Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:58:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 65 18 2787 2082 308 Max 81 66 19 2789 2094 313 Sum 2857 2347 661 100373 75121 11113 bravais-lattice index = 14 lattice parameter (alat) = 11.2912 a.u. unit-cell volume = 1017.9036 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 11.291212 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 100373 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 75121 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 530, 98) NL pseudopotentials 0.71 Mb ( 265, 176) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2788) G-vector shells 0.00 Mb ( 632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 530, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.53 Mb ( 176, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 81.99091, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 69.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 12.5 secs total energy = -610.60097458 Ry Harris-Foulkes estimate = -612.26300770 Ry estimated scf accuracy < 2.49352467 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 3.5 total cpu time spent up to now is 20.6 secs total energy = -611.17175914 Ry Harris-Foulkes estimate = -611.90999110 Ry estimated scf accuracy < 1.38920084 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 3.2 total cpu time spent up to now is 28.0 secs total energy = -611.47942374 Ry Harris-Foulkes estimate = -611.50893655 Ry estimated scf accuracy < 0.05825455 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-05, avg # of iterations = 6.1 total cpu time spent up to now is 37.8 secs total energy = -611.49389843 Ry Harris-Foulkes estimate = -611.49656201 Ry estimated scf accuracy < 0.00716263 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-06, avg # of iterations = 2.8 total cpu time spent up to now is 44.5 secs total energy = -611.49500504 Ry Harris-Foulkes estimate = -611.49501933 Ry estimated scf accuracy < 0.00004594 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-08, avg # of iterations = 3.7 total cpu time spent up to now is 53.2 secs total energy = -611.49503360 Ry Harris-Foulkes estimate = -611.49503328 Ry estimated scf accuracy < 0.00000569 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 59.9 secs total energy = -611.49503493 Ry Harris-Foulkes estimate = -611.49503492 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 66.5 secs total energy = -611.49503500 Ry Harris-Foulkes estimate = -611.49503501 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 2.1 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9409 PWs) bands (ev): -46.7286 -46.7286 -20.0337 -20.0337 -19.4226 -19.4226 -19.3952 -19.3952 -19.3952 -19.3952 -19.1955 -19.1955 -19.1955 -19.1955 -18.6529 -18.6529 -18.5646 -18.5646 -18.4968 -18.4968 -18.4968 -18.4968 -18.4636 -18.4636 -10.6357 -10.6357 -10.6357 -10.6357 -10.2187 -10.2187 -10.1744 -10.1744 -10.1744 -10.1744 -7.3649 -7.3649 -7.3545 -7.3545 -7.3545 -7.3545 -7.2536 -7.2536 -7.2405 -7.2405 -7.2405 -7.2405 -4.3457 -4.3457 -2.1885 -2.1885 -2.1737 -2.1737 -2.1737 -2.1737 -1.0075 -1.0075 -1.0075 -1.0075 -0.9774 -0.9774 -0.2097 -0.2097 -0.2097 -0.2097 -0.1804 -0.1804 -0.0925 -0.0925 -0.0925 -0.0925 -0.0695 -0.0695 -0.0069 -0.0069 -0.0069 -0.0069 0.3558 0.3558 0.3882 0.3882 0.3882 0.3882 6.6400 6.6400 10.8045 10.8045 10.8150 10.8150 10.8589 10.8589 10.8589 10.8589 12.1906 12.1906 12.1906 12.1906 12.7941 12.7941 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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 9462 PWs) bands (ev): -46.7287 -46.7287 -20.0105 -20.0105 -19.4127 -19.4127 -19.3895 -19.3895 -19.3796 -19.3796 -19.2177 -19.2177 -19.2159 -19.2159 -18.6577 -18.6577 -18.5682 -18.5682 -18.5058 -18.5058 -18.4932 -18.4932 -18.4770 -18.4770 -10.6352 -10.6352 -10.6352 -10.6352 -10.2172 -10.2172 -10.1753 -10.1753 -10.1739 -10.1739 -7.3426 -7.3426 -7.3344 -7.3344 -7.3107 -7.3107 -7.2511 -7.2511 -7.2413 -7.2413 -7.2135 -7.2135 -4.2646 -4.2646 -2.2730 -2.2730 -2.1280 -2.1280 -2.1185 -2.1185 -1.0545 -1.0545 -0.9793 -0.9793 -0.9563 -0.9563 -0.2788 -0.2788 -0.2635 -0.2635 -0.2262 -0.2262 -0.1684 -0.1684 -0.1565 -0.1565 -0.1564 -0.1564 -0.0445 -0.0445 -0.0132 -0.0132 0.3034 0.3034 0.3335 0.3335 0.3478 0.3478 7.0512 7.0512 10.3453 10.3453 11.1180 11.1180 11.1467 11.1467 11.1974 11.1974 12.2901 12.2901 12.2908 12.2908 12.5052 12.5052 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 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 9417 PWs) bands (ev): -46.7286 -46.7286 -19.9696 -19.9696 -19.4099 -19.4099 -19.3571 -19.3571 -19.3400 -19.3400 -19.2671 -19.2671 -19.2628 -19.2628 -18.6710 -18.6710 -18.5608 -18.5608 -18.5146 -18.5146 -18.5115 -18.5115 -18.4873 -18.4873 -10.6345 -10.6345 -10.6344 -10.6344 -10.2147 -10.2147 -10.1768 -10.1768 -10.1733 -10.1733 -7.2986 -7.2986 -7.2902 -7.2902 -7.2631 -7.2631 -7.2541 -7.2541 -7.2202 -7.2202 -7.1777 -7.1777 -4.1166 -4.1166 -2.4369 -2.4369 -2.0270 -2.0270 -2.0172 -2.0172 -1.1283 -1.1283 -0.9187 -0.9187 -0.8946 -0.8946 -0.5405 -0.5405 -0.4147 -0.4147 -0.4001 -0.4001 -0.2615 -0.2615 -0.2576 -0.2576 -0.1087 -0.1087 -0.0832 -0.0832 -0.0493 -0.0493 0.2404 0.2404 0.2735 0.2735 0.2796 0.2796 7.9876 7.9876 9.5318 9.5318 11.3308 11.3308 11.7851 11.7851 11.8065 11.8065 12.3005 12.3005 12.3081 12.3082 12.7805 12.7805 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 9462 PWs) bands (ev): -46.7287 -46.7287 -20.0105 -20.0105 -19.4127 -19.4127 -19.3895 -19.3895 -19.3796 -19.3796 -19.2177 -19.2177 -19.2159 -19.2159 -18.6577 -18.6577 -18.5682 -18.5682 -18.5058 -18.5058 -18.4932 -18.4932 -18.4770 -18.4770 -10.6352 -10.6352 -10.6352 -10.6352 -10.2172 -10.2172 -10.1753 -10.1753 -10.1739 -10.1739 -7.3426 -7.3426 -7.3344 -7.3344 -7.3107 -7.3107 -7.2511 -7.2511 -7.2413 -7.2413 -7.2135 -7.2135 -4.2646 -4.2646 -2.2730 -2.2730 -2.1280 -2.1280 -2.1185 -2.1185 -1.0545 -1.0545 -0.9793 -0.9793 -0.9563 -0.9563 -0.2788 -0.2788 -0.2635 -0.2635 -0.2262 -0.2262 -0.1684 -0.1684 -0.1565 -0.1565 -0.1564 -0.1564 -0.0445 -0.0445 -0.0132 -0.0132 0.3034 0.3034 0.3335 0.3335 0.3478 0.3478 7.0512 7.0512 10.3453 10.3453 11.1180 11.1180 11.1467 11.1467 11.1974 11.1974 12.2901 12.2901 12.2908 12.2908 12.5052 12.5052 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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 9437 PWs) bands (ev): -46.7287 -46.7287 -19.9975 -19.9975 -19.4182 -19.4182 -19.3981 -19.3981 -19.3575 -19.3575 -19.2614 -19.2614 -19.1943 -19.1943 -18.6556 -18.6556 -18.5715 -18.5715 -18.5032 -18.5032 -18.4967 -18.4967 -18.4783 -18.4783 -10.6361 -10.6361 -10.6344 -10.6344 -10.2166 -10.2166 -10.1768 -10.1768 -10.1735 -10.1735 -7.3430 -7.3430 -7.3351 -7.3351 -7.2851 -7.2851 -7.2413 -7.2413 -7.2276 -7.2276 -7.2226 -7.2226 -4.2428 -4.2428 -2.1797 -2.1797 -2.1626 -2.1626 -2.1587 -2.1587 -1.1056 -1.1056 -0.9526 -0.9526 -0.9311 -0.9311 -0.2887 -0.2887 -0.2543 -0.2543 -0.2536 -0.2536 -0.2244 -0.2244 -0.1894 -0.1894 -0.0928 -0.0928 -0.0856 -0.0856 -0.0508 -0.0508 0.2576 0.2576 0.2815 0.2815 0.3760 0.3760 7.1815 7.1815 10.4315 10.4315 11.0982 11.0982 11.1283 11.1283 11.2877 11.2877 12.1750 12.1750 12.3172 12.3172 12.5325 12.5325 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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 9429 PWs) bands (ev): -46.7286 -46.7286 -19.9504 -19.9504 -19.4199 -19.4199 -19.3913 -19.3913 -19.3298 -19.3298 -19.3098 -19.3098 -19.2145 -19.2145 -18.6640 -18.6640 -18.5716 -18.5716 -18.5238 -18.5238 -18.4993 -18.4993 -18.4780 -18.4780 -10.6363 -10.6363 -10.6335 -10.6335 -10.2145 -10.2145 -10.1790 -10.1790 -10.1733 -10.1733 -7.3135 -7.3135 -7.2993 -7.2993 -7.2504 -7.2504 -7.2230 -7.2230 -7.2141 -7.2141 -7.1886 -7.1886 -4.1258 -4.1258 -2.3041 -2.3041 -2.1001 -2.1001 -2.0399 -2.0399 -1.1702 -1.1702 -0.9263 -0.9263 -0.8773 -0.8773 -0.4755 -0.4755 -0.3946 -0.3946 -0.3829 -0.3829 -0.2823 -0.2823 -0.2227 -0.2227 -0.1337 -0.1337 -0.1148 -0.1148 -0.0858 -0.0858 0.1774 0.1774 0.2035 0.2035 0.3305 0.3305 7.9327 7.9327 9.9952 9.9952 11.0592 11.0592 11.5153 11.5153 11.5327 11.5327 12.3042 12.3042 12.6006 12.6006 12.7865 12.7865 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 9427 PWs) bands (ev): -46.7286 -46.7286 -19.9341 -19.9341 -19.4325 -19.4325 -19.3590 -19.3590 -19.3497 -19.3497 -19.2712 -19.2712 -19.2624 -19.2624 -18.6712 -18.6712 -18.5627 -18.5627 -18.5372 -18.5372 -18.5008 -18.5008 -18.4795 -18.4795 -10.6355 -10.6355 -10.6338 -10.6338 -10.2137 -10.2137 -10.1785 -10.1785 -10.1741 -10.1741 -7.2849 -7.2849 -7.2817 -7.2817 -7.2517 -7.2517 -7.2375 -7.2375 -7.1941 -7.1941 -7.1752 -7.1752 -4.0719 -4.0719 -2.3705 -2.3705 -2.0515 -2.0515 -2.0102 -2.0102 -1.1240 -1.1240 -1.0082 -1.0082 -0.8720 -0.8720 -0.5161 -0.5161 -0.4376 -0.4376 -0.4193 -0.4193 -0.3009 -0.3009 -0.2723 -0.2723 -0.1832 -0.1832 -0.1034 -0.1034 -0.0868 -0.0868 0.1676 0.1676 0.2186 0.2186 0.2674 0.2674 8.4388 8.4388 9.5633 9.5633 10.8597 10.8597 11.5952 11.5952 12.0009 12.0009 12.4296 12.4296 12.5838 12.5838 13.2122 13.2124 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 9429 PWs) bands (ev): -46.7286 -46.7286 -19.9750 -19.9750 -19.4198 -19.4198 -19.3787 -19.3787 -19.3454 -19.3454 -19.2664 -19.2664 -19.2310 -19.2310 -18.6632 -18.6632 -18.5704 -18.5704 -18.5108 -18.5108 -18.4959 -18.4959 -18.4886 -18.4886 -10.6349 -10.6349 -10.6348 -10.6348 -10.2153 -10.2153 -10.1764 -10.1764 -10.1743 -10.1743 -7.3194 -7.3194 -7.3009 -7.3009 -7.2634 -7.2634 -7.2562 -7.2562 -7.2107 -7.2107 -7.2022 -7.2022 -4.1646 -4.1646 -2.3132 -2.3132 -2.1406 -2.1406 -2.0290 -2.0290 -1.1061 -1.1061 -0.9531 -0.9531 -0.9281 -0.9281 -0.4441 -0.4441 -0.3233 -0.3233 -0.3053 -0.3053 -0.2746 -0.2746 -0.1761 -0.1761 -0.1402 -0.1402 -0.1334 -0.1334 -0.0471 -0.0471 0.2347 0.2347 0.2704 0.2704 0.3028 0.3028 7.6361 7.6361 10.1103 10.1103 10.9319 10.9319 11.4498 11.4498 11.6656 11.6656 12.1976 12.1976 12.5904 12.5904 12.6432 12.6432 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 9417 PWs) bands (ev): -46.7286 -46.7286 -19.9696 -19.9696 -19.4099 -19.4099 -19.3571 -19.3571 -19.3400 -19.3400 -19.2671 -19.2671 -19.2628 -19.2628 -18.6710 -18.6710 -18.5608 -18.5608 -18.5146 -18.5146 -18.5115 -18.5115 -18.4873 -18.4873 -10.6345 -10.6345 -10.6344 -10.6344 -10.2147 -10.2147 -10.1768 -10.1768 -10.1733 -10.1733 -7.2986 -7.2986 -7.2902 -7.2902 -7.2631 -7.2631 -7.2541 -7.2541 -7.2202 -7.2202 -7.1777 -7.1777 -4.1166 -4.1166 -2.4369 -2.4369 -2.0270 -2.0270 -2.0172 -2.0172 -1.1283 -1.1283 -0.9187 -0.9187 -0.8946 -0.8946 -0.5405 -0.5405 -0.4147 -0.4147 -0.4001 -0.4001 -0.2615 -0.2615 -0.2576 -0.2576 -0.1087 -0.1087 -0.0832 -0.0832 -0.0493 -0.0493 0.2404 0.2404 0.2735 0.2735 0.2796 0.2796 7.9876 7.9876 9.5318 9.5318 11.3308 11.3308 11.7851 11.7851 11.8065 11.8065 12.3005 12.3005 12.3081 12.3082 12.7805 12.7805 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 9429 PWs) bands (ev): -46.7286 -46.7286 -19.9504 -19.9504 -19.4199 -19.4199 -19.3913 -19.3913 -19.3298 -19.3298 -19.3098 -19.3098 -19.2145 -19.2145 -18.6640 -18.6640 -18.5716 -18.5716 -18.5238 -18.5238 -18.4993 -18.4993 -18.4780 -18.4780 -10.6363 -10.6363 -10.6335 -10.6335 -10.2145 -10.2145 -10.1790 -10.1790 -10.1733 -10.1733 -7.3135 -7.3135 -7.2993 -7.2993 -7.2504 -7.2504 -7.2230 -7.2230 -7.2141 -7.2141 -7.1886 -7.1886 -4.1258 -4.1258 -2.3041 -2.3041 -2.1001 -2.1001 -2.0399 -2.0399 -1.1702 -1.1702 -0.9263 -0.9263 -0.8773 -0.8773 -0.4755 -0.4755 -0.3946 -0.3946 -0.3829 -0.3829 -0.2823 -0.2823 -0.2227 -0.2227 -0.1337 -0.1337 -0.1148 -0.1148 -0.0858 -0.0858 0.1774 0.1774 0.2035 0.2035 0.3305 0.3305 7.9327 7.9327 9.9952 9.9952 11.0592 11.0592 11.5153 11.5153 11.5327 11.5327 12.3042 12.3042 12.6006 12.6006 12.7866 12.7866 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 9429 PWs) bands (ev): -46.7286 -46.7286 -19.8947 -19.8947 -19.4409 -19.4409 -19.4188 -19.4188 -19.4027 -19.4027 -19.2697 -19.2697 -19.1923 -19.1923 -18.6639 -18.6639 -18.5826 -18.5826 -18.5420 -18.5420 -18.4964 -18.4964 -18.4575 -18.4575 -10.6386 -10.6386 -10.6322 -10.6322 -10.2134 -10.2134 -10.1841 -10.1841 -10.1721 -10.1721 -7.3118 -7.3118 -7.3034 -7.3034 -7.2264 -7.2264 -7.2010 -7.2010 -7.1934 -7.1934 -7.1632 -7.1632 -4.0869 -4.0869 -2.1412 -2.1412 -2.1347 -2.1347 -2.0675 -2.0675 -1.2824 -1.2824 -0.8290 -0.8290 -0.8079 -0.8079 -0.5610 -0.5610 -0.5434 -0.5434 -0.3431 -0.3431 -0.3285 -0.3285 -0.3084 -0.3084 -0.1544 -0.1544 -0.1193 -0.1193 -0.0949 -0.0949 0.0680 0.0680 0.0920 0.0920 0.3697 0.3697 8.3432 8.3432 10.0946 10.0946 10.8709 10.8709 11.5813 11.5813 11.6108 11.6108 11.9472 11.9472 12.6755 12.6755 13.1792 13.1793 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 9416 PWs) bands (ev): -46.7286 -46.7286 -19.8816 -19.8816 -19.4703 -19.4703 -19.4024 -19.4024 -19.3881 -19.3881 -19.2586 -19.2586 -19.2132 -19.2132 -18.6710 -18.6710 -18.5778 -18.5778 -18.5484 -18.5484 -18.4953 -18.4953 -18.4596 -18.4596 -10.6381 -10.6381 -10.6324 -10.6324 -10.2129 -10.2129 -10.1836 -10.1836 -10.1728 -10.1728 -7.2973 -7.2973 -7.2835 -7.2835 -7.2296 -7.2296 -7.2090 -7.2090 -7.1938 -7.1938 -7.1468 -7.1468 -4.0533 -4.0533 -2.2061 -2.2061 -2.0860 -2.0860 -2.0484 -2.0484 -1.2484 -1.2484 -0.9384 -0.9384 -0.8105 -0.8105 -0.5719 -0.5719 -0.4495 -0.4495 -0.3859 -0.3859 -0.3600 -0.3600 -0.3396 -0.3396 -0.2052 -0.2052 -0.1360 -0.1360 -0.0831 -0.0831 0.0654 0.0654 0.1033 0.1033 0.3271 0.3271 8.7119 8.7119 10.1272 10.1272 10.2772 10.2772 11.3788 11.3788 11.7965 11.7965 12.6786 12.6786 12.8382 12.8383 13.1470 13.1473 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 9427 PWs) bands (ev): -46.7286 -46.7286 -19.9341 -19.9341 -19.4325 -19.4325 -19.3590 -19.3590 -19.3497 -19.3497 -19.2712 -19.2712 -19.2624 -19.2624 -18.6712 -18.6712 -18.5627 -18.5627 -18.5372 -18.5372 -18.5008 -18.5008 -18.4795 -18.4795 -10.6355 -10.6355 -10.6338 -10.6338 -10.2137 -10.2137 -10.1785 -10.1785 -10.1741 -10.1741 -7.2849 -7.2849 -7.2817 -7.2817 -7.2517 -7.2517 -7.2375 -7.2375 -7.1941 -7.1941 -7.1752 -7.1752 -4.0719 -4.0719 -2.3705 -2.3705 -2.0515 -2.0515 -2.0102 -2.0102 -1.1240 -1.1240 -1.0082 -1.0082 -0.8720 -0.8720 -0.5161 -0.5161 -0.4376 -0.4376 -0.4193 -0.4193 -0.3009 -0.3009 -0.2723 -0.2723 -0.1832 -0.1832 -0.1034 -0.1034 -0.0868 -0.0868 0.1676 0.1676 0.2186 0.2186 0.2674 0.2674 8.4388 8.4388 9.5633 9.5633 10.8597 10.8597 11.5952 11.5952 12.0009 12.0009 12.4296 12.4296 12.5838 12.5838 13.2122 13.2124 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 9429 PWs) bands (ev): -46.7286 -46.7286 -19.9504 -19.9504 -19.4199 -19.4199 -19.3913 -19.3913 -19.3298 -19.3298 -19.3098 -19.3098 -19.2145 -19.2145 -18.6640 -18.6640 -18.5716 -18.5716 -18.5238 -18.5238 -18.4993 -18.4993 -18.4780 -18.4780 -10.6363 -10.6363 -10.6335 -10.6335 -10.2145 -10.2145 -10.1790 -10.1790 -10.1733 -10.1733 -7.3135 -7.3135 -7.2993 -7.2993 -7.2504 -7.2504 -7.2230 -7.2230 -7.2141 -7.2141 -7.1886 -7.1886 -4.1258 -4.1258 -2.3041 -2.3041 -2.1001 -2.1001 -2.0399 -2.0399 -1.1702 -1.1702 -0.9263 -0.9263 -0.8773 -0.8773 -0.4755 -0.4755 -0.3946 -0.3946 -0.3829 -0.3829 -0.2823 -0.2823 -0.2227 -0.2227 -0.1337 -0.1337 -0.1148 -0.1148 -0.0858 -0.0858 0.1774 0.1774 0.2035 0.2035 0.3305 0.3305 7.9327 7.9327 9.9952 9.9952 11.0592 11.0592 11.5153 11.5153 11.5327 11.5327 12.3042 12.3043 12.6006 12.6006 12.7866 12.7867 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 9429 PWs) bands (ev): -46.7286 -46.7286 -19.9750 -19.9750 -19.4198 -19.4198 -19.3787 -19.3787 -19.3454 -19.3454 -19.2664 -19.2664 -19.2310 -19.2310 -18.6632 -18.6632 -18.5704 -18.5704 -18.5108 -18.5108 -18.4959 -18.4959 -18.4886 -18.4886 -10.6349 -10.6349 -10.6348 -10.6348 -10.2153 -10.2153 -10.1764 -10.1764 -10.1743 -10.1743 -7.3194 -7.3194 -7.3009 -7.3009 -7.2634 -7.2634 -7.2562 -7.2562 -7.2107 -7.2107 -7.2022 -7.2022 -4.1646 -4.1646 -2.3132 -2.3132 -2.1406 -2.1406 -2.0290 -2.0290 -1.1061 -1.1061 -0.9531 -0.9531 -0.9281 -0.9281 -0.4441 -0.4441 -0.3233 -0.3233 -0.3053 -0.3053 -0.2746 -0.2746 -0.1761 -0.1761 -0.1402 -0.1402 -0.1334 -0.1334 -0.0471 -0.0471 0.2347 0.2347 0.2704 0.2704 0.3028 0.3028 7.6361 7.6361 10.1103 10.1103 10.9319 10.9319 11.4498 11.4498 11.6656 11.6656 12.1976 12.1976 12.5904 12.5904 12.6432 12.6432 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 9410 PWs) bands (ev): -46.7286 -46.7286 -19.9036 -19.9036 -19.4388 -19.4388 -19.4272 -19.4272 -19.3331 -19.3331 -19.2850 -19.2850 -19.2253 -19.2253 -18.6706 -18.6706 -18.5739 -18.5739 -18.5436 -18.5436 -18.4910 -18.4910 -18.4720 -18.4720 -10.6370 -10.6370 -10.6330 -10.6330 -10.2132 -10.2132 -10.1813 -10.1813 -10.1736 -10.1736 -7.2945 -7.2945 -7.2691 -7.2691 -7.2517 -7.2517 -7.2157 -7.2157 -7.1939 -7.1939 -7.1603 -7.1603 -4.0606 -4.0606 -2.2469 -2.2469 -2.1049 -2.1049 -2.0316 -2.0316 -1.1732 -1.1732 -1.0270 -1.0270 -0.8188 -0.8188 -0.5010 -0.5010 -0.4528 -0.4528 -0.3908 -0.3908 -0.3472 -0.3472 -0.2813 -0.2813 -0.2267 -0.2267 -0.1339 -0.1339 -0.0871 -0.0871 0.0757 0.0757 0.1986 0.1986 0.2788 0.2788 8.5671 8.5671 9.9934 9.9934 10.7244 10.7244 10.8512 10.8512 12.2508 12.2508 12.5821 12.5821 12.9457 12.9457 12.9671 12.9671 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 9427 PWs) bands (ev): -46.7286 -46.7286 -19.9341 -19.9341 -19.4325 -19.4325 -19.3590 -19.3590 -19.3497 -19.3497 -19.2712 -19.2712 -19.2624 -19.2624 -18.6712 -18.6712 -18.5627 -18.5627 -18.5372 -18.5372 -18.5008 -18.5008 -18.4795 -18.4795 -10.6355 -10.6355 -10.6338 -10.6338 -10.2137 -10.2137 -10.1785 -10.1785 -10.1741 -10.1741 -7.2849 -7.2849 -7.2817 -7.2817 -7.2517 -7.2517 -7.2375 -7.2375 -7.1941 -7.1941 -7.1752 -7.1752 -4.0719 -4.0719 -2.3705 -2.3705 -2.0515 -2.0515 -2.0102 -2.0102 -1.1240 -1.1240 -1.0082 -1.0082 -0.8720 -0.8720 -0.5161 -0.5161 -0.4376 -0.4376 -0.4193 -0.4193 -0.3009 -0.3009 -0.2723 -0.2723 -0.1832 -0.1832 -0.1034 -0.1034 -0.0868 -0.0868 0.1676 0.1676 0.2186 0.2186 0.2674 0.2674 8.4388 8.4388 9.5633 9.5633 10.8597 10.8597 11.5952 11.5952 12.0009 12.0009 12.4296 12.4296 12.5838 12.5838 13.2121 13.2121 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 9410 PWs) bands (ev): -46.7286 -46.7286 -19.9036 -19.9036 -19.4388 -19.4388 -19.4272 -19.4272 -19.3331 -19.3331 -19.2850 -19.2850 -19.2253 -19.2253 -18.6706 -18.6706 -18.5739 -18.5739 -18.5436 -18.5436 -18.4910 -18.4910 -18.4720 -18.4720 -10.6370 -10.6370 -10.6330 -10.6330 -10.2132 -10.2132 -10.1813 -10.1813 -10.1736 -10.1736 -7.2945 -7.2945 -7.2691 -7.2691 -7.2517 -7.2517 -7.2157 -7.2157 -7.1939 -7.1939 -7.1603 -7.1603 -4.0606 -4.0606 -2.2469 -2.2469 -2.1049 -2.1049 -2.0316 -2.0316 -1.1732 -1.1732 -1.0270 -1.0270 -0.8188 -0.8188 -0.5010 -0.5010 -0.4528 -0.4528 -0.3908 -0.3908 -0.3472 -0.3472 -0.2813 -0.2813 -0.2267 -0.2267 -0.1339 -0.1339 -0.0871 -0.0871 0.0757 0.0757 0.1986 0.1986 0.2788 0.2788 8.5671 8.5671 9.9934 9.9934 10.7244 10.7244 10.8512 10.8512 12.2508 12.2508 12.5821 12.5821 12.9457 12.9457 12.9670 12.9671 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 9416 PWs) bands (ev): -46.7286 -46.7286 -19.8816 -19.8816 -19.4703 -19.4703 -19.4024 -19.4024 -19.3881 -19.3881 -19.2586 -19.2586 -19.2132 -19.2132 -18.6710 -18.6710 -18.5778 -18.5778 -18.5484 -18.5484 -18.4953 -18.4953 -18.4596 -18.4596 -10.6381 -10.6381 -10.6324 -10.6324 -10.2129 -10.2129 -10.1836 -10.1836 -10.1728 -10.1728 -7.2973 -7.2973 -7.2835 -7.2835 -7.2296 -7.2296 -7.2090 -7.2090 -7.1938 -7.1938 -7.1468 -7.1468 -4.0533 -4.0533 -2.2061 -2.2061 -2.0860 -2.0860 -2.0484 -2.0484 -1.2484 -1.2484 -0.9384 -0.9384 -0.8105 -0.8105 -0.5719 -0.5719 -0.4495 -0.4495 -0.3859 -0.3859 -0.3600 -0.3600 -0.3396 -0.3396 -0.2052 -0.2052 -0.1360 -0.1360 -0.0831 -0.0831 0.0654 0.0654 0.1033 0.1033 0.3271 0.3271 8.7119 8.7119 10.1272 10.1272 10.2772 10.2772 11.3788 11.3788 11.7965 11.7965 12.6786 12.6786 12.8382 12.8382 13.1470 13.1472 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 0.0000 0.0000 0.0000 0.0000 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 5.7402 ev ! total energy = -611.49503501 Ry Harris-Foulkes estimate = -611.49503501 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -414.65979190 Ry hartree contribution = 254.04386462 Ry xc contribution = -134.76921069 Ry ewald contribution = -316.10989703 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaGaH8xNF3x2.save init_run : 2.58s CPU 2.72s WALL ( 1 calls) electrons : 67.62s CPU 68.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.15s CPU 2.22s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 58.47s CPU 59.11s WALL ( 9 calls) sum_band : 8.54s CPU 8.61s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 0.50s CPU 0.54s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 361 calls) cegterg : 57.11s CPU 57.63s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.45s WALL ( 171 calls) addusdens : 0.44s CPU 0.44s WALL ( 9 calls) Called by *egterg: h_psi : 38.14s CPU 38.48s WALL ( 743 calls) s_psi : 2.24s CPU 2.18s WALL ( 743 calls) g_psi : 0.08s CPU 0.09s WALL ( 553 calls) cdiaghg : 10.97s CPU 11.16s WALL ( 724 calls) cegterg:over : 2.70s CPU 2.71s WALL ( 553 calls) cegterg:upda : 2.04s CPU 2.04s WALL ( 553 calls) cegterg:last : 0.78s CPU 0.79s WALL ( 171 calls) cdiaghg:chol : 0.60s CPU 0.67s WALL ( 724 calls) cdiaghg:inve : 0.43s CPU 0.49s WALL ( 724 calls) cdiaghg:para : 0.92s CPU 0.89s WALL ( 1448 calls) Called by h_psi: h_psi:vloc : 33.88s CPU 34.24s WALL ( 743 calls) h_psi:vnl : 4.12s CPU 4.09s WALL ( 743 calls) add_vuspsi : 1.89s CPU 1.94s WALL ( 743 calls) General routines calbec : 2.95s CPU 2.90s WALL ( 914 calls) fft : 0.11s CPU 0.13s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 37.83s CPU 38.19s WALL ( 217216 calls) interpolate : 0.06s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 12.15s CPU 12.45s WALL ( 217586 calls) PWSCF : 1m14.68s CPU 1m17.14s WALL This run was terminated on: 17:59:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=