Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 6:48 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 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 20 6 5154 820 134 Max 71 21 7 5160 847 141 Sum 2521 749 221 185679 30121 4949 bravais-lattice index = 14 lattice parameter (alat) = 6.9952 a.u. unit-cell volume = 669.6648 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 6.995199 celldm(2)= 1.000000 celldm(3)= 1.956398 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.956398 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.511143 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 1.00) V 13.00 50.94150 V( 1.00) 16 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1703811), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1703811), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1703811), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1703811), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1703811), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1703811), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1703811), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1703811), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1703811), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1703811), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 185679 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 30121 G-vectors FFT dimensions: ( 32, 32, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 220, 70) NL pseudopotentials 0.28 Mb ( 110, 164) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5158) G-vector shells 0.02 Mb ( 2436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 220, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 164, 2, 70) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 57.99315, renormalised to 58.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 41.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.5 secs total energy = -563.89359692 Ry Harris-Foulkes estimate = -565.39653435 Ry estimated scf accuracy < 1.75625296 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 6.2 total cpu time spent up to now is 11.8 secs total energy = -560.65295163 Ry Harris-Foulkes estimate = -573.16451666 Ry estimated scf accuracy < 73.03599894 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 6.8 total cpu time spent up to now is 17.3 secs total energy = -565.23992250 Ry Harris-Foulkes estimate = -565.26368541 Ry estimated scf accuracy < 0.11489568 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 3.9 total cpu time spent up to now is 20.2 secs total energy = -565.24271903 Ry Harris-Foulkes estimate = -565.24946649 Ry estimated scf accuracy < 0.02284735 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-05, avg # of iterations = 6.2 total cpu time spent up to now is 24.0 secs total energy = -565.24618522 Ry Harris-Foulkes estimate = -565.24658663 Ry estimated scf accuracy < 0.00179748 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 5.3 total cpu time spent up to now is 27.8 secs total energy = -565.24645835 Ry Harris-Foulkes estimate = -565.24652449 Ry estimated scf accuracy < 0.00013972 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 3.5 total cpu time spent up to now is 31.1 secs total energy = -565.24649491 Ry Harris-Foulkes estimate = -565.24649569 Ry estimated scf accuracy < 0.00000366 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 4.7 total cpu time spent up to now is 34.9 secs total energy = -565.24649603 Ry Harris-Foulkes estimate = -565.24649678 Ry estimated scf accuracy < 0.00000368 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 2.8 total cpu time spent up to now is 37.5 secs total energy = -565.24649642 Ry Harris-Foulkes estimate = -565.24649646 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 4.3 total cpu time spent up to now is 41.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3759 PWs) bands (ev): -49.8693 -49.8693 -49.7148 -49.7148 -47.5357 -47.5357 -47.5132 -47.5132 -24.3581 -24.3581 -24.1137 -24.1137 -23.6119 -23.6119 -23.4225 -23.4225 -23.3223 -23.3223 -23.0996 -23.0996 -21.8779 -21.8779 -21.7921 -21.7921 -14.1979 -14.1979 -14.1953 -14.1953 -14.0326 -14.0326 -14.0040 -14.0040 3.2806 3.2806 4.6816 4.6816 8.6560 8.6560 10.5775 10.5775 11.6368 11.6368 11.7570 11.7570 12.1636 12.1636 12.1906 12.1906 12.4700 12.4700 13.0037 13.0037 13.8063 13.8063 14.0254 14.0254 14.4108 14.4108 15.1190 15.1190 15.2785 15.2785 15.6422 15.6422 16.1224 16.1224 16.1541 16.1541 16.3849 16.3849 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 0.2172 0.2172 0.0000 0.0000 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 0.1704 ( 3770 PWs) bands (ev): -49.8693 -49.8693 -49.7148 -49.7148 -47.5357 -47.5357 -47.5131 -47.5131 -24.3581 -24.3581 -24.1137 -24.1137 -23.6119 -23.6119 -23.4225 -23.4225 -23.3223 -23.3223 -23.0996 -23.0996 -21.8770 -21.8770 -21.7931 -21.7931 -14.1982 -14.1982 -14.1934 -14.1934 -14.0323 -14.0323 -14.0064 -14.0064 3.5741 3.5741 4.2650 4.2650 8.9844 8.9844 10.0178 10.0178 11.7125 11.7125 11.8341 11.8341 12.4072 12.4072 12.4251 12.4251 12.4752 12.4752 13.2315 13.2315 13.5425 13.5425 13.6178 13.6178 13.7789 13.7789 15.3429 15.3429 15.4973 15.4973 15.9071 15.9071 15.9766 15.9766 16.2279 16.2279 16.4901 16.4901 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 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 0.1667-0.0000 ( 3757 PWs) bands (ev): -49.8588 -49.8588 -49.7250 -49.7250 -47.5335 -47.5335 -47.5141 -47.5141 -24.3373 -24.3373 -24.1235 -24.1235 -23.5808 -23.5808 -23.4228 -23.4228 -23.3383 -23.3383 -23.1373 -23.1373 -21.8756 -21.8756 -21.8014 -21.8014 -14.2159 -14.2159 -14.1908 -14.1908 -14.0513 -14.0513 -14.0076 -14.0076 3.6008 3.6008 4.8795 4.8795 8.9444 8.9444 10.6613 10.6613 11.0537 11.0537 11.6099 11.6099 11.7207 11.7207 12.2282 12.2282 12.6713 12.6713 13.1607 13.1607 13.5942 13.5942 13.9357 13.9357 14.3438 14.3438 14.7705 14.7705 14.9036 14.9036 15.3790 15.3790 15.9205 15.9205 15.9915 15.9915 16.4402 16.4403 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 0.9951 0.9951 0.0000 0.0000 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 0.1667 0.1704 ( 3775 PWs) bands (ev): -49.8588 -49.8588 -49.7250 -49.7250 -47.5336 -47.5336 -47.5140 -47.5140 -24.3373 -24.3373 -24.1235 -24.1235 -23.5808 -23.5808 -23.4228 -23.4228 -23.3383 -23.3383 -23.1373 -23.1373 -21.8749 -21.8749 -21.8024 -21.8024 -14.2161 -14.2161 -14.1899 -14.1899 -14.0509 -14.0509 -14.0093 -14.0093 3.8716 3.8716 4.5117 4.5117 9.2307 9.2307 10.0474 10.0474 11.1007 11.1007 11.8441 11.8441 11.9158 11.9158 12.5157 12.5157 12.6638 12.6638 13.0219 13.0219 13.2300 13.2300 13.3159 13.3159 14.7645 14.7645 14.9024 14.9024 15.2368 15.2368 15.6067 15.6067 15.8384 15.8384 16.0699 16.0699 16.3471 16.3472 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 0.0000 0.0000 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 0.3333-0.0000 ( 3766 PWs) bands (ev): -49.8303 -49.8303 -49.7530 -49.7530 -47.5282 -47.5282 -47.5170 -47.5170 -24.2822 -24.2822 -24.1562 -24.1562 -23.4938 -23.4938 -23.4197 -23.4197 -23.3740 -23.3740 -23.2375 -23.2375 -21.8670 -21.8670 -21.8245 -21.8245 -14.2434 -14.2434 -14.2033 -14.2033 -14.0700 -14.0700 -14.0197 -14.0197 4.4399 4.4399 5.3055 5.3055 9.2529 9.2529 9.7070 9.7070 10.4861 10.4861 11.4107 11.4107 11.8051 11.8051 12.5117 12.5117 12.7406 12.7406 13.2194 13.2194 13.2738 13.2738 13.6192 13.6192 13.7731 13.7731 14.6450 14.6450 14.9271 14.9271 15.0764 15.0764 15.5264 15.5264 15.7615 15.7615 16.1178 16.1178 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 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 0.3333 0.1704 ( 3764 PWs) bands (ev): -49.8303 -49.8303 -49.7530 -49.7530 -47.5283 -47.5283 -47.5169 -47.5169 -24.2822 -24.2822 -24.1562 -24.1562 -23.4938 -23.4938 -23.4197 -23.4197 -23.3740 -23.3740 -23.2375 -23.2375 -21.8666 -21.8666 -21.8249 -21.8249 -14.2438 -14.2438 -14.2035 -14.2035 -14.0690 -14.0690 -14.0201 -14.0201 4.6350 4.6350 5.0977 5.0977 9.0437 9.0437 9.6556 9.6556 10.5222 10.5222 11.5633 11.5633 11.9721 11.9721 12.5636 12.5636 12.6471 12.6471 12.8619 12.8619 13.2217 13.2217 13.7394 13.7394 14.3412 14.3412 14.7674 14.7674 14.9876 14.9876 15.2276 15.2276 15.5081 15.5081 15.6338 15.6338 15.8366 15.8366 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 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 3784 PWs) bands (ev): -49.7915 -49.7915 -49.7915 -49.7915 -47.5220 -47.5220 -47.5220 -47.5220 -24.2136 -24.2136 -24.2136 -24.2136 -23.4063 -23.4063 -23.4063 -23.4063 -23.3677 -23.3677 -23.3677 -23.3677 -21.8494 -21.8494 -21.8494 -21.8494 -14.2390 -14.2390 -14.2390 -14.2390 -14.0467 -14.0467 -14.0467 -14.0467 5.2915 5.2915 5.2915 5.2915 8.9116 8.9116 8.9116 8.9116 11.1813 11.1813 11.1813 11.1813 12.0916 12.0916 12.0916 12.0916 12.9530 12.9530 12.9530 12.9530 13.4746 13.4746 13.4746 13.4746 13.9916 13.9916 13.9916 13.9916 15.0712 15.0712 15.0712 15.0712 15.1674 15.1674 15.1674 15.1674 16.7236 16.7236 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 0.7695 0.7695 0.7695 0.7695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1704 ( 3766 PWs) bands (ev): -49.7915 -49.7915 -49.7915 -49.7915 -47.5220 -47.5220 -47.5220 -47.5220 -24.2135 -24.2135 -24.2135 -24.2135 -23.4063 -23.4063 -23.4063 -23.4063 -23.3677 -23.3677 -23.3677 -23.3677 -21.8494 -21.8494 -21.8494 -21.8494 -14.2394 -14.2394 -14.2394 -14.2394 -14.0460 -14.0460 -14.0460 -14.0460 5.3286 5.3286 5.3286 5.3286 8.6958 8.6958 8.6958 8.6958 11.3702 11.3702 11.3702 11.3702 12.1472 12.1472 12.1472 12.1472 12.7255 12.7255 12.7255 12.7255 13.9813 13.9813 13.9813 13.9813 14.1749 14.1749 14.1749 14.1749 14.7575 14.7575 14.7575 14.7575 15.1756 15.1756 15.1756 15.1756 15.9232 15.9232 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 0.8761 0.8761 0.8761 0.8761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3751 PWs) bands (ev): -49.8497 -49.8497 -49.7338 -49.7338 -47.5316 -47.5316 -47.5148 -47.5148 -24.3255 -24.3255 -24.1362 -24.1362 -23.5596 -23.5596 -23.4107 -23.4107 -23.3685 -23.3685 -23.1490 -23.1490 -21.8740 -21.8740 -21.8099 -21.8099 -14.2286 -14.2286 -14.1880 -14.1880 -14.0718 -14.0718 -14.0119 -14.0119 3.8896 3.8896 5.0521 5.0521 9.2286 9.2286 10.7870 10.7870 10.8901 10.8901 11.4595 11.4595 11.5340 11.5340 11.8394 11.8394 12.8074 12.8074 12.8757 12.8757 13.1601 13.1601 13.6253 13.6253 14.4147 14.4147 14.6827 14.6827 15.0077 15.0077 15.1319 15.1319 15.7950 15.7950 16.1983 16.1983 16.3459 16.3459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1704 ( 3756 PWs) bands (ev): -49.8497 -49.8497 -49.7338 -49.7338 -47.5317 -47.5317 -47.5147 -47.5147 -24.3255 -24.3255 -24.1362 -24.1362 -23.5596 -23.5596 -23.4107 -23.4107 -23.3684 -23.3684 -23.1490 -23.1490 -21.8733 -21.8733 -21.8107 -21.8107 -14.2287 -14.2287 -14.1874 -14.1874 -14.0712 -14.0712 -14.0132 -14.0132 4.1386 4.1386 4.7277 4.7277 9.4599 9.4599 10.1502 10.1502 10.9772 10.9772 11.5289 11.5289 11.5718 11.5718 12.4614 12.4614 12.5483 12.5483 12.8033 12.8033 13.1325 13.1325 13.3133 13.3133 14.3817 14.3817 14.9315 14.9315 15.1858 15.1858 15.4310 15.4310 15.8413 15.8413 16.1546 16.1546 16.3347 16.3347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3756 PWs) bands (ev): -49.8248 -49.8248 -49.7579 -49.7579 -47.5269 -47.5269 -47.5171 -47.5171 -24.2891 -24.2891 -24.1749 -24.1749 -23.5186 -23.5186 -23.4284 -23.4284 -23.3619 -23.3619 -23.1957 -23.1957 -21.8674 -21.8674 -21.8305 -21.8305 -14.2554 -14.2554 -14.1925 -14.1925 -14.0976 -14.0976 -14.0233 -14.0233 4.6325 4.6325 5.4044 5.4044 9.5387 9.5387 9.9740 9.9740 10.4294 10.4294 11.3926 11.3926 11.5824 11.5824 11.7437 11.7437 12.6654 12.6654 12.9825 12.9825 13.2570 13.2570 13.4299 13.4299 13.6824 13.6824 14.5129 14.5129 15.0613 15.0613 15.2033 15.2033 15.7282 15.7282 15.7749 15.7749 16.3866 16.3867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1704 ( 3759 PWs) bands (ev): -49.8249 -49.8249 -49.7579 -49.7579 -47.5269 -47.5269 -47.5171 -47.5171 -24.2891 -24.2891 -24.1749 -24.1749 -23.5186 -23.5186 -23.4284 -23.4284 -23.3619 -23.3619 -23.1957 -23.1957 -21.8670 -21.8670 -21.8309 -21.8309 -14.2555 -14.2555 -14.1929 -14.1929 -14.0968 -14.0968 -14.0237 -14.0237 4.8107 4.8107 5.2178 5.2178 9.4023 9.4023 9.6352 9.6352 10.7343 10.7343 11.4011 11.4011 11.6770 11.6770 11.9191 11.9191 12.6634 12.6634 12.8875 12.8875 13.1532 13.1532 13.5282 13.5282 13.9504 13.9504 14.5448 14.5448 14.9908 14.9908 15.3489 15.3489 15.7047 15.7047 15.8502 15.8502 15.9272 15.9272 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 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3760 PWs) bands (ev): -49.7912 -49.7912 -49.7912 -49.7912 -47.5214 -47.5214 -47.5214 -47.5214 -24.2335 -24.2335 -24.2318 -24.2318 -23.4817 -23.4817 -23.4771 -23.4771 -23.2785 -23.2785 -23.2755 -23.2755 -21.8526 -21.8526 -21.8523 -21.8523 -14.2653 -14.2653 -14.2108 -14.2108 -14.0924 -14.0924 -14.0340 -14.0340 5.3627 5.3627 5.3643 5.3643 9.2068 9.2068 9.2732 9.2732 10.9816 10.9816 10.9964 10.9964 11.8639 11.8639 11.9114 11.9114 12.7684 12.7684 12.8127 12.8127 13.3561 13.3561 13.3592 13.3592 13.7993 13.7993 13.8275 13.8275 15.2643 15.2643 15.2788 15.2788 15.4434 15.4434 15.4549 15.4549 16.8413 16.8413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1704 ( 3774 PWs) bands (ev): -49.7912 -49.7912 -49.7912 -49.7912 -47.5214 -47.5214 -47.5214 -47.5214 -24.2335 -24.2335 -24.2318 -24.2318 -23.4817 -23.4817 -23.4771 -23.4771 -23.2785 -23.2785 -23.2754 -23.2754 -21.8527 -21.8527 -21.8524 -21.8524 -14.2656 -14.2656 -14.2114 -14.2114 -14.0919 -14.0919 -14.0338 -14.0338 5.3912 5.3912 5.3927 5.3927 8.9713 8.9713 9.0100 9.0100 11.3024 11.3024 11.3261 11.3261 11.8293 11.8293 11.8616 11.8616 12.7249 12.7249 12.7657 12.7657 13.4590 13.4590 13.4798 13.4798 13.9696 13.9696 13.9737 13.9737 15.0780 15.0780 15.1092 15.1092 15.5023 15.5023 15.5208 15.5208 16.0512 16.0513 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 0.9438 0.9438 0.9255 0.9255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3753 PWs) bands (ev): -49.8102 -49.8102 -49.7716 -49.7716 -47.5236 -47.5236 -47.5179 -47.5179 -24.2931 -24.2931 -24.2218 -24.2218 -23.5366 -23.5366 -23.4963 -23.4963 -23.2668 -23.2668 -23.1644 -23.1644 -21.8661 -21.8661 -21.8450 -21.8450 -14.2722 -14.2722 -14.1980 -14.1980 -14.1230 -14.1230 -14.0399 -14.0399 5.0964 5.0964 5.5763 5.5763 9.8606 9.8606 10.4072 10.4072 10.4895 10.4895 10.5669 10.5669 11.2779 11.2779 11.6576 11.6576 12.6557 12.6557 12.7645 12.7645 13.1756 13.1756 13.3309 13.3309 13.4096 13.4096 13.9254 13.9254 15.3958 15.3958 15.4947 15.4947 15.5653 15.5653 15.9381 15.9381 16.7707 16.7707 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1704 ( 3755 PWs) bands (ev): -49.8102 -49.8102 -49.7716 -49.7716 -47.5236 -47.5236 -47.5179 -47.5179 -24.2931 -24.2931 -24.2218 -24.2218 -23.5366 -23.5366 -23.4963 -23.4963 -23.2668 -23.2668 -23.1644 -23.1644 -21.8660 -21.8660 -21.8451 -21.8451 -14.2722 -14.2722 -14.1979 -14.1979 -14.1228 -14.1228 -14.0402 -14.0402 5.2149 5.2149 5.4600 5.4600 9.4738 9.4738 10.2832 10.2832 10.3803 10.3803 11.3259 11.3259 11.4658 11.4658 11.4911 11.4911 12.6968 12.6968 12.8182 12.8182 13.1601 13.1601 13.2929 13.2929 13.4321 13.4321 13.8192 13.8192 15.4549 15.4549 15.5415 15.5415 15.6755 15.6755 15.8628 15.8628 15.9135 15.9136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3764 PWs) bands (ev): -49.7906 -49.7906 -49.7906 -49.7906 -47.5202 -47.5202 -47.5202 -47.5202 -24.2709 -24.2709 -24.2694 -24.2694 -23.5328 -23.5328 -23.5301 -23.5301 -23.1912 -23.1912 -23.1897 -23.1897 -21.8591 -21.8591 -21.8588 -21.8588 -14.2773 -14.2773 -14.2202 -14.2202 -14.1142 -14.1142 -14.0533 -14.0533 5.5117 5.5117 5.5145 5.5145 9.8072 9.8072 9.9197 9.9197 10.6445 10.6445 10.6985 10.6985 11.5246 11.5246 11.5847 11.5847 12.7810 12.7810 12.8764 12.8764 13.0949 13.0949 13.1338 13.1338 13.5038 13.5038 13.5461 13.5461 15.3546 15.3546 15.3658 15.3658 15.8317 15.8317 15.8393 15.8393 17.1197 17.1197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1704 ( 3756 PWs) bands (ev): -49.7906 -49.7906 -49.7906 -49.7906 -47.5202 -47.5202 -47.5202 -47.5202 -24.2709 -24.2709 -24.2694 -24.2694 -23.5328 -23.5328 -23.5301 -23.5301 -23.1912 -23.1912 -23.1897 -23.1897 -21.8590 -21.8590 -21.8588 -21.8588 -14.2769 -14.2769 -14.2198 -14.2198 -14.1145 -14.1145 -14.0535 -14.0535 5.5175 5.5175 5.5182 5.5182 9.5625 9.5625 9.6014 9.6014 11.1171 11.1171 11.1604 11.1604 11.5223 11.5223 11.5711 11.5711 12.7036 12.7036 12.7969 12.7969 13.0597 13.0597 13.0614 13.0614 13.4848 13.4848 13.5027 13.5027 15.3391 15.3391 15.3419 15.3419 15.8436 15.8436 15.8556 15.8556 16.6068 16.6075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3780 PWs) bands (ev): -49.7904 -49.7904 -49.7904 -49.7904 -47.5196 -47.5196 -47.5196 -47.5196 -24.2885 -24.2885 -24.2885 -24.2885 -23.5476 -23.5476 -23.5476 -23.5476 -23.1574 -23.1574 -23.1574 -23.1574 -21.8623 -21.8623 -21.8623 -21.8623 -14.2616 -14.2616 -14.2616 -14.2616 -14.0864 -14.0864 -14.0864 -14.0864 5.5912 5.5912 5.5912 5.5912 9.9340 9.9340 9.9340 9.9340 10.9563 10.9563 10.9563 10.9563 11.2159 11.2159 11.2159 11.2159 12.9550 12.9550 12.9550 12.9550 13.0944 13.0944 13.0944 13.0944 13.4110 13.4110 13.4110 13.4110 15.2140 15.2140 15.2140 15.2140 16.0016 16.0016 16.0016 16.0016 17.4151 17.4152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1704 ( 3752 PWs) bands (ev): -49.7904 -49.7904 -49.7904 -49.7904 -47.5196 -47.5196 -47.5196 -47.5196 -24.2885 -24.2885 -24.2885 -24.2885 -23.5477 -23.5477 -23.5477 -23.5477 -23.1574 -23.1574 -23.1574 -23.1574 -21.8621 -21.8621 -21.8621 -21.8621 -14.2610 -14.2610 -14.2610 -14.2610 -14.0867 -14.0867 -14.0867 -14.0867 5.5802 5.5802 5.5802 5.5802 9.8273 9.8273 9.8273 9.8273 11.1905 11.1905 11.1905 11.1905 11.3942 11.3942 11.3942 11.3942 12.5981 12.5981 12.5981 12.5981 13.0827 13.0827 13.0827 13.0827 13.3583 13.3583 13.3583 13.3583 15.2419 15.2419 15.2419 15.2419 16.0000 16.0000 16.0000 16.0001 17.2164 17.2165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0080 ev ! total energy = -565.24649647 Ry Harris-Foulkes estimate = -565.24649647 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -196.80742018 Ry hartree contribution = 122.36953856 Ry xc contribution = -137.47146452 Ry ewald contribution = -353.33694805 Ry smearing contrib. (-TS) = -0.00020227 Ry convergence has been achieved in 10 iterations Writing output data file HfVGe.save init_run : 1.37s CPU 1.50s WALL ( 1 calls) electrons : 34.79s CPU 37.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.83s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 28.52s CPU 29.01s WALL ( 10 calls) sum_band : 4.60s CPU 5.47s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.60s CPU 2.59s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 420 calls) cegterg : 27.58s CPU 27.98s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.93s WALL ( 200 calls) addusdens : 1.10s CPU 1.90s WALL ( 10 calls) Called by *egterg: h_psi : 12.63s CPU 12.88s WALL ( 1137 calls) s_psi : 1.23s CPU 1.18s WALL ( 1137 calls) g_psi : 0.05s CPU 0.04s WALL ( 917 calls) cdiaghg : 11.35s CPU 11.52s WALL ( 1117 calls) cegterg:over : 1.05s CPU 1.09s WALL ( 917 calls) cegterg:upda : 0.97s CPU 0.98s WALL ( 917 calls) cegterg:last : 0.34s CPU 0.29s WALL ( 211 calls) cdiaghg:chol : 0.56s CPU 0.67s WALL ( 1117 calls) cdiaghg:inve : 0.48s CPU 0.46s WALL ( 1117 calls) cdiaghg:para : 0.81s CPU 0.80s WALL ( 2234 calls) Called by h_psi: h_psi:vloc : 9.82s CPU 10.03s WALL ( 1137 calls) h_psi:vnl : 2.74s CPU 2.79s WALL ( 1137 calls) add_vuspsi : 1.44s CPU 1.42s WALL ( 1137 calls) General routines calbec : 1.71s CPU 1.78s WALL ( 1337 calls) fft : 0.25s CPU 0.25s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 9.71s CPU 9.89s WALL ( 195092 calls) interpolate : 0.06s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 5.46s CPU 5.38s WALL ( 195501 calls) PWSCF : 39.40s CPU 42.78s WALL This run was terminated on: 19: 7:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=