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 31 19 5 1389 683 107 Max 32 20 6 1394 706 116 Sum 1137 717 213 50089 25009 4049 bravais-lattice index = 14 lattice parameter (alat) = 6.7218 a.u. unit-cell volume = 525.1822 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 6.721755 celldm(2)= 1.000000 celldm(3)= 1.729266 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 1.729266 ) 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 0.578280 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1445700), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2891400), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1445700), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2891400), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1445700), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2891400), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1445700), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2891400), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1445700), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2891400), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1445700), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2891400), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1445700), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2891400), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1445700), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2891400), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1445700), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2891400), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1445700), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2891400), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 50089 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 25009 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 192, 48) NL pseudopotentials 0.18 Mb ( 96, 124) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1393) G-vector shells 0.01 Mb ( 681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 192, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.97890, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 37.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 5.9 secs total energy = -259.19884087 Ry Harris-Foulkes estimate = -259.66638872 Ry estimated scf accuracy < 0.65151205 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 4.1 total cpu time spent up to now is 8.6 secs total energy = -259.36443685 Ry Harris-Foulkes estimate = -259.62108787 Ry estimated scf accuracy < 0.50980032 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -259.47200509 Ry Harris-Foulkes estimate = -259.47584007 Ry estimated scf accuracy < 0.00835663 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 5.6 total cpu time spent up to now is 13.6 secs total energy = -259.47455391 Ry Harris-Foulkes estimate = -259.47578894 Ry estimated scf accuracy < 0.00323020 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-06, avg # of iterations = 2.1 total cpu time spent up to now is 15.6 secs total energy = -259.47509211 Ry Harris-Foulkes estimate = -259.47510523 Ry estimated scf accuracy < 0.00003218 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-08, avg # of iterations = 3.3 total cpu time spent up to now is 17.9 secs total energy = -259.47509885 Ry Harris-Foulkes estimate = -259.47509947 Ry estimated scf accuracy < 0.00000436 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.9 secs total energy = -259.47509959 Ry Harris-Foulkes estimate = -259.47509950 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.7 total cpu time spent up to now is 22.2 secs total energy = -259.47509960 Ry Harris-Foulkes estimate = -259.47509962 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-11, avg # of iterations = 2.0 total cpu time spent up to now is 24.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3107 PWs) bands (ev): -24.1239 -24.1239 -20.2574 -20.2574 -18.9677 -18.9677 -17.7280 -17.7280 -17.7258 -17.7258 -7.6774 -7.6774 -7.4076 -7.4076 -7.3135 -7.3135 -3.1529 -3.1529 -3.1412 -3.1412 -1.4525 -1.4525 -0.7991 -0.7991 0.2824 0.2824 0.4564 0.4564 0.4888 0.4888 1.1831 1.1831 1.2209 1.2209 1.3962 1.3962 1.4515 1.4515 1.4661 1.4661 9.1706 9.1706 11.4975 11.4975 12.3331 12.3331 13.7711 13.7711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1446 ( 3142 PWs) bands (ev): -24.1236 -24.1236 -20.2570 -20.2570 -18.9677 -18.9677 -17.8204 -17.8204 -17.6336 -17.6336 -7.6760 -7.6760 -7.4066 -7.4066 -7.3129 -7.3129 -3.1553 -3.1553 -3.1435 -3.1435 -1.6630 -1.6630 -0.3672 -0.3672 0.2809 0.2809 0.4562 0.4562 0.4886 0.4886 1.1148 1.1148 1.1479 1.1479 1.1813 1.1813 1.4750 1.4750 1.5111 1.5111 9.6048 9.6048 11.5398 11.5398 11.9661 11.9661 13.0193 13.0193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2891 ( 3162 PWs) bands (ev): -24.1232 -24.1232 -20.2566 -20.2566 -18.9677 -18.9677 -17.8592 -17.8592 -17.5951 -17.5951 -7.6745 -7.6745 -7.4055 -7.4055 -7.3123 -7.3123 -3.1577 -3.1577 -3.1457 -3.1457 -1.7935 -1.7935 0.2762 0.2762 0.2795 0.2795 0.4523 0.4523 0.4885 0.4885 0.5375 0.5375 1.1105 1.1105 1.1504 1.1504 1.5112 1.5112 1.5474 1.5474 10.6417 10.6417 10.7746 10.7746 11.5832 11.5832 12.9822 12.9822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3133 PWs) bands (ev): -24.1138 -24.1138 -20.1889 -20.1889 -19.0188 -19.0188 -17.7426 -17.7426 -17.7179 -17.7179 -7.6913 -7.6913 -7.4397 -7.4397 -7.3299 -7.3299 -3.2077 -3.2077 -3.0800 -3.0800 -1.4090 -1.4090 -0.6975 -0.6975 0.0709 0.0709 0.3375 0.3375 0.3679 0.3679 1.1921 1.1921 1.2217 1.2217 1.2889 1.2889 1.4277 1.4277 1.5522 1.5522 9.5936 9.5936 11.7389 11.7389 12.4983 12.4983 13.5217 13.5217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1446 ( 3148 PWs) bands (ev): -24.1136 -24.1136 -20.1881 -20.1881 -19.0187 -19.0187 -17.8226 -17.8226 -17.6388 -17.6388 -7.6901 -7.6901 -7.4388 -7.4388 -7.3294 -7.3294 -3.1937 -3.1937 -3.0814 -3.0814 -1.5976 -1.5976 -0.3577 -0.3577 0.0644 0.0644 0.3427 0.3427 0.3737 0.3737 0.9724 0.9724 1.1549 1.1549 1.3898 1.3898 1.4510 1.4510 1.4963 1.4963 9.9819 9.9819 11.7551 11.7551 12.1864 12.1864 13.0602 13.0602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2891 ( 3154 PWs) bands (ev): -24.1133 -24.1133 -20.1872 -20.1872 -19.0187 -19.0187 -17.8606 -17.8606 -17.6017 -17.6017 -7.6888 -7.6888 -7.4379 -7.4379 -7.3289 -7.3289 -3.1794 -3.1794 -3.0828 -3.0828 -1.7257 -1.7257 -0.0068 -0.0068 0.0748 0.0748 0.3524 0.3524 0.4794 0.4794 0.5863 0.5863 1.1107 1.1107 1.3536 1.3536 1.4600 1.4600 1.5436 1.5436 10.9285 10.9285 11.0325 11.0325 11.8494 11.8494 13.0257 13.0257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3131 PWs) bands (ev): -24.0911 -24.0911 -19.9997 -19.9997 -19.1702 -19.1702 -17.7741 -17.7741 -17.7000 -17.7000 -7.7463 -7.7463 -7.5298 -7.5298 -7.3213 -7.3213 -3.3075 -3.3075 -2.9129 -2.9129 -1.2812 -1.2812 -0.5424 -0.5424 -0.3311 -0.3311 0.0653 0.0653 0.1041 0.1041 0.9980 0.9980 1.1933 1.1933 1.2485 1.2485 1.3801 1.3801 1.7432 1.7432 10.6522 10.6522 12.0632 12.0632 13.0067 13.0067 13.0700 13.0700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1446 ( 3147 PWs) bands (ev): -24.0909 -24.0909 -19.9980 -19.9980 -19.1699 -19.1699 -17.8301 -17.8301 -17.6468 -17.6468 -7.7451 -7.7451 -7.5282 -7.5282 -7.3209 -7.3209 -3.2720 -3.2720 -2.9123 -2.9123 -1.4313 -1.4313 -0.5075 -0.5075 -0.3092 -0.3092 0.0686 0.0686 0.2486 0.2486 0.9519 0.9519 1.1336 1.1336 1.2127 1.2127 1.4958 1.4958 1.6594 1.6594 10.9275 10.9275 12.0017 12.0017 12.7738 12.7738 13.1797 13.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2891 ( 3150 PWs) bands (ev): -24.0907 -24.0907 -19.9962 -19.9962 -19.1696 -19.1696 -17.8640 -17.8640 -17.6156 -17.6156 -7.7439 -7.7439 -7.5266 -7.5266 -7.3204 -7.3204 -3.2346 -3.2346 -2.9116 -2.9116 -1.5500 -1.5500 -0.5474 -0.5474 -0.2544 -0.2544 0.0688 0.0688 0.5385 0.5385 0.7222 0.7222 1.0692 1.0692 1.3167 1.3167 1.5377 1.5377 1.5650 1.5650 11.5606 11.5606 11.6139 11.6139 12.4723 12.4723 13.3278 13.3279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3123 PWs) bands (ev): -24.0727 -24.0727 -19.7451 -19.7451 -19.3963 -19.3963 -17.7982 -17.7982 -17.6856 -17.6856 -7.8215 -7.8215 -7.5781 -7.5781 -7.3045 -7.3045 -3.3572 -3.3572 -2.7552 -2.7552 -1.0859 -1.0859 -0.6975 -0.6975 -0.5660 -0.5660 -0.1802 -0.1802 0.0073 0.0073 0.8100 0.8100 1.1863 1.1863 1.2740 1.2740 1.3421 1.3421 1.8482 1.8482 11.8199 11.8199 12.2325 12.2325 12.6420 12.6420 13.2595 13.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1446 ( 3144 PWs) bands (ev): -24.0726 -24.0726 -19.7423 -19.7423 -19.3959 -19.3959 -17.8382 -17.8382 -17.6502 -17.6502 -7.8193 -7.8193 -7.5751 -7.5751 -7.3041 -7.3041 -3.3166 -3.3166 -2.7524 -2.7524 -1.2037 -1.2037 -0.8725 -0.8725 -0.5202 -0.5202 -0.1808 -0.1808 0.2727 0.2727 0.9448 0.9448 1.0832 1.0832 1.1183 1.1183 1.5032 1.5032 1.7414 1.7414 11.9096 11.9096 12.1698 12.1698 12.6082 12.6082 13.6580 13.6580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2891 ( 3136 PWs) bands (ev): -24.0725 -24.0725 -19.7394 -19.7394 -19.3955 -19.3955 -17.8670 -17.8670 -17.6258 -17.6258 -7.8170 -7.8170 -7.5719 -7.5719 -7.3037 -7.3037 -3.2732 -3.2732 -2.7496 -2.7496 -1.3104 -1.3104 -0.9934 -0.9934 -0.4920 -0.4920 -0.1817 -0.1817 0.6059 0.6059 0.8256 0.8256 1.0353 1.0353 1.1876 1.1876 1.5712 1.5712 1.5838 1.5838 12.0178 12.0178 12.0218 12.0219 12.8938 12.8938 13.7870 13.7871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3141 PWs) bands (ev): -24.1042 -24.1042 -20.1235 -20.1235 -19.0617 -19.0617 -17.7573 -17.7573 -17.7103 -17.7103 -7.7023 -7.7023 -7.4503 -7.4503 -7.3746 -7.3746 -3.4999 -3.4999 -2.7677 -2.7677 -1.3682 -1.3682 -0.6830 -0.6830 -0.0847 -0.0847 0.0030 0.0030 0.5680 0.5680 1.0082 1.0082 1.2083 1.2083 1.3651 1.3651 1.4268 1.4268 1.6102 1.6102 9.9673 9.9673 12.0433 12.0433 12.6248 12.6248 13.4353 13.4353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1446 ( 3153 PWs) bands (ev): -24.1040 -24.1040 -20.1224 -20.1224 -19.0617 -19.0617 -17.8243 -17.8243 -17.6447 -17.6447 -7.7014 -7.7014 -7.4495 -7.4495 -7.3743 -7.3743 -3.4776 -3.4776 -2.7700 -2.7700 -1.5458 -1.5458 -0.4421 -0.4421 -0.0839 -0.0839 0.0629 0.0629 0.5673 0.5673 0.7871 0.7871 1.3526 1.3526 1.3808 1.3808 1.4303 1.4303 1.4887 1.4887 10.3219 10.3219 12.0779 12.0779 12.3094 12.3094 13.1013 13.1014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2891 ( 3150 PWs) bands (ev): -24.1037 -24.1037 -20.1213 -20.1213 -19.0616 -19.0616 -17.8600 -17.8600 -17.6103 -17.6103 -7.7004 -7.7004 -7.4487 -7.4487 -7.3740 -7.3740 -3.4547 -3.4547 -2.7723 -2.7723 -1.6708 -1.6708 -0.2784 -0.2784 -0.0830 -0.0830 0.2386 0.2386 0.5582 0.5582 0.5737 0.5737 1.3091 1.3091 1.3678 1.3678 1.4314 1.4314 1.4960 1.4960 11.2225 11.2225 11.2734 11.2734 12.1139 12.1139 13.0428 13.0428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3147 PWs) bands (ev): -24.0824 -24.0824 -19.9440 -19.9440 -19.1918 -19.1918 -17.7895 -17.7895 -17.6930 -17.6930 -7.7530 -7.7530 -7.5261 -7.5261 -7.3935 -7.3935 -3.7579 -3.7579 -2.4371 -2.4371 -1.2519 -1.2519 -0.8372 -0.8372 -0.4209 -0.4209 -0.1356 -0.1356 0.5264 0.5264 0.9078 0.9078 1.0062 1.0062 1.3095 1.3095 1.5178 1.5178 1.7552 1.7552 10.9193 10.9193 12.4539 12.4539 13.1166 13.1166 13.1875 13.1875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1446 ( 3138 PWs) bands (ev): -24.0823 -24.0823 -19.9422 -19.9422 -19.1916 -19.1916 -17.8307 -17.8307 -17.6546 -17.6546 -7.7521 -7.7521 -7.5248 -7.5248 -7.3931 -7.3931 -3.7273 -3.7273 -2.4348 -2.4348 -1.4046 -1.4046 -0.7776 -0.7776 -0.4830 -0.4830 0.0579 0.0579 0.5067 0.5067 0.7704 0.7704 1.1831 1.1831 1.3487 1.3487 1.4647 1.4647 1.6629 1.6629 11.1843 11.1843 12.3796 12.3796 12.8988 12.8988 13.2576 13.2576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2891 ( 3152 PWs) bands (ev): -24.0821 -24.0821 -19.9404 -19.9404 -19.1915 -19.1915 -17.8590 -17.8590 -17.6293 -17.6293 -7.7512 -7.7512 -7.5237 -7.5237 -7.3927 -7.3927 -3.6956 -3.6956 -2.4320 -2.4320 -1.5218 -1.5218 -0.7465 -0.7465 -0.5284 -0.5284 0.2404 0.2404 0.4733 0.4733 0.7490 0.7490 1.2904 1.2904 1.3016 1.3016 1.4700 1.4700 1.5513 1.5513 11.8386 11.8386 11.8791 11.8791 12.6704 12.6704 13.3386 13.3386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3126 PWs) bands (ev): -24.0648 -24.0648 -19.7034 -19.7034 -19.3940 -19.3940 -17.8145 -17.8145 -17.6791 -17.6791 -7.8291 -7.8291 -7.5713 -7.5713 -7.3852 -7.3852 -3.8872 -3.8872 -2.2171 -2.2171 -1.0889 -1.0889 -1.0703 -1.0703 -0.7392 -0.7392 -0.0399 -0.0399 0.3224 0.3224 0.8641 0.8641 0.8979 0.8979 1.2811 1.2811 1.5579 1.5579 1.8367 1.8367 12.0322 12.0322 12.5849 12.5849 12.8245 12.8245 13.3111 13.3111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1446 ( 3123 PWs) bands (ev): -24.0647 -24.0647 -19.7009 -19.7009 -19.3937 -19.3937 -17.8385 -17.8385 -17.6593 -17.6593 -7.8271 -7.8271 -7.5690 -7.5690 -7.3852 -7.3852 -3.8565 -3.8565 -2.2076 -2.2076 -1.1960 -1.1960 -1.0538 -1.0538 -0.8764 -0.8764 0.1582 0.1582 0.3416 0.3416 0.8224 0.8224 1.0222 1.0222 1.3267 1.3267 1.4863 1.4863 1.7414 1.7414 12.1538 12.1538 12.5168 12.5168 12.7473 12.7473 13.6138 13.6138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2891 ( 3128 PWs) bands (ev): -24.0647 -24.0647 -19.6984 -19.6984 -19.3933 -19.3933 -17.8583 -17.8583 -17.6439 -17.6439 -7.8251 -7.8251 -7.5668 -7.5668 -7.3852 -7.3852 -3.8244 -3.8244 -2.1964 -2.1964 -1.2948 -1.2948 -1.0492 -1.0492 -0.9695 -0.9695 0.3151 0.3151 0.3501 0.3501 0.8524 0.8524 1.1719 1.1719 1.2750 1.2750 1.4654 1.4654 1.6046 1.6046 12.2692 12.2692 12.4345 12.4345 12.8635 12.8635 13.8268 13.8734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3149 PWs) bands (ev): -24.0629 -24.0629 -19.7941 -19.7941 -19.2638 -19.2638 -17.8253 -17.8253 -17.6772 -17.6772 -7.7893 -7.7893 -7.5431 -7.5431 -7.5026 -7.5026 -4.2286 -4.2286 -1.9052 -1.9052 -1.3258 -1.3258 -1.1727 -1.1727 -0.6413 -0.6413 -0.1217 -0.1217 0.7144 0.7144 0.8310 0.8310 0.9613 0.9613 1.2082 1.2082 1.6673 1.6673 1.7977 1.7977 11.5969 11.5969 13.2949 13.2949 13.4129 13.4129 13.4718 13.4718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1446 ( 3135 PWs) bands (ev): -24.0628 -24.0628 -19.7923 -19.7923 -19.2638 -19.2638 -17.8370 -17.8370 -17.6687 -17.6687 -7.7892 -7.7892 -7.5431 -7.5431 -7.5018 -7.5018 -4.1966 -4.1966 -1.9073 -1.9073 -1.3528 -1.3528 -1.2606 -1.2606 -0.6267 -0.6267 -0.0640 -0.0640 0.6759 0.6759 0.8281 0.8281 1.1420 1.1420 1.2238 1.2238 1.6390 1.6390 1.6761 1.6761 11.8042 11.8042 13.0584 13.0584 13.3892 13.3892 13.4962 13.4962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2891 ( 3138 PWs) bands (ev): -24.0627 -24.0627 -19.7906 -19.7906 -19.2637 -19.2637 -17.8477 -17.8477 -17.6612 -17.6612 -7.7892 -7.7892 -7.5431 -7.5431 -7.5010 -7.5010 -4.1634 -4.1634 -1.9093 -1.9093 -1.4247 -1.4247 -1.2881 -1.2881 -0.6120 -0.6120 -0.0616 -0.0616 0.7745 0.7745 0.8256 0.8256 1.2335 1.2335 1.2854 1.2854 1.4886 1.4886 1.6205 1.6205 12.3808 12.3808 12.3876 12.3876 13.3529 13.3529 13.5303 13.5303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3134 PWs) bands (ev): -24.0470 -24.0470 -19.5999 -19.5999 -19.3944 -19.3944 -17.8552 -17.8552 -17.6645 -17.6645 -7.8565 -7.8565 -7.6033 -7.6033 -7.4993 -7.4993 -4.4919 -4.4919 -1.6373 -1.6373 -1.5828 -1.5828 -1.0657 -1.0657 -0.8620 -0.8620 -0.0489 -0.0489 0.6372 0.6372 0.7437 0.7437 1.0658 1.0658 1.1634 1.1634 1.7234 1.7234 1.8153 1.8153 12.4113 12.4113 13.2723 13.2723 13.3170 13.3170 13.7894 13.7894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1446 ( 3127 PWs) bands (ev): -24.0470 -24.0470 -19.5984 -19.5984 -19.3943 -19.3943 -17.8475 -17.8475 -17.6757 -17.6757 -7.8562 -7.8562 -7.6037 -7.6037 -7.4998 -7.4998 -4.4591 -4.4591 -1.6275 -1.6275 -1.5796 -1.5796 -1.1416 -1.1416 -0.8986 -0.8986 -0.0777 -0.0777 0.7183 0.7183 0.8205 0.8205 1.1184 1.1184 1.1836 1.1836 1.6564 1.6564 1.7464 1.7464 12.4823 12.4823 13.0896 13.0896 13.3769 13.3769 13.8096 13.8096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2891 ( 3112 PWs) bands (ev): -24.0469 -24.0469 -19.5969 -19.5969 -19.3941 -19.3941 -17.8387 -17.8387 -17.6880 -17.6880 -7.8560 -7.8560 -7.6041 -7.6041 -7.5002 -7.5002 -4.4250 -4.4250 -1.6166 -1.6166 -1.5748 -1.5748 -1.2304 -1.2304 -0.9218 -0.9218 -0.0994 -0.0994 0.7893 0.7893 0.9144 0.9144 1.1768 1.1768 1.2120 1.2120 1.5531 1.5531 1.6812 1.6812 12.6531 12.6531 12.8525 12.8525 13.4042 13.4042 13.7311 13.7312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3112 PWs) bands (ev): -24.0327 -24.0327 -19.4888 -19.4888 -19.4179 -19.4179 -17.8927 -17.8927 -17.6526 -17.6526 -7.9030 -7.9030 -7.6920 -7.6920 -7.4942 -7.4942 -4.8424 -4.8424 -1.9423 -1.9423 -1.2223 -1.2223 -1.0476 -1.0476 -0.9885 -0.9885 -0.0181 -0.0181 0.5676 0.5676 0.9200 0.9200 0.9484 0.9484 1.3066 1.3066 1.7624 1.7624 1.7992 1.7992 12.8208 12.8208 13.2127 13.2127 13.6654 13.6654 13.8075 13.8075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1446 ( 3132 PWs) bands (ev): -24.0327 -24.0327 -19.4884 -19.4884 -19.4179 -19.4179 -17.8653 -17.8653 -17.6827 -17.6827 -7.9049 -7.9049 -7.6941 -7.6941 -7.4964 -7.4964 -4.8045 -4.8045 -1.9319 -1.9319 -1.2229 -1.2229 -1.0607 -1.0607 -0.9614 -0.9614 -0.2621 -0.2621 0.8017 0.8017 0.9195 0.9195 0.9633 0.9633 1.3071 1.3071 1.7406 1.7406 1.7666 1.7666 12.6886 12.6886 13.1513 13.1513 13.5152 13.5152 13.6647 13.6647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2891 ( 3126 PWs) bands (ev): -24.0327 -24.0327 -19.4879 -19.4879 -19.4178 -19.4178 -17.8229 -17.8229 -17.7277 -17.7277 -7.9068 -7.9068 -7.6961 -7.6961 -7.4985 -7.4985 -4.7653 -4.7653 -1.9213 -1.9213 -1.2234 -1.2234 -1.0865 -1.0865 -0.9335 -0.9335 -0.4104 -0.4104 0.8877 0.8877 0.9175 0.9175 1.0466 1.0466 1.3077 1.3077 1.7052 1.7052 1.7438 1.7438 12.5635 12.5635 13.1151 13.1151 13.3553 13.3553 13.5491 13.5492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3877 ev ! total energy = -259.47509960 Ry Harris-Foulkes estimate = -259.47509960 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -117.30684413 Ry hartree contribution = 81.36049165 Ry xc contribution = -52.86839333 Ry ewald contribution = -170.66035379 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KAlF4.save init_run : 0.80s CPU 0.90s WALL ( 1 calls) electrons : 20.46s CPU 20.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.26s CPU 17.69s WALL ( 9 calls) sum_band : 2.66s CPU 2.73s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.52s CPU 0.53s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 570 calls) cegterg : 16.56s CPU 16.87s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.64s WALL ( 270 calls) addusdens : 0.36s CPU 0.37s WALL ( 9 calls) Called by *egterg: h_psi : 9.01s CPU 9.16s WALL ( 1195 calls) s_psi : 0.66s CPU 0.65s WALL ( 1195 calls) g_psi : 0.04s CPU 0.03s WALL ( 895 calls) cdiaghg : 5.70s CPU 5.88s WALL ( 1165 calls) cegterg:over : 0.49s CPU 0.53s WALL ( 895 calls) cegterg:upda : 0.41s CPU 0.41s WALL ( 895 calls) cegterg:last : 0.16s CPU 0.17s WALL ( 270 calls) cdiaghg:chol : 0.30s CPU 0.34s WALL ( 1165 calls) cdiaghg:inve : 0.17s CPU 0.21s WALL ( 1165 calls) cdiaghg:para : 0.34s CPU 0.33s WALL ( 2330 calls) Called by h_psi: h_psi:vloc : 7.40s CPU 7.54s WALL ( 1195 calls) h_psi:vnl : 1.57s CPU 1.59s WALL ( 1195 calls) add_vuspsi : 0.79s CPU 0.77s WALL ( 1195 calls) General routines calbec : 0.98s CPU 1.04s WALL ( 1465 calls) fft : 0.05s CPU 0.06s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 8.12s CPU 8.29s WALL ( 172752 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 4.06s CPU 4.24s WALL ( 173122 calls) PWSCF : 24.31s CPU 25.97s WALL This run was terminated on: 19:23:23 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=