Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:22:57 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 63 40 11 2795 1396 209 Max 64 41 12 2800 1411 212 Sum 2289 1449 421 100761 50557 7583 bravais-lattice index = 14 lattice parameter (alat) = 9.5335 a.u. unit-cell volume = 1057.8545 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 9.533479 celldm(2)= 1.000000 celldm(3)= 1.220877 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 1.220877 ) 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 0.819084 ) 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 ( 8 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 ) ( 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2047709), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4095418), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2047709), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.4095418), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2047709), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.4095418), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2047709), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.4095418), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2047709), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.4095418), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2047709), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.4095418), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 100761 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 50557 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 356, 96) NL pseudopotentials 0.67 Mb ( 178, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2797) G-vector shells 0.01 Mb ( 1232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 356, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.73 Mb ( 248, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.95781, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 11.2 secs total energy = -518.41577736 Ry Harris-Foulkes estimate = -519.33895773 Ry estimated scf accuracy < 1.28712470 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 5.3 total cpu time spent up to now is 18.4 secs total energy = -518.74473218 Ry Harris-Foulkes estimate = -519.23829335 Ry estimated scf accuracy < 0.97651878 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.4 total cpu time spent up to now is 23.5 secs total energy = -518.95097690 Ry Harris-Foulkes estimate = -518.95712631 Ry estimated scf accuracy < 0.01425148 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 5.8 total cpu time spent up to now is 31.2 secs total energy = -518.95512846 Ry Harris-Foulkes estimate = -518.95779370 Ry estimated scf accuracy < 0.00662841 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 2.0 total cpu time spent up to now is 36.1 secs total energy = -518.95626080 Ry Harris-Foulkes estimate = -518.95629107 Ry estimated scf accuracy < 0.00007268 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-08, avg # of iterations = 3.9 total cpu time spent up to now is 42.0 secs total energy = -518.95627470 Ry Harris-Foulkes estimate = -518.95627673 Ry estimated scf accuracy < 0.00001091 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 46.9 secs total energy = -518.95627649 Ry Harris-Foulkes estimate = -518.95627624 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 52.7 secs total energy = -518.95627653 Ry Harris-Foulkes estimate = -518.95627658 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 57.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6295 PWs) bands (ev): -24.3444 -24.3444 -24.2541 -24.2541 -20.0644 -20.0644 -19.2205 -19.2205 -19.2190 -19.2190 -18.7960 -18.7960 -18.1423 -18.1423 -17.9830 -17.9830 -17.9119 -17.9119 -17.9099 -17.9099 -8.1368 -8.1368 -7.9296 -7.9296 -7.8907 -7.8907 -7.6934 -7.6934 -7.6282 -7.6282 -7.5419 -7.5419 -4.6272 -4.6272 -2.9372 -2.9372 -2.9265 -2.9265 -1.8123 -1.8123 -1.3486 -1.3486 -1.0146 -1.0146 -1.0017 -1.0017 -0.9937 -0.9937 -0.9256 -0.9256 -0.1032 -0.1032 0.2539 0.2539 0.4135 0.4135 0.5688 0.5688 0.5997 0.5997 0.8012 0.8012 0.8298 0.8298 0.9468 0.9468 0.9845 0.9845 1.1863 1.1863 1.2922 1.2922 1.2936 1.2936 1.3231 1.3231 1.7251 1.7251 1.7510 1.7510 9.0605 9.0605 11.3115 11.3115 12.1066 12.1066 12.7887 12.7887 12.9240 12.9240 13.5258 13.5258 13.5284 13.5284 13.7128 13.7128 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 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 6278 PWs) bands (ev): -24.3441 -24.3441 -24.2541 -24.2541 -20.0635 -20.0635 -19.2205 -19.2205 -19.2190 -19.2190 -18.7960 -18.7960 -18.1096 -18.1096 -18.0455 -18.0455 -17.9447 -17.9447 -17.8503 -17.8503 -8.1390 -8.1390 -7.9320 -7.9320 -7.8895 -7.8895 -7.6952 -7.6952 -7.6272 -7.6272 -7.5414 -7.5414 -4.5837 -4.5837 -2.9400 -2.9400 -2.9291 -2.9291 -1.8023 -1.8023 -1.5885 -1.5885 -0.9701 -0.9701 -0.9665 -0.9665 -0.9231 -0.9231 -0.5836 -0.5836 -0.4636 -0.4636 0.4098 0.4098 0.5575 0.5575 0.5836 0.5836 0.5927 0.5927 0.7843 0.7843 0.8157 0.8157 0.9065 0.9065 0.9262 0.9262 0.9597 0.9597 1.3108 1.3108 1.3192 1.3192 1.3535 1.3535 1.7155 1.7155 1.7398 1.7398 9.4865 9.4865 11.3447 11.3447 11.7830 11.7830 12.7042 12.7042 12.7426 12.7426 12.9253 12.9253 13.4016 13.4016 13.4057 13.4057 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4095 ( 6386 PWs) bands (ev): -24.3439 -24.3439 -24.2541 -24.2541 -20.0626 -20.0626 -19.2204 -19.2204 -19.2190 -19.2190 -18.7961 -18.7961 -18.0817 -18.0817 -18.0388 -18.0388 -18.0176 -18.0176 -17.8151 -17.8151 -8.1412 -8.1412 -7.9346 -7.9346 -7.8883 -7.8883 -7.6972 -7.6972 -7.6263 -7.6263 -7.5410 -7.5410 -4.5384 -4.5384 -2.9428 -2.9428 -2.9318 -2.9318 -1.7924 -1.7924 -1.7122 -1.7122 -0.9444 -0.9444 -0.9374 -0.9374 -0.9147 -0.9147 -0.6798 -0.6798 -0.1052 -0.1052 0.4059 0.4059 0.4783 0.4783 0.5522 0.5522 0.5843 0.5843 0.7622 0.7622 0.7698 0.7698 0.8019 0.8019 0.8985 0.8985 0.9379 0.9379 1.3179 1.3179 1.3451 1.3451 1.3808 1.3808 1.7060 1.7060 1.7286 1.7286 10.3994 10.3994 10.7727 10.7727 11.3743 11.3743 12.5288 12.5288 12.6972 12.6972 12.7903 12.7903 13.2974 13.2974 13.3025 13.3025 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 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 6299 PWs) bands (ev): -24.3350 -24.3350 -24.2618 -24.2618 -19.9976 -19.9976 -19.3226 -19.3226 -19.1813 -19.1813 -18.8384 -18.8384 -18.1067 -18.1067 -17.9755 -17.9755 -17.9280 -17.9280 -17.9163 -17.9163 -8.1020 -8.1020 -7.9036 -7.9036 -7.8882 -7.8882 -7.7032 -7.7032 -7.6486 -7.6486 -7.5732 -7.5732 -4.4623 -4.4623 -3.1248 -3.1248 -2.7589 -2.7589 -1.6433 -1.6433 -1.3125 -1.3125 -1.1369 -1.1369 -1.0122 -1.0122 -0.9056 -0.9056 -0.8850 -0.8850 -0.1491 -0.1491 0.1494 0.1494 0.2788 0.2788 0.3736 0.3736 0.6175 0.6175 0.8012 0.8012 0.8279 0.8279 0.8413 0.8413 1.1373 1.1373 1.1687 1.1687 1.2466 1.2466 1.2689 1.2689 1.3431 1.3431 1.7046 1.7046 1.7453 1.7453 9.4738 9.4738 11.5721 11.5721 12.2487 12.2487 12.5562 12.5562 13.0227 13.0227 13.3611 13.3611 13.4602 13.4602 13.6070 13.6070 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 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2048 ( 6316 PWs) bands (ev): -24.3347 -24.3347 -24.2618 -24.2618 -19.9962 -19.9962 -19.3213 -19.3213 -19.1812 -19.1812 -18.8384 -18.8384 -18.0842 -18.0842 -18.0448 -18.0448 -17.9421 -17.9421 -17.8603 -17.8603 -8.1033 -8.1033 -7.9025 -7.9025 -7.8896 -7.8896 -7.7041 -7.7041 -7.6477 -7.6477 -7.5729 -7.5729 -4.4223 -4.4223 -3.1085 -3.1085 -2.7614 -2.7614 -1.6329 -1.6329 -1.5251 -1.5251 -1.1374 -1.1374 -1.0636 -1.0636 -0.8792 -0.8792 -0.5310 -0.5310 -0.3601 -0.3601 0.1460 0.1460 0.3663 0.3663 0.4889 0.4889 0.6254 0.6254 0.6574 0.6574 0.7992 0.7992 0.8595 0.8595 1.1405 1.1405 1.1858 1.1858 1.2347 1.2347 1.2868 1.2868 1.3142 1.3142 1.6815 1.6815 1.7064 1.7064 9.8554 9.8554 11.6020 11.6020 11.9483 11.9483 12.5456 12.5456 12.9427 12.9427 12.9653 12.9653 13.2374 13.2374 13.4857 13.4857 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 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.4095 ( 6336 PWs) bands (ev): -24.3345 -24.3345 -24.2618 -24.2618 -19.9949 -19.9949 -19.3199 -19.3199 -19.1812 -19.1812 -18.8385 -18.8385 -18.0817 -18.0817 -18.0471 -18.0471 -17.9825 -17.9825 -17.8250 -17.8250 -8.1045 -8.1045 -7.9014 -7.9014 -7.8910 -7.8910 -7.7049 -7.7049 -7.6468 -7.6468 -7.5726 -7.5726 -4.3805 -4.3805 -3.0918 -3.0918 -2.7640 -2.7640 -1.6508 -1.6508 -1.6219 -1.6219 -1.1441 -1.1441 -1.1263 -1.1263 -0.8522 -0.8522 -0.4700 -0.4700 -0.1269 -0.1269 0.1430 0.1430 0.2459 0.2459 0.4397 0.4397 0.5707 0.5707 0.7342 0.7342 0.7835 0.7835 0.8866 0.8866 1.0984 1.0984 1.1336 1.1336 1.2303 1.2303 1.3106 1.3106 1.3612 1.3612 1.6354 1.6354 1.6853 1.6853 10.6860 10.6860 11.0261 11.0261 11.6284 11.6284 12.5536 12.5536 12.8377 12.8377 12.8978 12.8978 13.0598 13.0598 13.3878 13.3878 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 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 6328 PWs) bands (ev): -24.3110 -24.3110 -24.2831 -24.2831 -19.8132 -19.8132 -19.5597 -19.5597 -19.0786 -19.0786 -18.9477 -18.9477 -18.0364 -18.0364 -17.9722 -17.9722 -17.9563 -17.9563 -17.9337 -17.9337 -8.0208 -8.0208 -7.9449 -7.9449 -7.7836 -7.7836 -7.7128 -7.7128 -7.6945 -7.6945 -7.6590 -7.6590 -4.0495 -4.0495 -3.5562 -3.5562 -2.2864 -2.2864 -1.6648 -1.6648 -1.2123 -1.2123 -1.1869 -1.1869 -1.0885 -1.0885 -0.7695 -0.7695 -0.6512 -0.6512 -0.2736 -0.2736 -0.2281 -0.2281 -0.1331 -0.1331 0.3954 0.3954 0.6043 0.6043 0.6995 0.6995 0.8196 0.8196 0.9015 0.9015 0.9754 0.9754 1.1139 1.1139 1.1524 1.1524 1.4317 1.4317 1.5543 1.5543 1.6124 1.6124 1.7009 1.7009 10.4992 10.4992 11.6868 11.6868 12.3021 12.3022 12.6688 12.6688 13.1305 13.1305 13.1569 13.1569 13.2260 13.2260 13.3792 13.3792 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2048 ( 6324 PWs) bands (ev): -24.3109 -24.3109 -24.2830 -24.2830 -19.8108 -19.8108 -19.5570 -19.5570 -19.0785 -19.0785 -18.9476 -18.9476 -18.0515 -18.0515 -18.0439 -18.0439 -17.9228 -17.9228 -17.8878 -17.8878 -8.0207 -8.0207 -7.9442 -7.9442 -7.7835 -7.7835 -7.7120 -7.7120 -7.6938 -7.6938 -7.6583 -7.6583 -4.0135 -4.0135 -3.5226 -3.5226 -2.2886 -2.2886 -1.6666 -1.6666 -1.3900 -1.3900 -1.2557 -1.2557 -1.1362 -1.1362 -0.6362 -0.6362 -0.6049 -0.6049 -0.2725 -0.2725 -0.2063 -0.2063 -0.0828 -0.0828 0.3986 0.3986 0.4302 0.4302 0.7687 0.7687 0.8676 0.8676 0.9817 0.9817 1.0674 1.0674 1.1554 1.1554 1.1804 1.1804 1.4095 1.4095 1.4561 1.4561 1.5849 1.5849 1.6105 1.6105 10.7911 10.7911 11.8683 11.8683 12.3278 12.3278 12.4023 12.4023 12.9340 12.9340 13.0307 13.0307 13.2106 13.2106 13.4005 13.4005 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 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.4095 ( 6332 PWs) bands (ev): -24.3107 -24.3107 -24.2829 -24.2829 -19.8084 -19.8084 -19.5543 -19.5543 -19.0785 -19.0785 -18.9476 -18.9476 -18.0776 -18.0776 -18.0645 -18.0645 -17.9140 -17.9140 -17.8573 -17.8573 -8.0206 -8.0206 -7.9435 -7.9435 -7.7833 -7.7833 -7.7112 -7.7112 -7.6931 -7.6931 -7.6576 -7.6576 -3.9759 -3.9759 -3.4877 -3.4877 -2.2908 -2.2908 -1.6678 -1.6678 -1.5128 -1.5128 -1.3499 -1.3499 -1.1436 -1.1436 -0.6199 -0.6199 -0.5093 -0.5093 -0.2806 -0.2806 -0.2204 -0.2204 -0.0339 -0.0339 0.3519 0.3519 0.4805 0.4805 0.7985 0.7985 0.8742 0.8742 1.0737 1.0737 1.1006 1.1006 1.1966 1.1966 1.2743 1.2743 1.3096 1.3096 1.3895 1.3895 1.4746 1.4746 1.5776 1.5776 11.4681 11.4681 11.6613 11.6613 12.2823 12.2823 12.3974 12.3974 12.4332 12.4332 12.9498 12.9498 13.1634 13.1634 13.4363 13.4363 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 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 6319 PWs) bands (ev): -24.3271 -24.3271 -24.2679 -24.2679 -19.9335 -19.9335 -19.3199 -19.3199 -19.2378 -19.2378 -18.8865 -18.8865 -18.0782 -18.0782 -17.9692 -17.9692 -17.9395 -17.9395 -17.9214 -17.9214 -8.0919 -8.0919 -7.9229 -7.9229 -7.8394 -7.8394 -7.7058 -7.7058 -7.6930 -7.6930 -7.5591 -7.5591 -4.2980 -4.2980 -3.0784 -3.0784 -2.8038 -2.8038 -1.4987 -1.4987 -1.3279 -1.3279 -1.2768 -1.2768 -0.9952 -0.9952 -0.8696 -0.8696 -0.7713 -0.7713 -0.1392 -0.1392 -0.0392 -0.0392 0.3176 0.3176 0.3311 0.3311 0.4724 0.4724 0.6429 0.6429 0.9570 0.9570 0.9826 0.9826 0.9944 0.9944 1.0083 1.0083 1.1662 1.1662 1.2764 1.2764 1.4892 1.4892 1.6592 1.6592 1.7572 1.7572 9.8529 9.8529 11.6812 11.6812 12.4699 12.4699 12.6486 12.6486 12.8709 12.8709 13.0941 13.0941 13.1841 13.1841 13.6441 13.6442 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 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2048 ( 6312 PWs) bands (ev): -24.3269 -24.3269 -24.2679 -24.2679 -19.9316 -19.9316 -19.3173 -19.3173 -19.2379 -19.2379 -18.8864 -18.8864 -18.0679 -18.0679 -18.0450 -18.0450 -17.9360 -17.9360 -17.8661 -17.8661 -8.0918 -8.0918 -7.9218 -7.9218 -7.8402 -7.8402 -7.7058 -7.7058 -7.6919 -7.6919 -7.5587 -7.5587 -4.2607 -4.2607 -3.0496 -3.0496 -2.8046 -2.8046 -1.4925 -1.4925 -1.4596 -1.4596 -1.3243 -1.3243 -1.0040 -1.0040 -0.9794 -0.9794 -0.5021 -0.5021 -0.2235 -0.2235 -0.0773 -0.0773 0.3522 0.3522 0.4622 0.4622 0.5225 0.5225 0.6499 0.6499 0.8131 0.8131 0.9359 0.9359 0.9761 0.9761 1.1036 1.1036 1.2009 1.2009 1.3373 1.3373 1.4304 1.4304 1.6015 1.6015 1.7147 1.7147 10.1911 10.1911 11.6600 11.6600 12.2406 12.2406 12.6451 12.6451 12.8538 12.8538 12.9527 12.9527 13.0359 13.0359 13.6479 13.6480 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 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.4095 ( 6318 PWs) bands (ev): -24.3267 -24.3267 -24.2678 -24.2678 -19.9297 -19.9297 -19.3147 -19.3147 -19.2380 -19.2380 -18.8863 -18.8863 -18.0824 -18.0824 -18.0546 -18.0546 -17.9537 -17.9537 -17.8311 -17.8311 -8.0917 -8.0917 -7.9208 -7.9208 -7.8410 -7.8410 -7.7059 -7.7059 -7.6909 -7.6909 -7.5583 -7.5583 -4.2218 -4.2218 -3.0196 -3.0196 -2.8054 -2.8054 -1.5909 -1.5909 -1.4745 -1.4745 -1.3173 -1.3173 -1.0977 -1.0977 -1.0113 -1.0113 -0.2552 -0.2552 -0.2408 -0.2408 -0.1422 -0.1422 0.4455 0.4455 0.4737 0.4737 0.5056 0.5056 0.6637 0.6637 0.7467 0.7467 0.8920 0.8920 0.9960 0.9960 1.1335 1.1335 1.2588 1.2588 1.3615 1.3615 1.3860 1.3860 1.5350 1.5350 1.6681 1.6681 10.9030 10.9030 11.2357 11.2357 11.8747 11.8747 12.6630 12.6630 12.8043 12.8043 12.9223 12.9223 13.0225 13.0225 13.5324 13.5324 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 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 6312 PWs) bands (ev): -24.3074 -24.3074 -24.2848 -24.2848 -19.7569 -19.7569 -19.5172 -19.5172 -19.1515 -19.1515 -19.0087 -19.0087 -18.0222 -18.0222 -17.9723 -17.9723 -17.9535 -17.9535 -17.9352 -17.9352 -8.0466 -8.0466 -7.9776 -7.9776 -7.7771 -7.7771 -7.7479 -7.7479 -7.6655 -7.6655 -7.5857 -7.5857 -3.8879 -3.8879 -3.4109 -3.4109 -2.4110 -2.4110 -1.8221 -1.8221 -1.1766 -1.1766 -1.0846 -1.0846 -1.0518 -1.0518 -0.6861 -0.6861 -0.6771 -0.6771 -0.3782 -0.3782 -0.1755 -0.1755 -0.0841 -0.0841 0.4612 0.4612 0.4841 0.4841 0.5471 0.5471 0.7350 0.7350 0.8593 0.8593 0.9655 0.9655 1.0965 1.0965 1.2060 1.2060 1.2834 1.2834 1.5194 1.5194 1.6565 1.6565 1.7467 1.7467 10.7970 10.7970 11.9030 11.9030 12.0483 12.0484 12.6846 12.6846 12.8261 12.8261 12.8538 12.8539 12.9934 12.9934 13.2219 13.2219 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2048 ( 6307 PWs) bands (ev): -24.3072 -24.3072 -24.2847 -24.2847 -19.7541 -19.7541 -19.5140 -19.5140 -19.1511 -19.1511 -19.0083 -19.0083 -18.0493 -18.0493 -18.0453 -18.0453 -17.9132 -17.9132 -17.8846 -17.8846 -8.0453 -8.0453 -7.9764 -7.9764 -7.7757 -7.7757 -7.7461 -7.7461 -7.6652 -7.6652 -7.5854 -7.5854 -3.8531 -3.8531 -3.3750 -3.3750 -2.4062 -2.4062 -1.8152 -1.8152 -1.3350 -1.3350 -1.1851 -1.1851 -1.0462 -1.0462 -0.7944 -0.7944 -0.5943 -0.5943 -0.4513 -0.4513 -0.0351 -0.0351 0.0680 0.0680 0.4152 0.4152 0.4808 0.4808 0.5943 0.5943 0.7023 0.7023 0.9590 0.9590 1.0392 1.0392 1.1410 1.1410 1.1711 1.1711 1.3019 1.3019 1.4411 1.4411 1.5903 1.5903 1.6790 1.6790 11.0383 11.0383 11.9865 11.9865 12.0396 12.0396 12.5761 12.5761 12.6929 12.6929 12.8176 12.8176 13.0781 13.0781 13.3436 13.3436 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 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.4095 ( 6304 PWs) bands (ev): -24.3071 -24.3071 -24.2846 -24.2846 -19.7512 -19.7512 -19.5108 -19.5108 -19.1506 -19.1506 -19.0079 -19.0079 -18.0805 -18.0805 -18.0699 -18.0699 -17.8978 -17.8978 -17.8536 -17.8536 -8.0440 -8.0440 -7.9752 -7.9752 -7.7743 -7.7743 -7.7443 -7.7443 -7.6650 -7.6650 -7.5850 -7.5850 -3.8167 -3.8167 -3.3376 -3.3376 -2.4004 -2.4004 -1.8059 -1.8059 -1.4544 -1.4544 -1.2882 -1.2882 -1.0417 -1.0417 -0.8650 -0.8650 -0.6008 -0.6008 -0.4618 -0.4618 0.0350 0.0350 0.3087 0.3087 0.3441 0.3441 0.4528 0.4528 0.6374 0.6374 0.7232 0.7232 1.0399 1.0399 1.0815 1.0815 1.1313 1.1313 1.2045 1.2045 1.3256 1.3256 1.3516 1.3516 1.5064 1.5064 1.6003 1.6003 11.5077 11.5077 11.7369 11.7369 12.3098 12.3098 12.3554 12.3554 12.4786 12.4786 12.8277 12.8277 13.1896 13.1896 13.4606 13.4606 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 6313 PWs) bands (ev): -24.2988 -24.2988 -24.2902 -24.2902 -19.6070 -19.6070 -19.4601 -19.4601 -19.2663 -19.2663 -19.1551 -19.1551 -17.9961 -17.9961 -17.9782 -17.9782 -17.9468 -17.9468 -17.9398 -17.9398 -8.0630 -8.0630 -8.0344 -8.0344 -7.7858 -7.7858 -7.7810 -7.7810 -7.5731 -7.5731 -7.5380 -7.5380 -3.4969 -3.4969 -3.2012 -3.2012 -2.5593 -2.5593 -2.2149 -2.2149 -1.0770 -1.0770 -0.9962 -0.9962 -0.7841 -0.7841 -0.7322 -0.7322 -0.5938 -0.5938 -0.5411 -0.5411 -0.1178 -0.1178 -0.0626 -0.0626 0.1450 0.1450 0.2253 0.2253 0.7069 0.7069 0.7221 0.7221 0.7628 0.7628 1.0008 1.0008 1.0379 1.0379 1.1836 1.1836 1.2273 1.2273 1.3117 1.3117 1.7548 1.7548 1.7839 1.7839 11.4420 11.4420 11.9144 11.9144 12.0450 12.0450 12.4099 12.4099 12.5043 12.5043 12.5136 12.5136 12.9885 12.9885 13.1583 13.1583 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.2048 ( 6327 PWs) bands (ev): -24.2987 -24.2987 -24.2901 -24.2901 -19.6031 -19.6031 -19.4549 -19.4549 -19.2666 -19.2666 -19.1544 -19.1544 -18.0483 -18.0483 -18.0477 -18.0477 -17.8940 -17.8940 -17.8831 -17.8831 -8.0607 -8.0607 -8.0323 -8.0323 -7.7827 -7.7827 -7.7779 -7.7779 -7.5729 -7.5729 -7.5376 -7.5376 -3.4608 -3.4608 -3.1562 -3.1562 -2.5563 -2.5563 -2.2034 -2.2034 -1.2064 -1.2064 -1.0775 -1.0775 -0.9617 -0.9617 -0.8000 -0.8000 -0.7466 -0.7466 -0.4589 -0.4589 0.1201 0.1201 0.1635 0.1635 0.1873 0.1873 0.2617 0.2617 0.6534 0.6534 0.8150 0.8150 0.8553 0.8553 0.9161 0.9161 0.9341 0.9341 1.1567 1.1567 1.3201 1.3201 1.3440 1.3440 1.6707 1.6707 1.6975 1.6975 11.5346 11.5346 11.9437 11.9437 11.9773 11.9773 12.2207 12.2207 12.5507 12.5507 12.5873 12.5873 13.3928 13.3929 13.4056 13.4056 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.4095 ( 6330 PWs) bands (ev): -24.2986 -24.2986 -24.2900 -24.2900 -19.5993 -19.5993 -19.4497 -19.4497 -19.2669 -19.2669 -19.1537 -19.1537 -18.0840 -18.0840 -18.0800 -18.0800 -17.8687 -17.8687 -17.8528 -17.8528 -8.0583 -8.0583 -8.0303 -8.0303 -7.7796 -7.7796 -7.7748 -7.7748 -7.5727 -7.5727 -7.5372 -7.5372 -3.4225 -3.4225 -3.1075 -3.1075 -2.5532 -2.5532 -2.1898 -2.1898 -1.3180 -1.3180 -1.1427 -1.1427 -1.1293 -1.1293 -0.9214 -0.9214 -0.7346 -0.7346 -0.4186 -0.4186 0.1391 0.1391 0.2760 0.2760 0.3824 0.3824 0.5606 0.5606 0.5849 0.5849 0.6028 0.6028 0.8497 0.8497 0.9857 0.9857 1.0332 1.0332 1.0614 1.0614 1.3601 1.3601 1.4171 1.4171 1.5547 1.5547 1.5810 1.5810 11.6406 11.6406 11.8687 11.8687 11.9694 11.9694 12.0551 12.0551 12.7863 12.7864 12.9003 12.9003 13.6430 13.6430 13.7109 13.7110 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 0.0000 0.0000 0.0000 0.0000 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 4.2121 ev ! total energy = -518.95627654 Ry Harris-Foulkes estimate = -518.95627654 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -237.69075138 Ry hartree contribution = 164.10334357 Ry xc contribution = -105.73333709 Ry ewald contribution = -339.63553164 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KAlF4.save init_run : 1.95s CPU 2.05s WALL ( 1 calls) electrons : 52.58s CPU 54.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.53s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 45.14s CPU 45.68s WALL ( 9 calls) sum_band : 6.39s CPU 6.47s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 1.02s CPU 1.06s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 342 calls) cegterg : 43.56s CPU 43.97s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.90s WALL ( 162 calls) addusdens : 0.75s CPU 0.76s WALL ( 9 calls) Called by *egterg: h_psi : 24.92s CPU 25.20s WALL ( 775 calls) s_psi : 2.57s CPU 2.57s WALL ( 775 calls) g_psi : 0.04s CPU 0.06s WALL ( 595 calls) cdiaghg : 12.04s CPU 12.17s WALL ( 757 calls) cegterg:over : 1.90s CPU 1.92s WALL ( 595 calls) cegterg:upda : 1.43s CPU 1.49s WALL ( 595 calls) cegterg:last : 0.54s CPU 0.51s WALL ( 162 calls) cdiaghg:chol : 0.74s CPU 0.73s WALL ( 757 calls) cdiaghg:inve : 0.53s CPU 0.55s WALL ( 757 calls) cdiaghg:para : 0.90s CPU 0.97s WALL ( 1514 calls) Called by h_psi: h_psi:vloc : 19.92s CPU 20.19s WALL ( 775 calls) h_psi:vnl : 4.90s CPU 4.91s WALL ( 775 calls) add_vuspsi : 2.42s CPU 2.50s WALL ( 775 calls) General routines calbec : 3.31s CPU 3.25s WALL ( 937 calls) fft : 0.08s CPU 0.12s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 21.88s CPU 22.26s WALL ( 208808 calls) interpolate : 0.03s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 7.23s CPU 7.55s WALL ( 209178 calls) PWSCF : 0m58.32s CPU 1m 3.54s WALL This run was terminated on: 19:24: 1 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=