Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:17 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 88 56 16 2348 1172 186 Max 89 57 17 2351 1185 189 Sum 3197 2025 593 84595 42455 6745 bravais-lattice index = 14 lattice parameter (alat) = 11.2722 a.u. unit-cell volume = 888.1815 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.272216 celldm(2)= 1.000000 celldm(3)= 0.620117 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 0.620117 ) 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 1.612598 ) PseudoPot. # 1 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2687663), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5375327), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8062990), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2687663), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5375327), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.8062990), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2687663), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5375327), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.8062990), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2687663), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5375327), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.8062990), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2687663), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5375327), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.8062990), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2687663), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5375327), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.8062990), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 84595 G-vectors FFT dimensions: ( 64, 64, 40) Smooth grid: 42455 G-vectors FFT dimensions: ( 54, 54, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 304, 68) NL pseudopotentials 0.40 Mb ( 152, 172) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2351) G-vector shells 0.01 Mb ( 1079) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 304, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.36 Mb ( 172, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.96007, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 57.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 8.4 secs total energy = -366.85638560 Ry Harris-Foulkes estimate = -367.49201912 Ry estimated scf accuracy < 0.86835451 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 4.6 total cpu time spent up to now is 13.2 secs total energy = -367.06276759 Ry Harris-Foulkes estimate = -367.46632412 Ry estimated scf accuracy < 0.82809630 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -367.23580258 Ry Harris-Foulkes estimate = -367.23955092 Ry estimated scf accuracy < 0.00915881 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.64E-05, avg # of iterations = 8.1 total cpu time spent up to now is 23.6 secs total energy = -367.23852065 Ry Harris-Foulkes estimate = -367.24085657 Ry estimated scf accuracy < 0.00527517 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-06, avg # of iterations = 2.0 total cpu time spent up to now is 26.8 secs total energy = -367.23945021 Ry Harris-Foulkes estimate = -367.23947223 Ry estimated scf accuracy < 0.00005302 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-08, avg # of iterations = 3.5 total cpu time spent up to now is 30.9 secs total energy = -367.23946698 Ry Harris-Foulkes estimate = -367.23946545 Ry estimated scf accuracy < 0.00000348 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 34.4 secs total energy = -367.23946771 Ry Harris-Foulkes estimate = -367.23946764 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-10, avg # of iterations = 2.1 total cpu time spent up to now is 37.9 secs total energy = -367.23946776 Ry Harris-Foulkes estimate = -367.23946778 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 41.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5295 PWs) bands (ev): -25.3759 -25.3759 -25.3476 -25.3476 -21.2589 -21.2589 -19.3047 -19.3047 -19.1520 -19.1520 -19.1515 -19.1515 -18.8707 -18.8707 -9.0242 -9.0242 -9.0063 -9.0063 -8.7955 -8.7955 -8.7825 -8.7825 -8.6713 -8.6713 -8.6206 -8.6206 -4.3122 -4.3122 -2.6121 -2.6121 -2.5667 -2.5667 -2.5482 -2.5482 -1.4895 -1.4895 -0.9153 -0.9153 -0.9118 -0.9118 -0.4118 -0.4118 -0.3614 -0.3614 -0.3537 -0.3537 -0.0452 -0.0452 0.0477 0.0477 0.1278 0.1278 0.1607 0.1607 0.5401 0.5401 7.0861 7.0861 10.0262 10.0262 10.4584 10.4584 10.9029 10.9030 11.3141 11.3141 12.1158 12.1158 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 k = 0.0000 0.0000 0.2688 ( 5296 PWs) bands (ev): -25.3655 -25.3655 -25.3404 -25.3404 -21.2152 -21.2152 -19.3502 -19.3502 -19.1432 -19.1432 -19.1426 -19.1426 -18.8662 -18.8662 -9.0391 -9.0391 -9.0180 -9.0180 -8.8042 -8.8042 -8.7785 -8.7785 -8.7139 -8.7139 -8.7040 -8.7040 -4.5966 -4.5966 -2.5421 -2.5421 -2.5229 -2.5229 -2.2837 -2.2837 -1.3721 -1.3721 -1.1734 -1.1734 -1.1638 -1.1638 -0.4003 -0.4003 -0.2659 -0.2659 -0.1621 -0.1621 -0.1575 -0.1575 -0.0478 -0.0478 0.0931 0.0931 0.1285 0.1285 0.5507 0.5507 7.5507 7.5507 10.1710 10.1710 10.7801 10.7801 11.1751 11.1752 11.8045 11.8045 11.8672 11.8672 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 k = 0.0000 0.0000 0.5375 ( 5320 PWs) bands (ev): -25.3446 -25.3446 -25.3262 -25.3262 -21.1206 -21.1206 -19.4484 -19.4484 -19.1256 -19.1256 -19.1249 -19.1249 -18.8573 -18.8573 -9.1240 -9.1240 -9.0187 -9.0187 -8.8800 -8.8800 -8.8503 -8.8503 -8.7535 -8.7535 -8.7357 -8.7357 -4.9991 -4.9991 -2.4711 -2.4711 -2.4498 -2.4498 -1.7560 -1.7560 -1.5334 -1.5334 -1.5146 -1.5146 -1.1483 -1.1483 -0.7049 -0.7049 -0.3878 -0.3878 -0.2329 -0.2329 0.0226 0.0226 0.0496 0.0496 0.0676 0.0676 0.0835 0.0835 0.5722 0.5722 8.6157 8.6157 10.3410 10.3410 11.3653 11.3653 11.4003 11.4003 11.4036 11.4036 11.7359 11.7359 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 k = 0.0000 0.0000-0.8063 ( 5296 PWs) bands (ev): -25.3341 -25.3341 -25.3189 -25.3189 -21.0688 -21.0688 -19.5020 -19.5020 -19.1167 -19.1167 -19.1160 -19.1160 -18.8528 -18.8528 -9.1805 -9.1805 -9.0282 -9.0282 -8.9421 -8.9421 -8.8749 -8.8749 -8.7676 -8.7676 -8.7167 -8.7167 -5.1583 -5.1583 -2.4166 -2.4166 -2.3921 -2.3921 -1.7028 -1.7028 -1.6781 -1.6781 -1.4680 -1.4680 -1.0415 -1.0415 -0.9725 -0.9725 -0.3790 -0.3790 -0.3240 -0.3240 -0.0054 -0.0054 0.0301 0.0301 0.1445 0.1445 0.1522 0.1522 0.5830 0.5830 9.3160 9.3160 10.7032 10.7032 10.9301 10.9301 11.1847 11.1847 11.1847 11.1847 12.0268 12.0269 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 k = 0.0000 0.2500-0.0000 ( 5275 PWs) bands (ev): -25.3713 -25.3713 -25.3513 -25.3513 -21.2632 -21.2632 -19.3042 -19.3042 -19.1496 -19.1496 -19.1413 -19.1413 -18.8821 -18.8821 -9.0189 -9.0189 -9.0036 -9.0036 -8.7915 -8.7915 -8.7787 -8.7787 -8.6630 -8.6630 -8.6270 -8.6270 -4.3203 -4.3203 -2.6501 -2.6501 -2.5319 -2.5319 -2.5233 -2.5233 -1.3678 -1.3678 -0.9445 -0.9445 -0.8750 -0.8750 -0.4698 -0.4698 -0.3385 -0.3385 -0.3271 -0.3271 -0.0878 -0.0878 -0.0465 -0.0465 0.0242 0.0242 0.1496 0.1496 0.5052 0.5052 7.5117 7.5117 9.8314 9.8314 10.5128 10.5128 11.0476 11.0476 11.0776 11.0776 11.7594 11.7594 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 k = 0.0000 0.2500 0.2688 ( 5298 PWs) bands (ev): -25.3614 -25.3614 -25.3437 -25.3437 -21.2188 -21.2188 -19.3464 -19.3464 -19.1451 -19.1451 -19.1329 -19.1329 -18.8772 -18.8772 -9.0351 -9.0351 -9.0163 -9.0163 -8.8018 -8.8018 -8.7790 -8.7790 -8.7058 -8.7058 -8.6989 -8.6989 -4.5930 -4.5930 -2.6182 -2.6182 -2.5059 -2.5059 -2.2188 -2.2188 -1.3034 -1.3034 -1.1757 -1.1757 -1.1302 -1.1302 -0.4716 -0.4716 -0.2825 -0.2825 -0.1657 -0.1657 -0.1387 -0.1387 -0.0564 -0.0564 -0.0168 -0.0168 0.1215 0.1215 0.5074 0.5074 7.9194 7.9194 9.9990 9.9990 10.9216 10.9216 11.2912 11.2912 11.3414 11.3414 11.8650 11.8650 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 k = 0.0000 0.2500 0.5375 ( 5318 PWs) bands (ev): -25.3416 -25.3416 -25.3285 -25.3285 -21.1230 -21.1230 -19.4383 -19.4383 -19.1360 -19.1360 -19.1160 -19.1160 -18.8673 -18.8673 -9.1069 -9.1069 -9.0303 -9.0303 -8.8664 -8.8664 -8.8227 -8.8227 -8.7726 -8.7726 -8.7387 -8.7387 -4.9884 -4.9884 -2.5571 -2.5571 -2.4493 -2.4493 -1.7068 -1.7068 -1.5437 -1.5437 -1.4562 -1.4562 -1.1374 -1.1374 -0.6363 -0.6363 -0.4637 -0.4637 -0.2144 -0.2144 -0.0620 -0.0620 0.0534 0.0534 0.0618 0.0618 0.0730 0.0730 0.5088 0.5088 8.8799 8.8799 10.4302 10.4302 11.2152 11.2152 11.6004 11.6004 11.6141 11.6141 11.8285 11.8285 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 k = 0.0000 0.2500-0.8063 ( 5336 PWs) bands (ev): -25.3316 -25.3316 -25.3209 -25.3209 -21.0708 -21.0708 -19.4887 -19.4887 -19.1314 -19.1314 -19.1076 -19.1076 -18.8623 -18.8623 -9.1542 -9.1542 -9.0450 -9.0450 -8.9147 -8.9147 -8.8518 -8.8518 -8.7853 -8.7853 -8.7334 -8.7334 -5.1474 -5.1474 -2.5130 -2.5130 -2.4154 -2.4154 -1.7177 -1.7177 -1.5893 -1.5893 -1.4097 -1.4097 -1.0629 -1.0629 -0.8742 -0.8742 -0.4586 -0.4586 -0.2893 -0.2893 -0.0449 -0.0449 0.0331 0.0331 0.1065 0.1065 0.1298 0.1298 0.5069 0.5069 9.5817 9.5817 10.7345 10.7345 11.1525 11.1525 11.2366 11.2366 11.4823 11.4823 12.1493 12.1494 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 k = 0.0000-0.5000 0.0000 ( 5318 PWs) bands (ev): -25.3617 -25.3617 -25.3600 -25.3600 -21.2676 -21.2676 -19.3036 -19.3036 -19.1474 -19.1474 -19.1299 -19.1299 -18.8945 -18.8945 -9.0156 -9.0156 -8.9992 -8.9992 -8.7900 -8.7900 -8.7722 -8.7722 -8.6464 -8.6464 -8.6416 -8.6416 -4.3284 -4.3284 -2.7098 -2.7098 -2.5040 -2.5040 -2.4634 -2.4634 -1.1992 -1.1992 -0.9796 -0.9796 -0.8131 -0.8131 -0.5568 -0.5568 -0.3239 -0.3239 -0.3143 -0.3143 -0.2877 -0.2877 -0.0944 -0.0944 -0.0032 -0.0032 0.1536 0.1536 0.4718 0.4718 8.4166 8.4166 8.8352 8.8352 10.8484 10.8484 10.8797 10.8797 11.2907 11.2907 11.6951 11.6951 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 k = 0.0000-0.5000 0.2688 ( 5316 PWs) bands (ev): -25.3530 -25.3530 -25.3514 -25.3514 -21.2225 -21.2225 -19.3425 -19.3425 -19.1474 -19.1474 -19.1220 -19.1220 -18.8890 -18.8890 -9.0324 -9.0324 -9.0138 -9.0138 -8.7995 -8.7995 -8.7799 -8.7799 -8.6964 -8.6964 -8.6942 -8.6942 -4.5897 -4.5897 -2.6924 -2.6924 -2.4803 -2.4803 -2.1565 -2.1565 -1.2194 -1.2194 -1.1872 -1.1872 -1.0772 -1.0772 -0.5577 -0.5577 -0.3141 -0.3141 -0.2239 -0.2239 -0.1136 -0.1136 -0.0895 -0.0895 -0.0706 -0.0706 0.1291 0.1291 0.4652 0.4652 8.6464 8.6464 9.2268 9.2268 11.2603 11.2603 11.3012 11.3012 11.4783 11.4783 11.7493 11.7536 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 k = 0.0000-0.5000 0.5375 ( 5310 PWs) bands (ev): -25.3354 -25.3354 -25.3342 -25.3342 -21.1255 -21.1255 -19.4274 -19.4274 -19.1475 -19.1475 -19.1060 -19.1060 -18.8780 -18.8780 -9.0765 -9.0765 -9.0557 -9.0557 -8.8432 -8.8432 -8.8030 -8.8030 -8.7780 -8.7780 -8.7562 -8.7562 -4.9777 -4.9777 -2.6450 -2.6450 -2.4413 -2.4413 -1.6404 -1.6404 -1.5716 -1.5716 -1.3693 -1.3693 -1.1466 -1.1466 -0.5622 -0.5622 -0.5341 -0.5341 -0.1962 -0.1962 -0.1838 -0.1838 0.0438 0.0438 0.0607 0.0607 0.0869 0.0869 0.4441 0.4441 9.2962 9.2962 10.2194 10.2194 11.4169 11.4169 11.6749 11.6749 11.9755 11.9756 12.0115 12.0117 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 k = 0.0000-0.5000-0.8063 ( 5328 PWs) bands (ev): -25.3265 -25.3265 -25.3255 -25.3255 -21.0728 -21.0728 -19.4741 -19.4741 -19.1477 -19.1477 -19.0980 -19.0980 -18.8725 -18.8725 -9.1043 -9.1043 -9.0864 -9.0864 -8.8691 -8.8691 -8.8417 -8.8417 -8.7863 -8.7863 -8.7702 -8.7702 -5.1364 -5.1364 -2.6107 -2.6107 -2.4284 -2.4284 -1.7288 -1.7288 -1.4667 -1.4667 -1.3653 -1.3653 -1.0848 -1.0848 -0.7790 -0.7790 -0.5643 -0.5643 -0.2512 -0.2512 -0.0959 -0.0959 0.0515 0.0515 0.0602 0.0602 0.1066 0.1066 0.4310 0.4310 9.9842 9.9842 10.7503 10.7503 11.3038 11.3038 11.4031 11.4031 11.7457 11.7457 12.1564 12.1758 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 k = 0.2500 0.2500-0.0000 ( 5290 PWs) bands (ev): -25.3679 -25.3679 -25.3538 -25.3538 -21.2676 -21.2676 -19.3038 -19.3038 -19.1398 -19.1398 -19.1382 -19.1382 -18.8936 -18.8936 -9.0188 -9.0188 -8.9958 -8.9958 -8.7942 -8.7942 -8.7680 -8.7680 -8.6567 -8.6567 -8.6311 -8.6311 -4.3286 -4.3286 -2.6270 -2.6270 -2.6009 -2.6009 -2.4555 -2.4555 -1.2489 -1.2489 -0.9224 -0.9224 -0.8868 -0.8868 -0.5328 -0.5328 -0.3139 -0.3139 -0.2996 -0.2996 -0.1129 -0.1129 -0.0682 -0.0682 -0.0192 -0.0192 0.0035 0.0035 0.4669 0.4669 7.8991 7.8991 9.9026 9.9026 10.5878 10.5878 10.6526 10.6526 11.0375 11.0375 11.3421 11.3422 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 k = 0.2500 0.2500 0.2688 ( 5299 PWs) bands (ev): -25.3584 -25.3584 -25.3459 -25.3459 -21.2225 -21.2225 -19.3428 -19.3428 -19.1357 -19.1357 -19.1343 -19.1343 -18.8882 -18.8882 -9.0309 -9.0309 -9.0126 -9.0126 -8.7986 -8.7986 -8.7735 -8.7735 -8.7037 -8.7037 -8.6973 -8.6973 -4.5899 -4.5899 -2.5996 -2.5996 -2.5781 -2.5781 -2.1603 -2.1603 -1.2327 -1.2327 -1.1593 -1.1593 -1.1043 -1.1043 -0.5445 -0.5445 -0.2921 -0.2921 -0.1493 -0.1493 -0.1380 -0.1380 -0.0615 -0.0615 -0.0303 -0.0303 0.0038 0.0038 0.4579 0.4579 8.2663 8.2663 10.0986 10.0986 10.8391 10.8391 11.0668 11.0668 11.2608 11.2608 11.7285 11.7285 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 k = 0.2500 0.2500 0.5375 ( 5295 PWs) bands (ev): -25.3394 -25.3394 -25.3301 -25.3301 -21.1255 -21.1255 -19.4283 -19.4283 -19.1270 -19.1270 -19.1263 -19.1263 -18.8774 -18.8774 -9.0926 -9.0926 -9.0382 -9.0382 -8.8560 -8.8560 -8.8012 -8.8012 -8.7857 -8.7857 -8.7382 -8.7382 -4.9784 -4.9784 -2.5583 -2.5583 -2.5337 -2.5337 -1.6587 -1.6587 -1.4842 -1.4842 -1.4648 -1.4648 -1.1098 -1.1098 -0.5856 -0.5856 -0.5400 -0.5400 -0.1956 -0.1956 -0.0547 -0.0547 -0.0187 -0.0187 0.0465 0.0465 0.0617 0.0617 0.4375 0.4375 9.1504 9.1504 10.5994 10.5994 11.3205 11.3205 11.3509 11.3510 11.7404 11.7404 11.9667 11.9667 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 k = 0.2500 0.2500-0.8063 ( 5320 PWs) bands (ev): -25.3298 -25.3298 -25.3222 -25.3222 -21.0728 -21.0728 -19.4754 -19.4754 -19.1228 -19.1228 -19.1221 -19.1221 -18.8720 -18.8720 -9.1355 -9.1355 -9.0579 -9.0579 -8.9010 -8.9010 -8.8293 -8.8293 -8.8003 -8.8003 -8.7316 -8.7316 -5.1373 -5.1373 -2.5384 -2.5384 -2.5104 -2.5104 -1.6321 -1.6321 -1.5983 -1.5983 -1.3491 -1.3491 -1.0898 -1.0898 -0.7797 -0.7797 -0.5360 -0.5360 -0.2567 -0.2567 -0.0379 -0.0379 -0.0042 -0.0042 0.0847 0.0847 0.0966 0.0966 0.4243 0.4243 9.8592 9.8592 10.7865 10.7865 11.2457 11.2457 11.4243 11.4243 11.7695 11.7695 12.1650 12.1650 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 k = 0.2500-0.5000 0.0000 ( 5334 PWs) bands (ev): -25.3609 -25.3609 -25.3600 -25.3600 -21.2720 -21.2720 -19.3034 -19.3034 -19.1368 -19.1368 -19.1274 -19.1274 -18.9061 -18.9061 -9.0189 -9.0189 -8.9882 -8.9882 -8.7955 -8.7955 -8.7585 -8.7585 -8.6456 -8.6456 -8.6398 -8.6398 -4.3368 -4.3368 -2.6793 -2.6793 -2.5803 -2.5803 -2.3954 -2.3954 -1.0809 -1.0809 -0.9405 -0.9405 -0.8342 -0.8342 -0.6257 -0.6257 -0.3127 -0.3127 -0.2826 -0.2826 -0.2659 -0.2659 -0.1179 -0.1179 -0.0393 -0.0393 -0.0247 -0.0247 0.4300 0.4300 8.7008 8.7008 9.1708 9.1708 10.5942 10.5942 10.8207 10.8207 11.0328 11.0328 11.0392 11.0392 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 k = 0.2500-0.5000 0.2688 ( 5290 PWs) bands (ev): -25.3522 -25.3522 -25.3514 -25.3514 -21.2262 -21.2262 -19.3390 -19.3390 -19.1371 -19.1371 -19.1238 -19.1238 -18.9002 -18.9002 -9.0284 -9.0284 -9.0075 -9.0075 -8.7956 -8.7956 -8.7684 -8.7684 -8.7009 -8.7009 -8.6952 -8.6952 -4.5870 -4.5870 -2.6636 -2.6636 -2.5593 -2.5593 -2.1026 -2.1026 -1.1738 -1.1738 -1.1270 -1.1270 -1.0501 -1.0501 -0.6364 -0.6364 -0.2916 -0.2916 -0.2436 -0.2436 -0.1109 -0.1109 -0.0861 -0.0861 -0.0732 -0.0732 -0.0104 -0.0104 0.4091 0.4091 8.9347 8.9347 9.5430 9.5430 10.9261 10.9261 11.0610 11.0610 11.3754 11.3754 11.3969 11.3970 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 k = 0.2500-0.5000 0.5375 ( 5298 PWs) bands (ev): -25.3347 -25.3347 -25.3342 -25.3342 -21.1279 -21.1279 -19.4175 -19.4175 -19.1381 -19.1381 -19.1165 -19.1165 -18.8884 -18.8884 -9.0681 -9.0681 -9.0567 -9.0567 -8.8342 -8.8342 -8.8138 -8.8138 -8.7701 -8.7701 -8.7432 -8.7432 -4.9685 -4.9685 -2.6363 -2.6363 -2.5361 -2.5361 -1.5959 -1.5959 -1.4972 -1.4972 -1.3841 -1.3841 -1.1062 -1.1062 -0.6407 -0.6407 -0.5016 -0.5016 -0.1799 -0.1799 -0.1533 -0.1533 -0.0071 -0.0071 0.0370 0.0370 0.0517 0.0517 0.3637 0.3637 9.5840 9.5840 10.4663 10.4663 11.3739 11.3739 11.4042 11.4043 11.7693 11.7693 12.0574 12.0574 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 k = 0.2500-0.5000-0.8063 ( 5304 PWs) bands (ev): -25.3260 -25.3260 -25.3255 -25.3255 -21.0747 -21.0747 -19.4610 -19.4610 -19.1386 -19.1386 -19.1128 -19.1128 -18.8824 -18.8824 -9.0993 -9.0993 -9.0888 -9.0888 -8.8731 -8.8731 -8.8498 -8.8498 -8.7709 -8.7709 -8.7447 -8.7447 -5.1272 -5.1272 -2.6258 -2.6258 -2.5353 -2.5353 -1.6238 -1.6238 -1.4907 -1.4907 -1.3004 -1.3004 -1.1193 -1.1193 -0.6874 -0.6874 -0.6412 -0.6412 -0.2209 -0.2209 -0.0739 -0.0739 0.0079 0.0079 0.0453 0.0453 0.0717 0.0717 0.3395 0.3395 10.3077 10.3077 10.8194 10.8194 11.2636 11.2636 11.5014 11.5014 11.8225 11.8225 12.1159 12.1160 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 k =-0.5000-0.5000 0.0000 ( 5276 PWs) bands (ev): -25.3599 -25.3599 -25.3599 -25.3599 -21.2763 -21.2763 -19.3031 -19.3031 -19.1252 -19.1252 -19.1245 -19.1245 -18.9190 -18.9190 -9.0206 -9.0206 -8.9790 -8.9790 -8.7981 -8.7981 -8.7473 -8.7473 -8.6451 -8.6451 -8.6376 -8.6376 -4.3451 -4.3451 -2.6553 -2.6553 -2.6377 -2.6377 -2.3331 -2.3331 -0.9027 -0.9027 -0.8591 -0.8591 -0.8554 -0.8554 -0.7397 -0.7397 -0.3164 -0.3164 -0.2824 -0.2824 -0.2393 -0.2393 -0.2376 -0.2376 -0.1461 -0.1461 -0.0570 -0.0570 0.3895 0.3895 9.2324 9.2324 9.9061 9.9061 9.9116 9.9116 10.0485 10.0485 11.0128 11.0128 11.0140 11.0140 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 k =-0.5000-0.5000 0.2688 ( 5280 PWs) bands (ev): -25.3514 -25.3514 -25.3514 -25.3514 -21.2299 -21.2299 -19.3354 -19.3354 -19.1261 -19.1261 -19.1254 -19.1254 -18.9125 -18.9125 -9.0262 -9.0262 -8.9997 -8.9997 -8.7917 -8.7917 -8.7552 -8.7552 -8.7067 -8.7067 -8.6964 -8.6964 -4.5845 -4.5845 -2.6430 -2.6430 -2.6232 -2.6232 -2.0486 -2.0486 -1.1053 -1.1053 -1.0970 -1.0970 -0.9671 -0.9671 -0.7426 -0.7426 -0.2764 -0.2764 -0.2460 -0.2460 -0.2231 -0.2231 -0.0900 -0.0900 -0.0761 -0.0761 -0.0635 -0.0635 0.3526 0.3526 9.4510 9.4510 10.2418 10.2418 10.2466 10.2466 10.3193 10.3193 11.4314 11.4315 11.4324 11.4324 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 k =-0.5000-0.5000 0.5375 ( 5308 PWs) bands (ev): -25.3341 -25.3341 -25.3341 -25.3341 -21.1304 -21.1304 -19.4068 -19.4068 -19.1281 -19.1281 -19.1274 -19.1274 -18.8995 -18.8995 -9.0595 -9.0595 -9.0583 -9.0583 -8.8281 -8.8281 -8.8204 -8.8204 -8.7606 -8.7606 -8.7325 -8.7325 -4.9593 -4.9593 -2.6392 -2.6392 -2.6145 -2.6145 -1.5406 -1.5406 -1.4028 -1.4028 -1.3864 -1.3864 -1.0973 -1.0973 -0.7473 -0.7473 -0.4371 -0.4371 -0.1566 -0.1566 -0.1325 -0.1325 -0.1091 -0.1091 0.0262 0.0262 0.0423 0.0423 0.2786 0.2786 10.0610 10.0610 10.9203 10.9203 10.9702 10.9702 10.9736 10.9736 11.9666 11.9666 12.5169 12.5175 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 k =-0.5000-0.5000-0.8063 ( 5296 PWs) bands (ev): -25.3255 -25.3255 -25.3255 -25.3255 -21.0767 -21.0767 -19.4466 -19.4466 -19.1291 -19.1291 -19.1284 -19.1284 -18.8930 -18.8930 -9.0959 -9.0959 -9.0898 -9.0898 -8.8752 -8.8752 -8.8582 -8.8582 -8.7479 -8.7479 -8.7278 -8.7278 -5.1179 -5.1179 -2.6513 -2.6513 -2.6244 -2.6244 -1.4988 -1.4988 -1.4786 -1.4786 -1.2553 -1.2553 -1.1623 -1.1623 -0.7488 -0.7488 -0.5970 -0.5970 -0.1871 -0.1871 -0.0526 -0.0526 -0.0245 -0.0245 0.0219 0.0219 0.0349 0.0349 0.2414 0.2414 10.8675 10.8675 11.0348 11.0348 11.2395 11.2395 11.3798 11.3799 11.3826 11.3826 12.7850 12.7853 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 the Fermi energy is 3.2586 ev ! total energy = -367.23946777 Ry Harris-Foulkes estimate = -367.23946777 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -215.60236072 Ry hartree contribution = 135.45976770 Ry xc contribution = -73.66730411 Ry ewald contribution = -213.42957063 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2AlF5.save init_run : 1.41s CPU 1.52s WALL ( 1 calls) electrons : 37.00s CPU 37.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.10s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 31.20s CPU 31.71s WALL ( 9 calls) sum_band : 4.94s CPU 4.99s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 0.81s CPU 0.85s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 456 calls) cegterg : 29.94s CPU 30.31s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.82s WALL ( 216 calls) addusdens : 0.62s CPU 0.63s WALL ( 9 calls) Called by *egterg: h_psi : 17.44s CPU 17.74s WALL ( 1018 calls) s_psi : 1.30s CPU 1.26s WALL ( 1018 calls) g_psi : 0.03s CPU 0.05s WALL ( 778 calls) cdiaghg : 8.72s CPU 8.80s WALL ( 994 calls) cegterg:over : 1.14s CPU 1.15s WALL ( 778 calls) cegterg:upda : 0.98s CPU 0.98s WALL ( 778 calls) cegterg:last : 0.32s CPU 0.31s WALL ( 216 calls) cdiaghg:chol : 0.54s CPU 0.52s WALL ( 994 calls) cdiaghg:inve : 0.33s CPU 0.34s WALL ( 994 calls) cdiaghg:para : 0.62s CPU 0.59s WALL ( 1988 calls) Called by h_psi: h_psi:vloc : 14.47s CPU 14.71s WALL ( 1018 calls) h_psi:vnl : 2.88s CPU 2.95s WALL ( 1018 calls) add_vuspsi : 1.40s CPU 1.46s WALL ( 1018 calls) General routines calbec : 1.92s CPU 1.99s WALL ( 1234 calls) fft : 0.12s CPU 0.12s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 15.81s CPU 16.04s WALL ( 192108 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 6.25s CPU 6.37s WALL ( 192478 calls) PWSCF : 41.96s CPU 43.77s WALL This run was terminated on: 19:25: 1 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=