Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:33 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1946 848 126 Max 39 23 7 1953 875 131 Sum 2791 1627 451 140301 62067 9157 bravais-lattice index = 14 lattice parameter (alat) = 11.1777 a.u. unit-cell volume = 1424.7701 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.177729 celldm(2)= 1.000000 celldm(3)= 1.178022 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.178022 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.848881 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 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 0.2122201), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4244403), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2122201), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4244403), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2122201), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4244403), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2122201), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4244403), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2122201), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4244403), wk = 0.0600000 k( 16) = ( 0.0000000 0.2309401 -0.2122201), wk = 0.0600000 k( 17) = ( 0.0000000 0.4618802 -0.2122201), wk = 0.0600000 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 = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0600000 Dense grid: 140301 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 62067 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 224, 100) NL pseudopotentials 0.49 Mb ( 112, 288) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1953) G-vector shells 0.01 Mb ( 876) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 224, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.88 Mb ( 288, 2, 100) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.92460, renormalised to 84.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 20.0 secs total energy = -470.79238298 Ry Harris-Foulkes estimate = -472.73995036 Ry estimated scf accuracy < 2.57883632 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.6 total cpu time spent up to now is 32.8 secs total energy = -471.10941377 Ry Harris-Foulkes estimate = -473.06529624 Ry estimated scf accuracy < 4.35781317 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 3.7 total cpu time spent up to now is 42.7 secs total energy = -472.00851699 Ry Harris-Foulkes estimate = -472.02999481 Ry estimated scf accuracy < 0.05002587 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 9.7 total cpu time spent up to now is 58.7 secs total energy = -472.03215578 Ry Harris-Foulkes estimate = -472.03486990 Ry estimated scf accuracy < 0.00742607 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-06, avg # of iterations = 7.4 total cpu time spent up to now is 72.8 secs total energy = -472.03374760 Ry Harris-Foulkes estimate = -472.03397151 Ry estimated scf accuracy < 0.00050366 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-07, avg # of iterations = 3.7 total cpu time spent up to now is 82.0 secs total energy = -472.03381796 Ry Harris-Foulkes estimate = -472.03384370 Ry estimated scf accuracy < 0.00005851 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-08, avg # of iterations = 3.0 total cpu time spent up to now is 90.4 secs total energy = -472.03383011 Ry Harris-Foulkes estimate = -472.03383006 Ry estimated scf accuracy < 0.00000130 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 4.0 total cpu time spent up to now is 102.3 secs total energy = -472.03383118 Ry Harris-Foulkes estimate = -472.03383140 Ry estimated scf accuracy < 0.00000060 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-10, avg # of iterations = 3.0 total cpu time spent up to now is 109.5 secs total energy = -472.03383123 Ry Harris-Foulkes estimate = -472.03383125 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-11, avg # of iterations = 4.0 total cpu time spent up to now is 120.8 secs total energy = -472.03383130 Ry Harris-Foulkes estimate = -472.03383130 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 1.0 total cpu time spent up to now is 126.9 secs total energy = -472.03383129 Ry Harris-Foulkes estimate = -472.03383130 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 136.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7781 PWs) bands (ev): -24.5451 -24.5451 -24.5309 -24.5309 -24.0428 -24.0428 -23.7918 -23.7918 -17.7224 -17.7224 -17.7185 -17.7185 -14.3015 -14.3015 -14.2919 -14.2919 -14.2787 -14.2787 -14.2695 -14.2695 -8.2662 -8.2662 -8.2426 -8.2426 -8.0345 -8.0345 -8.0151 -8.0151 -7.9978 -7.9978 -7.9931 -7.9931 -7.9522 -7.9522 -7.6560 -7.6560 -7.4796 -7.4796 -7.4682 -7.4682 -7.2866 -7.2866 -7.2004 -7.2004 -4.9856 -4.9856 -4.4573 -4.4573 -1.6152 -1.6152 -1.5819 -1.5819 -1.5735 -1.5735 -1.3144 -1.3144 -1.2915 -1.2915 -1.1580 -1.1580 1.2489 1.2489 1.2592 1.2592 1.3807 1.3807 1.3902 1.3902 2.5219 2.5219 2.5316 2.5316 2.7142 2.7142 2.7283 2.7283 3.4976 3.4976 3.5753 3.5753 3.7496 3.7496 4.3746 4.3746 9.5391 9.5391 9.7147 9.7147 9.7217 9.7217 10.7258 10.7258 10.8798 10.8798 10.9085 10.9085 11.2673 11.2673 11.3902 11.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2122 ( 7727 PWs) bands (ev): -24.5447 -24.5447 -24.5311 -24.5311 -24.0410 -24.0410 -23.7937 -23.7937 -17.7264 -17.7264 -17.7152 -17.7152 -14.2985 -14.2985 -14.2890 -14.2890 -14.2816 -14.2816 -14.2723 -14.2723 -8.2653 -8.2653 -8.2405 -8.2405 -8.0142 -8.0142 -7.9988 -7.9988 -7.9946 -7.9946 -7.9766 -7.9766 -7.9127 -7.9127 -7.6580 -7.6580 -7.4782 -7.4782 -7.4775 -7.4775 -7.3047 -7.3047 -7.2861 -7.2861 -4.9334 -4.9334 -4.5021 -4.5021 -1.6282 -1.6282 -1.5540 -1.5540 -1.5420 -1.5420 -1.3452 -1.3452 -1.3235 -1.3235 -1.1944 -1.1944 1.2410 1.2410 1.2515 1.2515 1.3920 1.3920 1.4015 1.4015 2.5164 2.5164 2.5265 2.5265 2.7270 2.7270 2.7406 2.7406 3.5059 3.5059 3.5668 3.5668 3.8886 3.8886 4.3770 4.3770 9.6124 9.6124 9.6455 9.6455 9.6525 9.6525 10.4158 10.4158 10.9290 10.9291 10.9546 10.9546 11.1458 11.1458 11.4508 11.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4244 ( 7732 PWs) bands (ev): -24.5444 -24.5444 -24.5313 -24.5313 -24.0393 -24.0393 -23.7957 -23.7957 -17.7288 -17.7288 -17.7134 -17.7134 -14.2937 -14.2937 -14.2863 -14.2863 -14.2843 -14.2843 -14.2770 -14.2770 -8.2635 -8.2635 -8.2390 -8.2390 -8.0052 -8.0052 -7.9999 -7.9999 -7.9961 -7.9961 -7.9614 -7.9614 -7.7734 -7.7734 -7.6841 -7.6841 -7.5319 -7.5319 -7.4768 -7.4768 -7.4042 -7.4042 -7.2857 -7.2857 -4.8725 -4.8725 -4.5577 -4.5577 -1.6419 -1.6419 -1.5100 -1.5100 -1.4961 -1.4961 -1.3898 -1.3898 -1.3699 -1.3699 -1.2309 -1.2309 1.2341 1.2341 1.2447 1.2447 1.4023 1.4023 1.4118 1.4118 2.5114 2.5114 2.5218 2.5218 2.7392 2.7392 2.7524 2.7524 3.5177 3.5177 3.5548 3.5548 4.0467 4.0467 4.3620 4.3620 9.5841 9.5841 9.5939 9.5939 9.7792 9.7792 9.9949 9.9949 10.9435 10.9435 10.9652 10.9652 11.2869 11.2869 11.2950 11.2950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7733 PWs) bands (ev): -24.5431 -24.5431 -24.5316 -24.5316 -24.0427 -24.0427 -23.7923 -23.7923 -17.7225 -17.7225 -17.7207 -17.7207 -14.3038 -14.3038 -14.3005 -14.3005 -14.2821 -14.2821 -14.2713 -14.2713 -8.2684 -8.2684 -8.2322 -8.2322 -8.0621 -8.0621 -8.0103 -8.0103 -7.9710 -7.9710 -7.9596 -7.9596 -7.8932 -7.8932 -7.6630 -7.6630 -7.4996 -7.4996 -7.4727 -7.4727 -7.3148 -7.3148 -7.1955 -7.1955 -4.8475 -4.8475 -4.5615 -4.5615 -1.5609 -1.5609 -1.5445 -1.5445 -1.4884 -1.4884 -1.4053 -1.4053 -1.3122 -1.3122 -1.2027 -1.2027 1.2287 1.2287 1.2765 1.2765 1.2834 1.2834 1.3833 1.3833 2.5100 2.5100 2.5254 2.5254 2.5608 2.5608 2.6806 2.6806 3.4107 3.4107 3.4932 3.4932 3.8734 3.8734 4.3128 4.3128 9.5948 9.5948 9.7627 9.7627 9.8489 9.8489 10.8462 10.8462 11.0084 11.0084 11.0790 11.0790 11.2053 11.2053 11.4482 11.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2122 ( 7745 PWs) bands (ev): -24.5428 -24.5428 -24.5318 -24.5318 -24.0410 -24.0410 -23.7943 -23.7943 -17.7257 -17.7257 -17.7182 -17.7182 -14.3003 -14.3003 -14.2984 -14.2984 -14.2833 -14.2833 -14.2753 -14.2753 -8.2636 -8.2636 -8.2299 -8.2299 -8.0335 -8.0335 -8.0083 -8.0083 -7.9722 -7.9722 -7.9584 -7.9584 -7.8448 -7.8448 -7.6596 -7.6596 -7.4963 -7.4963 -7.4811 -7.4811 -7.3214 -7.3214 -7.2817 -7.2817 -4.8206 -4.8206 -4.5852 -4.5852 -1.5785 -1.5785 -1.5517 -1.5517 -1.4753 -1.4753 -1.4277 -1.4277 -1.3083 -1.3083 -1.2245 -1.2245 1.2376 1.2376 1.2710 1.2710 1.2769 1.2769 1.3959 1.3959 2.4950 2.4950 2.5287 2.5287 2.5857 2.5857 2.6818 2.6818 3.4195 3.4195 3.4855 3.4855 3.9868 3.9868 4.3312 4.3312 9.4771 9.4771 9.7557 9.7557 9.8902 9.8902 10.5089 10.5089 11.0395 11.0395 11.1917 11.1917 11.2770 11.2770 11.4332 11.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4244 ( 7754 PWs) bands (ev): -24.5426 -24.5426 -24.5320 -24.5320 -24.0392 -24.0392 -23.7963 -23.7963 -17.7284 -17.7284 -17.7162 -17.7162 -14.2963 -14.2963 -14.2941 -14.2941 -14.2857 -14.2857 -14.2809 -14.2809 -8.2588 -8.2588 -8.2284 -8.2284 -8.0155 -8.0155 -7.9989 -7.9989 -7.9715 -7.9715 -7.9532 -7.9532 -7.7682 -7.7682 -7.6489 -7.6489 -7.5194 -7.5194 -7.4849 -7.4849 -7.4029 -7.4029 -7.3077 -7.3077 -4.7762 -4.7762 -4.6301 -4.6301 -1.5738 -1.5738 -1.5117 -1.5117 -1.5058 -1.5058 -1.4196 -1.4196 -1.3514 -1.3514 -1.2531 -1.2531 1.2210 1.2210 1.2686 1.2686 1.2993 1.2993 1.4013 1.4013 2.5028 2.5028 2.5167 2.5167 2.5843 2.5843 2.7013 2.7013 3.4374 3.4374 3.4700 3.4700 4.1235 4.1235 4.3267 4.3267 9.5482 9.5482 9.6429 9.6429 9.9587 9.9587 10.1422 10.1422 11.0709 11.0709 11.1279 11.1280 11.3761 11.3761 11.4006 11.4006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7781 PWs) bands (ev): -24.5391 -24.5391 -24.5336 -24.5336 -24.0427 -24.0427 -23.7932 -23.7932 -17.7283 -17.7283 -17.7187 -17.7187 -14.3158 -14.3158 -14.3077 -14.3077 -14.2902 -14.2902 -14.2694 -14.2694 -8.2661 -8.2661 -8.2207 -8.2207 -8.0654 -8.0654 -8.0035 -8.0035 -7.9660 -7.9660 -7.9319 -7.9319 -7.8139 -7.8139 -7.6690 -7.6690 -7.5204 -7.5204 -7.4678 -7.4678 -7.3349 -7.3349 -7.1812 -7.1812 -4.7992 -4.7992 -4.5520 -4.5520 -1.6602 -1.6602 -1.5013 -1.5013 -1.4082 -1.4082 -1.3358 -1.3358 -1.3237 -1.3237 -1.2608 -1.2608 1.0685 1.0685 1.2390 1.2390 1.3358 1.3358 1.3770 1.3770 2.2070 2.2070 2.5319 2.5319 2.5861 2.5861 2.5902 2.5902 3.2879 3.2879 3.3626 3.3626 4.0705 4.0705 4.1954 4.1954 9.4743 9.4743 9.8629 9.8629 10.2581 10.2581 10.8509 10.8509 11.3145 11.3145 11.3637 11.3637 11.3744 11.3744 11.8765 11.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2122 ( 7761 PWs) bands (ev): -24.5390 -24.5390 -24.5337 -24.5337 -24.0409 -24.0409 -23.7952 -23.7952 -17.7265 -17.7265 -17.7213 -17.7213 -14.3119 -14.3119 -14.3032 -14.3032 -14.2927 -14.2927 -14.2747 -14.2747 -8.2584 -8.2584 -8.2182 -8.2182 -8.0478 -8.0478 -7.9943 -7.9943 -7.9666 -7.9666 -7.9349 -7.9349 -7.7823 -7.7823 -7.6499 -7.6499 -7.5096 -7.5096 -7.4822 -7.4822 -7.3424 -7.3424 -7.2551 -7.2551 -4.8046 -4.8046 -4.5529 -4.5529 -1.6634 -1.6634 -1.5241 -1.5241 -1.4384 -1.4384 -1.3286 -1.3286 -1.3048 -1.3048 -1.2791 -1.2791 1.0956 1.0956 1.2272 1.2272 1.3290 1.3290 1.3821 1.3821 2.2558 2.2558 2.5365 2.5365 2.5460 2.5460 2.5868 2.5868 3.2960 3.2960 3.3573 3.3573 4.1272 4.1272 4.2571 4.2571 9.4478 9.4478 9.8353 9.8353 10.1873 10.1873 10.7813 10.7813 11.2965 11.2965 11.3548 11.3548 11.5802 11.5802 11.6886 11.6887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4244 ( 7762 PWs) bands (ev): -24.5389 -24.5389 -24.5337 -24.5337 -24.0390 -24.0390 -23.7972 -23.7972 -17.7269 -17.7269 -17.7217 -17.7217 -14.3048 -14.3048 -14.3005 -14.3005 -14.2933 -14.2933 -14.2835 -14.2835 -8.2514 -8.2514 -8.2162 -8.2162 -8.0328 -8.0328 -7.9808 -7.9808 -7.9623 -7.9623 -7.9365 -7.9365 -7.7547 -7.7547 -7.6045 -7.6045 -7.5078 -7.5078 -7.4843 -7.4843 -7.3995 -7.3995 -7.3121 -7.3121 -4.7970 -4.7970 -4.5713 -4.5713 -1.6322 -1.6322 -1.5176 -1.5176 -1.4382 -1.4382 -1.3689 -1.3689 -1.3201 -1.3201 -1.3069 -1.3069 1.1266 1.1266 1.2097 1.2097 1.3290 1.3290 1.3823 1.3823 2.3177 2.3177 2.4903 2.4903 2.5273 2.5273 2.5991 2.5991 3.3227 3.3227 3.3362 3.3362 4.2153 4.2153 4.2848 4.2848 9.6510 9.6510 9.7424 9.7424 9.9907 9.9907 10.6961 10.6961 11.0994 11.0994 11.3501 11.3501 11.7209 11.7209 11.7527 11.7528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7734 PWs) bands (ev): -24.5401 -24.5401 -24.5330 -24.5330 -24.0427 -24.0427 -23.7930 -23.7930 -17.7255 -17.7255 -17.7208 -17.7208 -14.3126 -14.3126 -14.3019 -14.3019 -14.2924 -14.2924 -14.2713 -14.2713 -8.2656 -8.2656 -8.2256 -8.2256 -8.0603 -8.0603 -8.0030 -8.0030 -7.9633 -7.9633 -7.9442 -7.9442 -7.8287 -7.8287 -7.6664 -7.6664 -7.5151 -7.5151 -7.4715 -7.4715 -7.3339 -7.3339 -7.1856 -7.1856 -4.6879 -4.6879 -4.6759 -4.6759 -1.6181 -1.6181 -1.5251 -1.5251 -1.3876 -1.3876 -1.3681 -1.3681 -1.3493 -1.3493 -1.2433 -1.2433 1.1517 1.1517 1.1976 1.1976 1.2916 1.2916 1.4057 1.4057 2.2840 2.2840 2.5112 2.5112 2.5507 2.5507 2.6486 2.6486 3.3073 3.3073 3.3785 3.3785 4.0241 4.0241 4.2290 4.2290 9.4870 9.4870 9.9216 9.9216 10.0803 10.0803 10.9725 10.9725 11.0707 11.0707 11.3400 11.3400 11.4912 11.4912 11.6375 11.6376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2122 ( 7746 PWs) bands (ev): -24.5399 -24.5399 -24.5331 -24.5331 -24.0409 -24.0409 -23.7950 -23.7950 -17.7265 -17.7265 -17.7205 -17.7205 -14.3090 -14.3090 -14.3010 -14.3010 -14.2923 -14.2923 -14.2755 -14.2755 -8.2593 -8.2593 -8.2226 -8.2226 -8.0440 -8.0440 -7.9965 -7.9965 -7.9588 -7.9588 -7.9436 -7.9436 -7.7960 -7.7960 -7.6519 -7.6519 -7.5098 -7.5098 -7.4806 -7.4806 -7.3416 -7.3416 -7.2606 -7.2606 -4.7022 -4.7022 -4.6685 -4.6685 -1.6090 -1.6090 -1.5129 -1.5129 -1.4220 -1.4220 -1.3951 -1.3951 -1.3329 -1.3329 -1.2680 -1.2680 1.1658 1.1658 1.1999 1.1999 1.2927 1.2927 1.4016 1.4016 2.3256 2.3256 2.5019 2.5019 2.5446 2.5446 2.6320 2.6320 3.3186 3.3186 3.3707 3.3707 4.1120 4.1120 4.2606 4.2606 9.4852 9.4852 9.8931 9.8931 10.0924 10.0924 10.7638 10.7638 10.9842 10.9842 11.3586 11.3586 11.6464 11.6464 11.6728 11.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4244 ( 7736 PWs) bands (ev): -24.5398 -24.5398 -24.5332 -24.5332 -24.0391 -24.0391 -23.7970 -23.7970 -17.7275 -17.7275 -17.7203 -17.7203 -14.3055 -14.3055 -14.2987 -14.2987 -14.2914 -14.2914 -14.2817 -14.2817 -8.2530 -8.2530 -8.2199 -8.2199 -8.0301 -8.0301 -7.9885 -7.9885 -7.9562 -7.9562 -7.9420 -7.9420 -7.7567 -7.7567 -7.6112 -7.6112 -7.5034 -7.5034 -7.4904 -7.4904 -7.3945 -7.3945 -7.3205 -7.3205 -4.7131 -4.7131 -4.6651 -4.6651 -1.6016 -1.6016 -1.4809 -1.4809 -1.4514 -1.4514 -1.4393 -1.4393 -1.3163 -1.3163 -1.2974 -1.2974 1.1797 1.1797 1.2032 1.2032 1.2922 1.2922 1.3977 1.3977 2.3850 2.3850 2.4988 2.4988 2.5068 2.5068 2.6234 2.6234 3.3363 3.3363 3.3566 3.3566 4.2126 4.2126 4.2802 4.2802 9.5926 9.5926 9.7076 9.7076 10.1473 10.1473 10.5230 10.5230 11.1586 11.1586 11.1845 11.1845 11.5549 11.5549 11.6320 11.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7766 PWs) bands (ev): -24.5372 -24.5372 -24.5349 -24.5349 -24.0427 -24.0427 -23.7934 -23.7934 -17.7271 -17.7271 -17.7210 -17.7210 -14.3197 -14.3197 -14.3031 -14.3031 -14.2922 -14.2922 -14.2758 -14.2758 -8.2610 -8.2610 -8.2275 -8.2275 -8.0536 -8.0536 -7.9946 -7.9946 -7.9697 -7.9697 -7.9418 -7.9418 -7.8023 -7.8023 -7.6535 -7.6535 -7.5117 -7.5117 -7.4715 -7.4715 -7.3421 -7.3421 -7.1789 -7.1789 -4.7479 -4.7479 -4.5857 -4.5857 -1.7237 -1.7237 -1.4819 -1.4819 -1.4129 -1.4129 -1.3302 -1.3302 -1.2735 -1.2735 -1.2556 -1.2556 1.0918 1.0918 1.1667 1.1667 1.2783 1.2783 1.4366 1.4366 2.1463 2.1463 2.5007 2.5007 2.5159 2.5159 2.6583 2.6583 3.2551 3.2551 3.2958 3.2958 4.1410 4.1410 4.1496 4.1496 9.3883 9.3883 10.0098 10.0098 10.2685 10.2685 11.0085 11.0085 11.1760 11.1760 11.4507 11.4507 11.7354 11.7354 11.9485 11.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2122 ( 7746 PWs) bands (ev): -24.5372 -24.5372 -24.5348 -24.5348 -24.0408 -24.0408 -23.7954 -23.7954 -17.7268 -17.7268 -17.7222 -17.7222 -14.3166 -14.3166 -14.3021 -14.3021 -14.2931 -14.2931 -14.2784 -14.2784 -8.2553 -8.2553 -8.2230 -8.2230 -8.0459 -8.0459 -7.9877 -7.9877 -7.9618 -7.9618 -7.9380 -7.9380 -7.7768 -7.7768 -7.6326 -7.6326 -7.5059 -7.5059 -7.4811 -7.4811 -7.3494 -7.3494 -7.2493 -7.2493 -4.7515 -4.7515 -4.5968 -4.5968 -1.6882 -1.6882 -1.4811 -1.4811 -1.4116 -1.4116 -1.3658 -1.3658 -1.2982 -1.2982 -1.2787 -1.2787 1.1116 1.1116 1.1682 1.1682 1.2887 1.2887 1.4226 1.4226 2.1994 2.1994 2.4959 2.4959 2.5208 2.5208 2.6113 2.6113 3.2628 3.2628 3.2919 3.2919 4.1882 4.1882 4.2133 4.2133 9.4691 9.4691 10.0028 10.0028 10.2262 10.2262 10.9942 10.9942 11.1388 11.1388 11.2187 11.2187 11.7711 11.7711 11.8482 11.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4244 ( 7756 PWs) bands (ev): -24.5371 -24.5371 -24.5349 -24.5349 -24.0390 -24.0390 -23.7975 -23.7975 -17.7259 -17.7259 -17.7239 -17.7239 -14.3121 -14.3121 -14.3034 -14.3034 -14.2919 -14.2919 -14.2821 -14.2821 -8.2499 -8.2499 -8.2187 -8.2187 -8.0395 -8.0395 -7.9804 -7.9804 -7.9556 -7.9556 -7.9329 -7.9329 -7.7513 -7.7513 -7.5803 -7.5803 -7.5051 -7.5051 -7.4861 -7.4861 -7.3795 -7.3795 -7.3262 -7.3262 -4.7557 -4.7557 -4.6075 -4.6075 -1.6453 -1.6453 -1.4792 -1.4792 -1.4131 -1.4131 -1.4001 -1.4001 -1.3318 -1.3318 -1.2989 -1.2989 1.1360 1.1360 1.1650 1.1650 1.3018 1.3018 1.4053 1.4053 2.2709 2.2709 2.4841 2.4841 2.5261 2.5261 2.5523 2.5523 3.2777 3.2777 3.2806 3.2806 4.2397 4.2397 4.2733 4.2733 9.5878 9.5878 10.0031 10.0031 10.1171 10.1171 10.9711 10.9711 11.0246 11.0246 11.1439 11.1439 11.7020 11.7020 11.8365 11.8365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2122 ( 7745 PWs) bands (ev): -24.5428 -24.5428 -24.5318 -24.5318 -24.0410 -24.0410 -23.7943 -23.7943 -17.7269 -17.7269 -17.7170 -17.7170 -14.3005 -14.3005 -14.2977 -14.2977 -14.2844 -14.2844 -14.2748 -14.2748 -8.2637 -8.2637 -8.2303 -8.2303 -8.0377 -8.0377 -8.0003 -8.0003 -7.9707 -7.9707 -7.9538 -7.9538 -7.8540 -7.8540 -7.6601 -7.6601 -7.5020 -7.5020 -7.4758 -7.4758 -7.3273 -7.3273 -7.2752 -7.2752 -4.8113 -4.8113 -4.5970 -4.5970 -1.5547 -1.5547 -1.5091 -1.5091 -1.5029 -1.5029 -1.4088 -1.4088 -1.3568 -1.3568 -1.2324 -1.2324 1.2145 1.2145 1.2798 1.2798 1.2973 1.2973 1.3895 1.3895 2.5117 2.5117 2.5277 2.5277 2.5517 2.5517 2.6998 2.6998 3.4236 3.4236 3.4827 3.4827 3.9941 3.9941 4.3228 4.3228 9.6471 9.6471 9.7150 9.7150 9.7731 9.7731 10.5907 10.5907 10.8461 10.8461 11.2159 11.2159 11.3566 11.3566 11.5200 11.5200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2122 ( 7761 PWs) bands (ev): -24.5390 -24.5390 -24.5337 -24.5337 -24.0409 -24.0409 -23.7952 -23.7952 -17.7287 -17.7287 -17.7190 -17.7190 -14.3117 -14.3117 -14.3029 -14.3029 -14.2936 -14.2936 -14.2745 -14.2745 -8.2588 -8.2588 -8.2184 -8.2184 -8.0489 -8.0489 -7.9924 -7.9924 -7.9600 -7.9600 -7.9332 -7.9332 -7.7889 -7.7889 -7.6507 -7.6507 -7.5150 -7.5150 -7.4791 -7.4791 -7.3471 -7.3471 -7.2495 -7.2495 -4.7899 -4.7899 -4.5716 -4.5716 -1.6251 -1.6251 -1.4931 -1.4931 -1.4079 -1.4079 -1.3749 -1.3749 -1.3380 -1.3380 -1.2974 -1.2974 1.0924 1.0924 1.2291 1.2291 1.3358 1.3358 1.3771 1.3771 2.2505 2.2505 2.5228 2.5228 2.5512 2.5512 2.6001 2.6001 3.3053 3.3053 3.3507 3.3507 4.1642 4.1642 4.2168 4.2168 9.6459 9.6459 9.7669 9.7669 10.0830 10.0830 10.9126 10.9126 10.9566 10.9566 11.4596 11.4596 11.5473 11.5473 11.7880 11.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.4072 ev ! total energy = -472.03383129 Ry Harris-Foulkes estimate = -472.03383130 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -192.93403021 Ry hartree contribution = 134.34878435 Ry xc contribution = -101.11921907 Ry ewald contribution = -312.32936636 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file K2SO3.save init_run : 3.48s CPU 3.62s WALL ( 1 calls) electrons : 127.43s CPU 129.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.98s CPU 3.06s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 112.85s CPU 113.78s WALL ( 12 calls) sum_band : 13.04s CPU 13.17s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.13s WALL ( 13 calls) newd : 1.30s CPU 1.33s WALL ( 13 calls) mix_rho : 0.12s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.14s WALL ( 425 calls) cegterg : 111.18s CPU 112.03s WALL ( 204 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.58s WALL ( 204 calls) addusdens : 0.71s CPU 0.71s WALL ( 12 calls) Called by *egterg: h_psi : 57.87s CPU 58.53s WALL ( 1113 calls) s_psi : 4.56s CPU 4.57s WALL ( 1113 calls) g_psi : 0.05s CPU 0.05s WALL ( 892 calls) cdiaghg : 41.57s CPU 41.72s WALL ( 1096 calls) cegterg:over : 4.52s CPU 4.49s WALL ( 892 calls) cegterg:upda : 2.16s CPU 2.16s WALL ( 892 calls) cegterg:last : 0.70s CPU 0.68s WALL ( 204 calls) cdiaghg:chol : 1.47s CPU 1.51s WALL ( 1096 calls) cdiaghg:inve : 1.17s CPU 1.14s WALL ( 1096 calls) cdiaghg:para : 2.93s CPU 3.03s WALL ( 2192 calls) Called by h_psi: h_psi:vloc : 50.22s CPU 50.90s WALL ( 1113 calls) h_psi:vnl : 7.54s CPU 7.54s WALL ( 1113 calls) add_vuspsi : 3.67s CPU 3.69s WALL ( 1113 calls) General routines calbec : 5.15s CPU 5.15s WALL ( 1317 calls) fft : 0.40s CPU 0.41s WALL ( 387 calls) ffts : 0.03s CPU 0.03s WALL ( 100 calls) fftw : 56.68s CPU 57.55s WALL ( 281580 calls) interpolate : 0.12s CPU 0.11s WALL ( 100 calls) Parallel routines fft_scatter : 44.38s CPU 45.12s WALL ( 282067 calls) PWSCF : 2m18.22s CPU 2m23.08s WALL This run was terminated on: 5:42:56 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=