Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:47:41 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 54 33 9 3442 1649 253 Max 55 34 10 3448 1684 260 Sum 1945 1211 345 124011 60113 9197 bravais-lattice index = 14 lattice parameter (alat) = 7.7139 a.u. unit-cell volume = 1259.7421 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 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)= 7.713861 celldm(2)= 1.269476 celldm(3)= 2.161930 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 1.269476 0.000000 ) a(3) = ( 0.000000 0.000000 2.161930 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.787727 -0.000000 ) b(3) = ( 0.000000 0.000000 0.462550 ) PseudoPot. # 1 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0809652 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0809652 ) isym = 4 inv. 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 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1541832), wk = 0.0222222 k( 3) = ( 0.0000000 0.1575453 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1575453 0.1541832), wk = 0.0444444 k( 5) = ( 0.0000000 0.3150907 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3150907 0.1541832), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1541832), wk = 0.0444444 k( 9) = ( 0.1666667 0.1575453 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1575453 0.1541832), wk = 0.0888889 k( 11) = ( 0.1666667 0.3150907 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3150907 0.1541832), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1541832), wk = 0.0444444 k( 15) = ( 0.3333333 0.1575453 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1575453 0.1541832), wk = 0.0888889 k( 17) = ( 0.3333333 0.3150907 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3150907 0.1541832), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1541832), wk = 0.0222222 k( 21) = ( -0.5000000 0.1575453 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1575453 0.1541832), wk = 0.0444444 k( 23) = ( -0.5000000 0.3150907 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3150907 0.1541832), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 124011 G-vectors FFT dimensions: ( 45, 60, 96) Smooth grid: 60113 G-vectors FFT dimensions: ( 36, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 450, 76) NL pseudopotentials 0.58 Mb ( 225, 168) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3445) G-vector shells 0.01 Mb ( 1701) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 450, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.96225, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 15.3 secs total energy = -353.88480506 Ry Harris-Foulkes estimate = -355.29393579 Ry estimated scf accuracy < 1.98883200 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 3.4 total cpu time spent up to now is 24.5 secs total energy = -354.37041421 Ry Harris-Foulkes estimate = -355.27247880 Ry estimated scf accuracy < 1.84824495 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 4.0 total cpu time spent up to now is 32.1 secs total energy = -354.70986231 Ry Harris-Foulkes estimate = -354.71541907 Ry estimated scf accuracy < 0.01833304 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 7.2 total cpu time spent up to now is 45.1 secs total energy = -354.75509848 Ry Harris-Foulkes estimate = -354.76561789 Ry estimated scf accuracy < 0.03496400 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52.1 secs total energy = -354.75439551 Ry Harris-Foulkes estimate = -354.75698542 Ry estimated scf accuracy < 0.01171384 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 3.0 total cpu time spent up to now is 59.3 secs total energy = -354.75493445 Ry Harris-Foulkes estimate = -354.75563175 Ry estimated scf accuracy < 0.00324994 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-06, avg # of iterations = 2.5 total cpu time spent up to now is 67.1 secs total energy = -354.75467755 Ry Harris-Foulkes estimate = -354.75513730 Ry estimated scf accuracy < 0.00115165 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 4.1 total cpu time spent up to now is 75.4 secs total energy = -354.75492693 Ry Harris-Foulkes estimate = -354.75493285 Ry estimated scf accuracy < 0.00001621 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 4.0 total cpu time spent up to now is 84.1 secs total energy = -354.75494212 Ry Harris-Foulkes estimate = -354.75494321 Ry estimated scf accuracy < 0.00000198 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 3.2 total cpu time spent up to now is 92.8 secs total energy = -354.75494257 Ry Harris-Foulkes estimate = -354.75494321 Ry estimated scf accuracy < 0.00000141 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.2 total cpu time spent up to now is 99.2 secs total energy = -354.75494258 Ry Harris-Foulkes estimate = -354.75494267 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 3.8 total cpu time spent up to now is 108.6 secs total energy = -354.75494279 Ry Harris-Foulkes estimate = -354.75494285 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 114.5 secs total energy = -354.75494277 Ry Harris-Foulkes estimate = -354.75494280 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 122.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7491 PWs) bands (ev): -27.0801 -27.0801 -27.0760 -27.0760 -20.6502 -20.6502 -20.5915 -20.5915 -18.8036 -18.8036 -18.7594 -18.7594 -18.7475 -18.7475 -18.7064 -18.7064 -10.7598 -10.7598 -10.7464 -10.7464 -10.5173 -10.5173 -10.4964 -10.4964 -10.4666 -10.4666 -10.4608 -10.4608 -6.9392 -6.9392 -6.6005 -6.6005 -6.5964 -6.5964 -6.5548 -6.5548 -3.6684 -3.6684 -3.5677 -3.5677 -3.3100 -3.3100 -2.9742 -2.9742 -1.9061 -1.9061 -1.8433 -1.8433 -1.8231 -1.8231 -1.7859 -1.7859 -1.7574 -1.7574 -1.7481 -1.7481 -1.1067 -1.1067 -0.9565 -0.9565 -0.9151 -0.9151 -0.8741 -0.8741 4.6510 4.6510 6.8485 6.8485 7.3869 7.3869 8.2288 8.2288 8.7125 8.7125 8.8399 8.8399 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 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 0.1542 ( 7498 PWs) bands (ev): -27.0791 -27.0791 -27.0771 -27.0771 -20.6360 -20.6360 -20.6067 -20.6067 -18.7789 -18.7789 -18.7563 -18.7563 -18.7506 -18.7506 -18.7301 -18.7301 -10.7565 -10.7565 -10.7498 -10.7498 -10.5123 -10.5123 -10.5018 -10.5018 -10.4653 -10.4653 -10.4624 -10.4624 -6.8514 -6.8514 -6.6604 -6.6604 -6.5995 -6.5995 -6.5975 -6.5975 -3.5893 -3.5893 -3.5573 -3.5573 -3.2692 -3.2692 -3.0827 -3.0827 -1.8850 -1.8850 -1.8502 -1.8502 -1.8232 -1.8232 -1.8082 -1.8082 -1.7553 -1.7553 -1.7490 -1.7490 -1.0769 -1.0769 -1.0027 -1.0027 -0.9047 -0.9047 -0.8842 -0.8842 5.0141 5.0141 5.9272 5.9272 8.1550 8.1550 8.3045 8.3045 8.7257 8.7257 8.8694 8.8694 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 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 0.1575-0.0000 ( 7554 PWs) bands (ev): -27.0796 -27.0796 -27.0758 -27.0758 -20.6520 -20.6520 -20.5919 -20.5919 -18.8058 -18.8058 -18.7616 -18.7616 -18.7455 -18.7455 -18.7034 -18.7034 -10.7643 -10.7625 -10.7456 -10.7432 -10.5239 -10.5205 -10.4955 -10.4935 -10.4666 -10.4637 -10.4618 -10.4579 -6.9398 -6.9394 -6.6032 -6.6032 -6.5976 -6.5976 -6.5537 -6.5536 -3.7035 -3.6989 -3.5010 -3.4975 -3.3129 -3.3124 -3.0394 -3.0378 -1.9240 -1.9089 -1.8892 -1.8552 -1.8471 -1.8464 -1.8200 -1.8158 -1.7569 -1.7514 -1.7114 -1.6934 -1.1100 -1.1094 -0.9528 -0.9524 -0.9172 -0.9172 -0.8547 -0.8547 5.0198 5.0203 6.9901 6.9915 7.5634 7.5641 8.2585 8.2586 8.4706 8.4715 8.9779 8.9820 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 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 0.1575 0.1542 ( 7521 PWs) bands (ev): -27.0787 -27.0787 -27.0768 -27.0768 -20.6375 -20.6375 -20.6075 -20.6074 -18.7823 -18.7823 -18.7603 -18.7602 -18.7469 -18.7468 -18.7258 -18.7257 -10.7595 -10.7577 -10.7502 -10.7480 -10.5169 -10.5138 -10.5027 -10.5003 -10.4646 -10.4634 -10.4625 -10.4603 -6.8514 -6.8512 -6.6595 -6.6595 -6.6018 -6.6018 -6.5990 -6.5990 -3.6073 -3.6039 -3.5107 -3.5093 -3.2819 -3.2813 -3.1325 -3.1316 -1.9367 -1.9347 -1.8958 -1.8800 -1.8469 -1.8459 -1.8272 -1.8231 -1.7309 -1.7285 -1.6954 -1.6878 -1.0759 -1.0755 -0.9970 -0.9968 -0.9010 -0.9010 -0.8697 -0.8697 5.3444 5.3448 6.1731 6.1737 8.1328 8.1329 8.3199 8.3200 8.6943 8.6949 8.9851 8.9860 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 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 0.3151-0.0000 ( 7552 PWs) bands (ev): -27.0788 -27.0788 -27.0755 -27.0755 -20.6548 -20.6548 -20.5925 -20.5925 -18.8087 -18.8087 -18.7647 -18.7647 -18.7425 -18.7425 -18.6990 -18.6990 -10.7684 -10.7672 -10.7431 -10.7417 -10.5294 -10.5273 -10.4936 -10.4924 -10.4641 -10.4627 -10.4585 -10.4565 -6.9406 -6.9403 -6.6084 -6.6084 -6.5987 -6.5987 -6.5518 -6.5517 -3.7241 -3.7220 -3.4129 -3.4124 -3.3308 -3.3293 -3.1097 -3.1088 -2.0776 -2.0760 -1.8996 -1.8971 -1.8709 -1.8675 -1.8200 -1.8199 -1.7441 -1.7412 -1.5988 -1.5929 -1.1145 -1.1141 -0.9472 -0.9470 -0.9193 -0.9193 -0.8259 -0.8259 5.9251 5.9256 7.2868 7.2880 7.3964 7.3974 8.1718 8.1752 8.2846 8.2885 8.9664 8.9665 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 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 0.3151 0.1542 ( 7524 PWs) bands (ev): -27.0780 -27.0780 -27.0763 -27.0763 -20.6398 -20.6398 -20.6086 -20.6086 -18.7866 -18.7866 -18.7649 -18.7648 -18.7422 -18.7422 -18.7202 -18.7202 -10.7620 -10.7608 -10.7493 -10.7480 -10.5205 -10.5186 -10.5026 -10.5011 -10.4625 -10.4620 -10.4599 -10.4587 -6.8512 -6.8511 -6.6579 -6.6579 -6.6060 -6.6060 -6.6011 -6.6011 -3.5983 -3.5964 -3.4270 -3.4268 -3.3345 -3.3333 -3.2256 -3.2251 -2.0178 -2.0165 -1.8924 -1.8866 -1.8742 -1.8737 -1.8347 -1.8331 -1.7336 -1.7328 -1.6350 -1.6315 -1.0731 -1.0729 -0.9896 -0.9895 -0.8946 -0.8946 -0.8480 -0.8480 6.1732 6.1738 6.8093 6.8098 7.4926 7.4930 7.9171 7.9171 8.6711 8.6713 9.0680 9.0695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 7519 PWs) bands (ev): -27.0768 -27.0768 -27.0728 -27.0728 -20.6337 -20.6336 -20.5734 -20.5734 -18.8020 -18.8020 -18.7804 -18.7804 -18.7686 -18.7686 -18.7038 -18.7037 -10.7717 -10.7661 -10.7615 -10.7465 -10.5205 -10.5187 -10.5047 -10.5034 -10.4943 -10.4874 -10.4754 -10.4716 -6.9375 -6.9375 -6.7377 -6.7371 -6.6313 -6.6305 -6.4526 -6.4522 -3.6691 -3.6658 -3.5586 -3.5570 -3.3662 -3.3650 -3.0280 -3.0271 -1.9010 -1.8829 -1.8446 -1.8238 -1.7923 -1.7630 -1.7539 -1.7537 -1.7505 -1.7318 -1.7138 -1.7095 -1.2241 -1.2227 -0.9686 -0.9671 -0.9196 -0.9180 -0.8650 -0.8637 5.0629 5.0633 7.0476 7.0492 7.6368 7.6376 8.3803 8.3808 8.7747 8.7752 8.8632 8.8641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1542 ( 7518 PWs) bands (ev): -27.0758 -27.0758 -27.0738 -27.0738 -20.6191 -20.6191 -20.5890 -20.5890 -18.7790 -18.7790 -18.7754 -18.7753 -18.7716 -18.7716 -18.7277 -18.7277 -10.7700 -10.7668 -10.7584 -10.7505 -10.5163 -10.5147 -10.5082 -10.5067 -10.4928 -10.4895 -10.4753 -10.4733 -6.8656 -6.8655 -6.7609 -6.7606 -6.6175 -6.6168 -6.5340 -6.5340 -3.5887 -3.5847 -3.5531 -3.5505 -3.3212 -3.3207 -3.1321 -3.1311 -1.9110 -1.9008 -1.8823 -1.8751 -1.7786 -1.7750 -1.7517 -1.7506 -1.7122 -1.7115 -1.6969 -1.6925 -1.1819 -1.1808 -1.0684 -1.0676 -0.8753 -0.8743 -0.8630 -0.8619 5.3955 5.3960 6.2369 6.2377 8.2773 8.2776 8.4658 8.4660 8.8046 8.8046 8.8227 8.8233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1575-0.0000 ( 7522 PWs) bands (ev): -27.0763 -27.0763 -27.0726 -27.0726 -20.6345 -20.6345 -20.5736 -20.5736 -18.8040 -18.8040 -18.7821 -18.7821 -18.7666 -18.7666 -18.7023 -18.7022 -10.7780 -10.7666 -10.7597 -10.7456 -10.5298 -10.5234 -10.5016 -10.4988 -10.4928 -10.4879 -10.4759 -10.4718 -6.9467 -6.9464 -6.7262 -6.7255 -6.6292 -6.6285 -6.4612 -6.4607 -3.6738 -3.6709 -3.5410 -3.5389 -3.3820 -3.3797 -3.0481 -3.0462 -1.9423 -1.9307 -1.8836 -1.8715 -1.7731 -1.7660 -1.7555 -1.7360 -1.7276 -1.7205 -1.6828 -1.6669 -1.2131 -1.2107 -1.0177 -1.0165 -0.9052 -0.9039 -0.8328 -0.8306 5.3861 5.3866 7.1928 7.1944 7.8024 7.8032 8.4134 8.4144 8.5307 8.5320 9.1276 9.1313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1575 0.1542 ( 7516 PWs) bands (ev): -27.0754 -27.0754 -27.0735 -27.0735 -20.6198 -20.6198 -20.5894 -20.5894 -18.7837 -18.7836 -18.7795 -18.7794 -18.7650 -18.7650 -18.7258 -18.7258 -10.7734 -10.7647 -10.7607 -10.7507 -10.5226 -10.5166 -10.5084 -10.5036 -10.4924 -10.4896 -10.4761 -10.4738 -6.8712 -6.8709 -6.7543 -6.7538 -6.6165 -6.6158 -6.5400 -6.5397 -3.5854 -3.5820 -3.5342 -3.5310 -3.3485 -3.3469 -3.1606 -3.1586 -1.9431 -1.9310 -1.8918 -1.8750 -1.7757 -1.7681 -1.7515 -1.7462 -1.7235 -1.7061 -1.6760 -1.6673 -1.1713 -1.1692 -1.0752 -1.0734 -0.8815 -0.8800 -0.8471 -0.8452 5.6893 5.6899 6.4638 6.4646 8.2777 8.2782 8.4734 8.4743 8.7163 8.7171 9.0531 9.0544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3151-0.0000 ( 7541 PWs) bands (ev): -27.0756 -27.0756 -27.0723 -27.0723 -20.6359 -20.6358 -20.5740 -20.5739 -18.8081 -18.8081 -18.7838 -18.7838 -18.7627 -18.7627 -18.7006 -18.7006 -10.7836 -10.7713 -10.7564 -10.7452 -10.5369 -10.5320 -10.4986 -10.4949 -10.4924 -10.4870 -10.4769 -10.4725 -6.9610 -6.9605 -6.7075 -6.7069 -6.6229 -6.6221 -6.4784 -6.4780 -3.6800 -3.6785 -3.4999 -3.4982 -3.4184 -3.4160 -3.0802 -3.0780 -2.0292 -2.0257 -1.8871 -1.8671 -1.7854 -1.7630 -1.7593 -1.7508 -1.7243 -1.7197 -1.6034 -1.5969 -1.1684 -1.1654 -1.0953 -1.0936 -0.8931 -0.8918 -0.7984 -0.7955 6.2021 6.2027 7.4875 7.4878 7.6042 7.6057 8.2845 8.2871 8.4331 8.4363 9.2344 9.2354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3151 0.1542 ( 7541 PWs) bands (ev): -27.0748 -27.0748 -27.0731 -27.0731 -20.6209 -20.6209 -20.5900 -20.5900 -18.7897 -18.7897 -18.7820 -18.7820 -18.7590 -18.7590 -18.7235 -18.7234 -10.7767 -10.7649 -10.7627 -10.7515 -10.5271 -10.5227 -10.5075 -10.5037 -10.4913 -10.4885 -10.4773 -10.4748 -6.8798 -6.8794 -6.7430 -6.7427 -6.6134 -6.6127 -6.5521 -6.5518 -3.5762 -3.5741 -3.4849 -3.4818 -3.4102 -3.4078 -3.2107 -3.2079 -1.9753 -1.9711 -1.8771 -1.8703 -1.7864 -1.7806 -1.7628 -1.7571 -1.7217 -1.7098 -1.6361 -1.6301 -1.1417 -1.1388 -1.1040 -1.1015 -0.8780 -0.8760 -0.8293 -0.8266 6.4405 6.4411 7.0527 7.0535 7.6720 7.6725 8.0507 8.0511 8.8101 8.8105 9.2776 9.2794 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 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 = 0.3333-0.0000-0.0000 ( 7492 PWs) bands (ev): -27.0700 -27.0700 -27.0663 -27.0663 -20.5995 -20.5994 -20.5359 -20.5358 -18.8240 -18.8240 -18.8119 -18.8118 -18.7986 -18.7985 -18.6984 -18.6984 -10.7904 -10.7860 -10.7805 -10.7665 -10.5377 -10.5368 -10.5223 -10.5214 -10.5161 -10.5112 -10.5034 -10.4998 -6.9424 -6.9424 -6.8814 -6.8810 -6.6849 -6.6843 -6.3727 -6.3723 -3.6599 -3.6526 -3.6132 -3.6119 -3.4883 -3.4839 -3.0501 -3.0492 -1.8629 -1.8419 -1.8229 -1.8134 -1.7642 -1.7436 -1.7388 -1.7225 -1.6989 -1.6887 -1.5980 -1.5827 -1.4057 -1.4021 -0.9909 -0.9897 -0.9596 -0.9585 -0.8249 -0.8242 6.0896 6.0902 7.4817 7.4822 8.2883 8.2893 8.3334 8.3343 8.6697 8.6707 8.7246 8.7251 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 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 = 0.3333-0.0000 0.1542 ( 7516 PWs) bands (ev): -27.0691 -27.0691 -27.0672 -27.0672 -20.5842 -20.5841 -20.5524 -20.5523 -18.8210 -18.8210 -18.8149 -18.8149 -18.7730 -18.7729 -18.7229 -18.7229 -10.7893 -10.7871 -10.7771 -10.7701 -10.5382 -10.5376 -10.5205 -10.5193 -10.5120 -10.5118 -10.5064 -10.5032 -6.9089 -6.9088 -6.8831 -6.8827 -6.6349 -6.6346 -6.4757 -6.4755 -3.6094 -3.6066 -3.6038 -3.6026 -3.4075 -3.4033 -3.1678 -3.1662 -1.8711 -1.8615 -1.8364 -1.8295 -1.7546 -1.7448 -1.7200 -1.7169 -1.6841 -1.6785 -1.6128 -1.6039 -1.3223 -1.3210 -1.1455 -1.1450 -0.8680 -0.8676 -0.8301 -0.8295 6.3586 6.3593 7.0167 7.0174 8.3754 8.3761 8.4528 8.4531 8.6825 8.6835 8.7896 8.7906 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 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 = 0.3333 0.1575-0.0000 ( 7516 PWs) bands (ev): -27.0697 -27.0697 -27.0661 -27.0661 -20.5983 -20.5983 -20.5357 -20.5357 -18.8249 -18.8248 -18.8129 -18.8129 -18.7979 -18.7979 -18.6995 -18.6995 -10.7989 -10.7853 -10.7815 -10.7658 -10.5448 -10.5407 -10.5282 -10.5217 -10.5198 -10.5128 -10.5024 -10.4927 -6.9758 -6.9754 -6.8476 -6.8468 -6.6741 -6.6735 -6.3898 -6.3895 -3.6659 -3.6582 -3.5933 -3.5899 -3.5356 -3.5320 -3.0366 -3.0354 -1.9037 -1.8909 -1.8176 -1.7986 -1.7479 -1.7310 -1.6956 -1.6853 -1.6541 -1.6474 -1.6035 -1.5852 -1.3937 -1.3878 -1.0432 -1.0423 -0.9908 -0.9899 -0.7795 -0.7768 6.3298 6.3303 7.6053 7.6060 8.3209 8.3219 8.5101 8.5115 8.6173 8.6200 9.0533 9.0539 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 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 = 0.3333 0.1575 0.1542 ( 7514 PWs) bands (ev): -27.0688 -27.0688 -27.0670 -27.0670 -20.5833 -20.5832 -20.5520 -20.5519 -18.8218 -18.8218 -18.8157 -18.8157 -18.7730 -18.7729 -18.7237 -18.7236 -10.7944 -10.7857 -10.7802 -10.7705 -10.5419 -10.5386 -10.5263 -10.5185 -10.5171 -10.5143 -10.5077 -10.4996 -6.9253 -6.9250 -6.8629 -6.8625 -6.6320 -6.6316 -6.4886 -6.4885 -3.6296 -3.6248 -3.5895 -3.5865 -3.4320 -3.4283 -3.1669 -3.1650 -1.8762 -1.8649 -1.8113 -1.7996 -1.7388 -1.7234 -1.7107 -1.6921 -1.6660 -1.6552 -1.6231 -1.6103 -1.3218 -1.3179 -1.1722 -1.1700 -0.8914 -0.8901 -0.8093 -0.8070 6.5791 6.5797 7.1900 7.1908 8.3873 8.3884 8.5914 8.5924 8.6687 8.6708 8.9734 8.9750 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 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 = 0.3333 0.3151-0.0000 ( 7527 PWs) bands (ev): -27.0691 -27.0691 -27.0659 -27.0659 -20.5965 -20.5965 -20.5356 -20.5355 -18.8258 -18.8258 -18.8172 -18.8172 -18.7943 -18.7943 -18.7016 -18.7016 -10.8060 -10.7929 -10.7787 -10.7668 -10.5541 -10.5470 -10.5308 -10.5271 -10.5243 -10.5160 -10.4964 -10.4905 -7.0066 -7.0060 -6.8193 -6.8190 -6.6471 -6.6465 -6.4232 -6.4230 -3.6596 -3.6571 -3.6115 -3.6092 -3.5578 -3.5560 -3.0384 -3.0360 -1.8972 -1.8895 -1.8089 -1.7948 -1.7188 -1.7036 -1.6635 -1.6459 -1.6221 -1.6161 -1.6050 -1.5885 -1.3574 -1.3525 -1.1325 -1.1317 -1.0232 -1.0218 -0.7327 -0.7307 6.9598 6.9602 7.9271 7.9289 7.9742 7.9748 8.5299 8.5306 8.8669 8.8694 9.1282 9.1295 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 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 = 0.3333 0.3151 0.1542 ( 7515 PWs) bands (ev): -27.0683 -27.0683 -27.0667 -27.0667 -20.5818 -20.5818 -20.5514 -20.5513 -18.8228 -18.8228 -18.8176 -18.8176 -18.7723 -18.7723 -18.7251 -18.7251 -10.7988 -10.7867 -10.7842 -10.7727 -10.5467 -10.5417 -10.5281 -10.5232 -10.5213 -10.5193 -10.5069 -10.5014 -6.9389 -6.9384 -6.8434 -6.8432 -6.6227 -6.6221 -6.5137 -6.5135 -3.6469 -3.6444 -3.5925 -3.5902 -3.4472 -3.4450 -3.1719 -3.1695 -1.8578 -1.8510 -1.7879 -1.7844 -1.7237 -1.7175 -1.6781 -1.6558 -1.6334 -1.6239 -1.6191 -1.6049 -1.3157 -1.3121 -1.2192 -1.2176 -0.9171 -0.9155 -0.7875 -0.7855 7.1535 7.1540 7.6293 7.6303 8.0998 8.1005 8.3051 8.3054 8.9646 8.9666 9.2521 9.2532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7514 PWs) bands (ev): -27.0666 -27.0666 -27.0630 -27.0630 -20.5817 -20.5817 -20.5163 -20.5163 -18.8464 -18.8464 -18.8341 -18.8341 -18.7969 -18.7969 -18.6958 -18.6958 -10.7962 -10.7962 -10.7880 -10.7880 -10.5476 -10.5476 -10.5421 -10.5421 -10.5187 -10.5187 -10.5053 -10.5053 -6.9502 -6.9502 -6.9404 -6.9404 -6.7031 -6.7031 -6.3430 -6.3430 -3.6674 -3.6674 -3.6129 -3.6129 -3.5841 -3.5841 -3.0323 -3.0323 -1.8451 -1.8451 -1.8095 -1.8095 -1.7613 -1.7613 -1.6881 -1.6881 -1.6201 -1.6201 -1.5944 -1.5944 -1.4844 -1.4844 -0.9926 -0.9926 -0.9683 -0.9683 -0.8154 -0.8154 7.1555 7.1555 7.5835 7.5835 7.6952 7.6952 8.6835 8.6835 8.7064 8.7066 8.7192 8.9597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1542 ( 7548 PWs) bands (ev): -27.0658 -27.0658 -27.0639 -27.0639 -20.5660 -20.5660 -20.5333 -20.5333 -18.8434 -18.8434 -18.8372 -18.8372 -18.7711 -18.7711 -18.7205 -18.7205 -10.7942 -10.7942 -10.7901 -10.7901 -10.5469 -10.5469 -10.5443 -10.5443 -10.5145 -10.5145 -10.5080 -10.5080 -6.9360 -6.9360 -6.9348 -6.9348 -6.6354 -6.6354 -6.4531 -6.4531 -3.6552 -3.6552 -3.6278 -3.6278 -3.4380 -3.4380 -3.1643 -3.1643 -1.8094 -1.8094 -1.7791 -1.7791 -1.7401 -1.7401 -1.7098 -1.7098 -1.6931 -1.6931 -1.6303 -1.6303 -1.3600 -1.3600 -1.1623 -1.1623 -0.8650 -0.8650 -0.8218 -0.8218 7.3543 7.3543 7.6571 7.6571 7.7878 7.7878 8.3062 8.3062 8.6232 8.6232 8.7561 8.7561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1575 0.0000 ( 7528 PWs) bands (ev): -27.0663 -27.0663 -27.0629 -27.0629 -20.5796 -20.5796 -20.5161 -20.5161 -18.8470 -18.8469 -18.8347 -18.8347 -18.7970 -18.7970 -18.6980 -18.6980 -10.8066 -10.7999 -10.7899 -10.7827 -10.5550 -10.5548 -10.5448 -10.5424 -10.5279 -10.5226 -10.5047 -10.4930 -7.0002 -6.9994 -6.8909 -6.8901 -6.6893 -6.6892 -6.3637 -6.3637 -3.6853 -3.6843 -3.6237 -3.6202 -3.5835 -3.5834 -3.0306 -3.0305 -1.8193 -1.8175 -1.7772 -1.7740 -1.7566 -1.7548 -1.6890 -1.6813 -1.6106 -1.6025 -1.5808 -1.5770 -1.4628 -1.4551 -1.0516 -1.0507 -1.0285 -1.0282 -0.7625 -0.7593 7.3366 7.3368 7.7843 7.7844 7.8101 7.8109 8.5737 8.5742 8.6055 8.6061 9.1208 9.1220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1575 0.1542 ( 7530 PWs) bands (ev): -27.0655 -27.0655 -27.0638 -27.0638 -20.5643 -20.5643 -20.5326 -20.5326 -18.8439 -18.8439 -18.8377 -18.8377 -18.7717 -18.7717 -18.7222 -18.7222 -10.8022 -10.7955 -10.7939 -10.7868 -10.5526 -10.5514 -10.5474 -10.5443 -10.5237 -10.5152 -10.5111 -10.5003 -6.9585 -6.9580 -6.9054 -6.9051 -6.6337 -6.6335 -6.4696 -6.4695 -3.6707 -3.6705 -3.6404 -3.6380 -3.4362 -3.4362 -3.1622 -3.1622 -1.7897 -1.7860 -1.7405 -1.7399 -1.7337 -1.7288 -1.7006 -1.6999 -1.6554 -1.6533 -1.6325 -1.6308 -1.3687 -1.3635 -1.2085 -1.2055 -0.8959 -0.8944 -0.7975 -0.7948 7.5004 7.5007 7.7677 7.7679 7.9961 7.9969 8.4455 8.4455 8.5297 8.5298 8.8607 8.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3151 0.0000 ( 7524 PWs) bands (ev): -27.0658 -27.0658 -27.0627 -27.0627 -20.5760 -20.5760 -20.5156 -20.5156 -18.8479 -18.8479 -18.8355 -18.8355 -18.7972 -18.7972 -18.7016 -18.7016 -10.8140 -10.8096 -10.7885 -10.7843 -10.5651 -10.5637 -10.5468 -10.5465 -10.5327 -10.5319 -10.4971 -10.4898 -7.0312 -7.0308 -6.8628 -6.8625 -6.6566 -6.6564 -6.4036 -6.4035 -3.7330 -3.7330 -3.6147 -3.6131 -3.5823 -3.5823 -3.0271 -3.0271 -1.8016 -1.7996 -1.7554 -1.7525 -1.6838 -1.6790 -1.6310 -1.6265 -1.6195 -1.6154 -1.5634 -1.5614 -1.4369 -1.4291 -1.1474 -1.1473 -1.0883 -1.0883 -0.7146 -0.7129 7.7757 7.7757 7.9681 7.9682 8.3657 8.3674 8.4069 8.4077 8.6374 8.6388 9.0707 9.0721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3151 0.1542 ( 7498 PWs) bands (ev): -27.0651 -27.0651 -27.0635 -27.0635 -20.5615 -20.5615 -20.5313 -20.5313 -18.8448 -18.8448 -18.8386 -18.8386 -18.7728 -18.7728 -18.7250 -18.7250 -10.8070 -10.8027 -10.7942 -10.7900 -10.5586 -10.5581 -10.5499 -10.5481 -10.5281 -10.5236 -10.5086 -10.5017 -6.9687 -6.9684 -6.8840 -6.8839 -6.6254 -6.6253 -6.5005 -6.5005 -3.7051 -3.7047 -3.6460 -3.6448 -3.4336 -3.4336 -3.1585 -3.1585 -1.7742 -1.7712 -1.7281 -1.7273 -1.7003 -1.6988 -1.6488 -1.6442 -1.6109 -1.6068 -1.5785 -1.5762 -1.3954 -1.3898 -1.2825 -1.2803 -0.9322 -0.9310 -0.7769 -0.7753 7.8183 7.8185 8.0277 8.0281 8.3724 8.3725 8.5046 8.5059 8.6838 8.6850 8.7966 8.7974 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 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 0.2031 ev ! total energy = -354.75494279 Ry Harris-Foulkes estimate = -354.75494280 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -197.09340551 Ry hartree contribution = 123.65715944 Ry xc contribution = -77.74284158 Ry ewald contribution = -203.57585514 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file KH4O2F.save init_run : 6.61s CPU 3.65s WALL ( 1 calls) electrons : 209.94s CPU 117.48s WALL ( 1 calls) Called by init_run: wfcinit : 5.00s CPU 2.68s WALL ( 1 calls) potinit : 0.22s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 176.48s CPU 99.33s WALL ( 14 calls) sum_band : 29.75s CPU 15.96s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.16s CPU 0.09s WALL ( 15 calls) newd : 3.36s CPU 2.00s WALL ( 15 calls) mix_rho : 0.18s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.37s WALL ( 696 calls) cegterg : 171.56s CPU 96.80s WALL ( 336 calls) Called by sum_band: sum_band:bec : 3.33s CPU 1.72s WALL ( 336 calls) addusdens : 1.78s CPU 1.13s WALL ( 14 calls) Called by *egterg: h_psi : 106.01s CPU 59.08s WALL ( 1591 calls) s_psi : 7.42s CPU 3.83s WALL ( 1591 calls) g_psi : 0.24s CPU 0.12s WALL ( 1231 calls) cdiaghg : 39.99s CPU 23.83s WALL ( 1567 calls) cegterg:over : 8.06s CPU 4.41s WALL ( 1231 calls) cegterg:upda : 6.48s CPU 3.61s WALL ( 1231 calls) cegterg:last : 1.66s CPU 1.06s WALL ( 336 calls) cdiaghg:chol : 2.34s CPU 1.36s WALL ( 1567 calls) cdiaghg:inve : 1.39s CPU 0.87s WALL ( 1567 calls) cdiaghg:para : 2.55s CPU 1.60s WALL ( 3134 calls) Called by h_psi: h_psi:vloc : 89.94s CPU 50.60s WALL ( 1591 calls) h_psi:vnl : 15.76s CPU 8.31s WALL ( 1591 calls) add_vuspsi : 8.63s CPU 4.49s WALL ( 1591 calls) General routines calbec : 9.83s CPU 5.20s WALL ( 1927 calls) fft : 0.54s CPU 0.31s WALL ( 449 calls) ffts : 0.12s CPU 0.05s WALL ( 116 calls) fftw : 103.92s CPU 57.92s WALL ( 332788 calls) interpolate : 0.20s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 45.77s CPU 25.12s WALL ( 333353 calls) PWSCF : 3m40.72s CPU 2m 6.17s WALL This run was terminated on: 3:49:47 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=