6637 -39.6637 -39.6637 -39.3745 -39.3745 -39.3744 -39.3744 -39.3564 -39.3564 -39.3564 -39.3564 -18.6385 -18.6385 -18.6353 -18.6353 -18.6342 -18.6342 -18.6295 -18.6295 -18.6174 -18.6174 -18.6047 -18.6047 -18.3774 -18.3774 -18.3744 -18.3744 -18.3466 -18.3466 -18.3400 -18.3400 -18.1689 -18.1689 -18.1673 -18.1673 -18.1301 -18.1301 -18.1276 -18.1276 -18.1243 -18.1243 -18.1168 -18.1168 -18.1089 -18.1089 -18.0929 -18.0929 -18.0811 -18.0811 -18.0789 -18.0789 -18.0756 -18.0756 -18.0657 -18.0657 -17.8776 -17.8776 -17.8765 -17.8765 -17.8532 -17.8532 -17.8509 -17.8509 -17.8365 -17.8365 -17.8348 -17.8348 -17.7806 -17.7806 -17.7802 -17.7802 -4.1933 -4.1933 -4.1924 -4.1924 -4.1911 -4.1911 -4.1906 -4.1906 -4.1898 -4.1898 -4.1876 -4.1876 -4.1819 -4.1819 -4.1808 -4.1808 -4.1790 -4.1790 -4.1783 -4.1783 -4.1763 -4.1763 -4.1758 -4.1758 -3.7430 -3.7430 -3.7420 -3.7420 -3.7411 -3.7411 -3.7400 -3.7400 -3.7389 -3.7389 -3.7370 -3.7370 -3.7281 -3.7281 -3.7260 -3.7260 -3.7239 -3.7239 -3.7227 -3.7227 -3.7195 -3.7195 -3.7180 -3.7180 -3.7145 -3.7145 -3.7131 -3.7131 -3.7119 -3.7119 -3.7109 -3.7109 -3.7095 -3.7095 -3.7078 -3.7078 3.1507 3.1507 3.6136 3.6136 3.8095 3.8095 3.8919 3.8919 4.1766 4.1766 4.2240 4.2240 6.8988 6.8988 7.1318 7.1318 7.3503 7.3503 7.4256 7.4256 7.8024 7.8024 8.1573 8.1573 8.6683 8.6683 8.8701 8.8701 9.0411 9.0411 9.1889 9.1889 9.2512 9.2512 9.3062 9.3062 9.3202 9.3202 9.5201 9.5201 9.5500 9.5500 9.7116 9.7116 9.7181 9.7181 9.8092 9.8092 10.0188 10.0188 10.0727 10.0727 10.3204 10.3204 10.4560 10.4560 10.6356 10.6356 10.6832 10.6832 10.9484 10.9484 11.0195 11.0195 11.1370 11.1370 11.2261 11.2261 11.2362 11.2362 11.3288 11.3288 11.5001 11.5001 11.5534 11.5534 11.7483 11.7483 12.0240 12.0240 12.0471 12.0471 12.0828 12.0828 12.1912 12.1916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.8676 ev ! total energy = -2005.55830659 Ry Harris-Foulkes estimate = -2005.55830659 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -963.84139718 Ry hartree contribution = 595.76810996 Ry xc contribution = -435.94663337 Ry ewald contribution = -1201.53773374 Ry smearing contrib. (-TS) = -0.00065226 Ry convergence has been achieved in 16 iterations Writing output data file Sc5Ga3.save init_run : 6.93s CPU 7.26s WALL ( 1 calls) electrons : 344.29s CPU 350.48s WALL ( 1 calls) Called by init_run: wfcinit : 6.20s CPU 6.42s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 306.20s CPU 309.33s WALL ( 17 calls) sum_band : 34.09s CPU 35.81s WALL ( 17 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.14s CPU 0.15s WALL ( 17 calls) newd : 3.79s CPU 5.15s WALL ( 17 calls) mix_rho : 0.14s CPU 0.14s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 420 calls) cegterg : 297.59s CPU 300.52s WALL ( 204 calls) Called by sum_band: sum_band:bec : 4.49s CPU 4.50s WALL ( 204 calls) addusdens : 1.57s CPU 2.91s WALL ( 17 calls) Called by *egterg: h_psi : 141.62s CPU 143.37s WALL ( 1185 calls) s_psi : 27.98s CPU 27.94s WALL ( 1185 calls) g_psi : 0.25s CPU 0.19s WALL ( 969 calls) cdiaghg : 101.32s CPU 101.64s WALL ( 1161 calls) cegterg:over : 13.05s CPU 13.00s WALL ( 969 calls) cegterg:upda : 9.30s CPU 9.35s WALL ( 969 calls) cegterg:last : 3.45s CPU 3.46s WALL ( 204 calls) cdiaghg:chol : 5.64s CPU 5.73s WALL ( 1161 calls) cdiaghg:inve : 4.61s CPU 4.65s WALL ( 1161 calls) cdiaghg:para : 9.06s CPU 9.10s WALL ( 2322 calls) Called by h_psi: h_psi:vloc : 105.08s CPU 106.80s WALL ( 1185 calls) h_psi:vnl : 36.24s CPU 36.27s WALL ( 1185 calls) add_vuspsi : 19.40s CPU 19.50s WALL ( 1185 calls) General routines calbec : 22.96s CPU 22.88s WALL ( 1389 calls) fft : 0.45s CPU 0.45s WALL ( 521 calls) ffts : 0.06s CPU 0.06s WALL ( 136 calls) fftw : 119.85s CPU 121.76s WALL ( 588476 calls) interpolate : 0.18s CPU 0.18s WALL ( 136 calls) Parallel routines fft_scatter : 71.23s CPU 72.85s WALL ( 589133 calls) PWSCF : 5m59.96s CPU 6m 8.37s WALL This run was terminated on: 21:33:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=