Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:42:36 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 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 75 46 12 5657 2734 390 Max 76 47 13 5666 2757 403 Sum 2713 1663 451 203801 98783 14213 bravais-lattice index = 14 lattice parameter (alat) = 11.0001 a.u. unit-cell volume = 2066.7979 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 11.000095 celldm(2)= 1.000000 celldm(3)= 1.792991 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 1.792991 ) 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 0.557727 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1859091), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1859091), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1859091), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1859091), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.1859091), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 203801 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 98783 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.69 Mb ( 718, 154) NL pseudopotentials 2.10 Mb ( 359, 384) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.04 Mb ( 5666) G-vector shells 0.02 Mb ( 2608) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.75 Mb ( 718, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.80 Mb ( 384, 2, 154) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 127.91384, renormalised to 128.00000 Starting wfc are 250 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 15.4 secs total energy = -670.84721618 Ry Harris-Foulkes estimate = -676.73010861 Ry estimated scf accuracy < 7.58921488 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-03, avg # of iterations = 5.0 total cpu time spent up to now is 30.9 secs total energy = -663.14849192 Ry Harris-Foulkes estimate = -680.48650292 Ry estimated scf accuracy < 61.06076851 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-03, avg # of iterations = 5.3 total cpu time spent up to now is 46.5 secs total energy = -668.46215596 Ry Harris-Foulkes estimate = -679.21804761 Ry estimated scf accuracy < 73.69624026 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-03, avg # of iterations = 5.2 total cpu time spent up to now is 56.1 secs total energy = -674.72578671 Ry Harris-Foulkes estimate = -674.91348416 Ry estimated scf accuracy < 0.92103429 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 9.7 total cpu time spent up to now is 74.2 secs total energy = -674.98478547 Ry Harris-Foulkes estimate = -675.07679808 Ry estimated scf accuracy < 0.58427166 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 1.4 total cpu time spent up to now is 81.3 secs total energy = -674.83975846 Ry Harris-Foulkes estimate = -674.99429705 Ry estimated scf accuracy < 0.38139142 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 6.7 total cpu time spent up to now is 94.6 secs total energy = -674.94318680 Ry Harris-Foulkes estimate = -674.95981228 Ry estimated scf accuracy < 0.15617602 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.7 total cpu time spent up to now is 101.8 secs total energy = -674.91815313 Ry Harris-Foulkes estimate = -674.94511091 Ry estimated scf accuracy < 0.11288473 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-05, avg # of iterations = 3.0 total cpu time spent up to now is 109.8 secs total energy = -674.92155738 Ry Harris-Foulkes estimate = -674.92679779 Ry estimated scf accuracy < 0.04095292 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 4.7 total cpu time spent up to now is 119.0 secs total energy = -674.92396671 Ry Harris-Foulkes estimate = -674.92659637 Ry estimated scf accuracy < 0.01646876 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 8.0 total cpu time spent up to now is 131.3 secs total energy = -674.92565237 Ry Harris-Foulkes estimate = -674.92652555 Ry estimated scf accuracy < 0.00705686 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 4.7 total cpu time spent up to now is 140.3 secs total energy = -674.92290362 Ry Harris-Foulkes estimate = -674.92586588 Ry estimated scf accuracy < 0.00512497 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 7.7 total cpu time spent up to now is 158.0 secs total energy = -674.92448734 Ry Harris-Foulkes estimate = -674.92527394 Ry estimated scf accuracy < 0.00256442 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 165.0 secs total energy = -674.92445671 Ry Harris-Foulkes estimate = -674.92459673 Ry estimated scf accuracy < 0.00088613 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 4.9 total cpu time spent up to now is 176.3 secs total energy = -674.92462509 Ry Harris-Foulkes estimate = -674.92473902 Ry estimated scf accuracy < 0.00043878 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 1.1 total cpu time spent up to now is 183.3 secs total energy = -674.92460613 Ry Harris-Foulkes estimate = -674.92464144 Ry estimated scf accuracy < 0.00017354 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 4.0 total cpu time spent up to now is 192.6 secs total energy = -674.92463458 Ry Harris-Foulkes estimate = -674.92463705 Ry estimated scf accuracy < 0.00001279 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-09, avg # of iterations = 5.1 total cpu time spent up to now is 205.2 secs total energy = -674.92463803 Ry Harris-Foulkes estimate = -674.92463917 Ry estimated scf accuracy < 0.00000364 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 2.4 total cpu time spent up to now is 212.8 secs total energy = -674.92463795 Ry Harris-Foulkes estimate = -674.92463830 Ry estimated scf accuracy < 0.00000130 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 4.3 total cpu time spent up to now is 223.6 secs total energy = -674.92463833 Ry Harris-Foulkes estimate = -674.92463849 Ry estimated scf accuracy < 0.00000042 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 2.8 total cpu time spent up to now is 231.3 secs total energy = -674.92463834 Ry Harris-Foulkes estimate = -674.92463837 Ry estimated scf accuracy < 0.00000009 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-11, avg # of iterations = 4.2 total cpu time spent up to now is 242.9 secs total energy = -674.92463839 Ry Harris-Foulkes estimate = -674.92463840 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 1.3 total cpu time spent up to now is 249.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12417 PWs) bands (ev): -22.5134 -22.5134 -22.4975 -22.4975 -22.1713 -22.1713 -22.1559 -22.1559 -11.5490 -11.5490 -10.7497 -10.7497 -10.7355 -10.7355 -10.7079 -10.7079 -10.6892 -10.6892 -10.6864 -10.6864 -10.4517 -10.4517 -10.0788 -10.0788 -10.0540 -10.0540 -9.9657 -9.9657 -9.8124 -9.8124 -9.7716 -9.7716 -6.2922 -6.2922 -6.2199 -6.2199 -6.0472 -6.0472 -5.9872 -5.9872 -5.9729 -5.9729 -5.9310 -5.9310 -5.9272 -5.9272 -5.8598 -5.8598 -5.6759 -5.6759 -5.6686 -5.6686 -5.6113 -5.6113 -5.6002 -5.6002 1.2792 1.2792 1.4228 1.4228 1.8266 1.8266 1.8336 1.8336 2.0097 2.0097 2.0231 2.0231 2.5527 2.5527 2.5673 2.5673 2.6333 2.6333 2.9174 2.9174 2.9743 2.9743 3.0458 3.0458 3.0721 3.0721 3.0776 3.0776 3.0862 3.0862 3.1702 3.1702 3.2977 3.2977 3.6649 3.6649 3.8022 3.8022 3.8857 3.8857 3.8890 3.8890 4.2462 4.2462 4.3380 4.3380 4.5237 4.5237 4.5454 4.5454 4.5456 4.5456 4.5667 4.5667 4.7911 4.7911 5.0872 5.0872 5.1675 5.1675 5.3453 5.3453 5.3647 5.3647 5.5022 5.5022 5.5653 5.5653 5.5807 5.5807 5.8203 5.8203 9.0145 9.0145 9.3430 9.3430 9.4002 9.4002 9.6802 9.6802 10.2859 10.2859 10.3736 10.3736 10.4018 10.4018 10.6420 10.6420 10.7195 10.7195 10.7728 10.7728 11.3293 11.3293 11.3688 11.3694 11.4199 11.4199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1859 ( 12374 PWs) bands (ev): -22.5131 -22.5131 -22.4978 -22.4978 -22.1713 -22.1713 -22.1559 -22.1559 -11.5472 -11.5472 -10.7660 -10.7660 -10.7480 -10.7480 -10.7056 -10.7056 -10.6924 -10.6924 -10.6890 -10.6890 -10.3995 -10.3995 -10.0771 -10.0771 -10.0530 -10.0530 -9.9881 -9.9881 -9.8145 -9.8145 -9.7723 -9.7723 -6.2745 -6.2745 -6.2329 -6.2329 -6.0327 -6.0327 -5.9984 -5.9984 -5.9622 -5.9622 -5.9606 -5.9606 -5.9170 -5.9170 -5.8645 -5.8645 -5.6696 -5.6696 -5.6691 -5.6691 -5.6116 -5.6116 -5.6001 -5.6001 1.2935 1.2935 1.4731 1.4731 1.8602 1.8602 1.8648 1.8648 2.1053 2.1053 2.1255 2.1255 2.4371 2.4371 2.4590 2.4590 2.5526 2.5526 2.5794 2.5794 2.6970 2.6970 2.9142 2.9142 3.0390 3.0390 3.0979 3.0979 3.1013 3.1013 3.5334 3.5334 3.5956 3.5956 3.8558 3.8558 3.8944 3.8944 3.9068 3.9068 4.0783 4.0783 4.1578 4.1578 4.2095 4.2095 4.4659 4.4659 4.4882 4.4882 4.6532 4.6532 4.6806 4.6806 4.7945 4.7945 4.8284 4.8284 5.1542 5.1542 5.2411 5.2411 5.2585 5.2585 5.5196 5.5196 5.6182 5.6182 5.6329 5.6329 5.8127 5.8127 9.1384 9.1384 9.3291 9.3291 9.3813 9.3813 9.6728 9.6728 10.1207 10.1207 10.4958 10.4958 10.5360 10.5360 10.7119 10.7119 10.7426 10.7426 10.7780 10.7780 11.2650 11.2650 11.2973 11.2973 11.4121 11.4121 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12351 PWs) bands (ev): -22.5127 -22.5127 -22.4970 -22.4970 -22.1689 -22.1689 -22.1576 -22.1576 -11.4702 -11.4702 -10.8979 -10.8979 -10.7337 -10.7337 -10.7120 -10.7120 -10.6946 -10.6946 -10.6869 -10.6869 -10.4107 -10.4107 -10.0977 -10.0977 -10.0650 -10.0650 -9.9406 -9.9406 -9.8468 -9.8468 -9.8051 -9.8051 -6.2797 -6.2797 -6.1959 -6.1959 -6.0249 -6.0249 -5.9604 -5.9604 -5.9352 -5.9352 -5.9171 -5.9171 -5.8889 -5.8889 -5.8490 -5.8490 -5.6570 -5.6570 -5.6132 -5.6132 -5.6089 -5.6089 -5.5638 -5.5638 1.3868 1.3868 1.4902 1.4902 1.8728 1.8728 1.9387 1.9387 2.0433 2.0433 2.0912 2.0912 2.3036 2.3036 2.5136 2.5136 2.5381 2.5381 2.6513 2.6513 2.8711 2.8711 2.8851 2.8851 3.0177 3.0177 3.1821 3.1821 3.2418 3.2418 3.4532 3.4532 3.5795 3.5795 3.7809 3.7809 3.8968 3.8968 3.9525 3.9525 4.0259 4.0259 4.1674 4.1674 4.1972 4.1972 4.3902 4.3902 4.4368 4.4368 4.4725 4.4725 4.5667 4.5667 4.6413 4.6413 4.7592 4.7592 4.9062 4.9062 5.0191 5.0191 5.0646 5.0646 5.2947 5.2947 5.4139 5.4139 5.4895 5.4895 5.6801 5.6801 9.1902 9.1902 9.4556 9.4556 9.8353 9.8353 9.9458 9.9458 10.2580 10.2580 10.5004 10.5004 10.6387 10.6387 10.7684 10.7684 10.8025 10.8025 10.8647 10.8647 11.1734 11.1734 11.4420 11.4420 11.4905 11.4905 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1859 ( 12346 PWs) bands (ev): -22.5124 -22.5124 -22.4973 -22.4973 -22.1689 -22.1689 -22.1576 -22.1576 -11.4703 -11.4703 -10.9085 -10.9085 -10.7329 -10.7329 -10.7063 -10.7063 -10.6954 -10.6954 -10.6818 -10.6818 -10.3974 -10.3974 -10.1138 -10.1138 -10.0645 -10.0645 -9.9442 -9.9442 -9.8417 -9.8417 -9.8050 -9.8050 -6.2655 -6.2655 -6.2044 -6.2044 -6.0184 -6.0184 -5.9632 -5.9632 -5.9497 -5.9497 -5.9190 -5.9190 -5.8847 -5.8847 -5.8497 -5.8497 -5.6539 -5.6539 -5.6130 -5.6130 -5.6091 -5.6091 -5.5635 -5.5635 1.3935 1.3935 1.4923 1.4923 1.9283 1.9283 1.9381 1.9381 2.0537 2.0537 2.1319 2.1319 2.3040 2.3040 2.3429 2.3429 2.4415 2.4415 2.7118 2.7118 2.9049 2.9049 2.9180 2.9180 2.9841 2.9841 3.1879 3.1879 3.2457 3.2457 3.5238 3.5238 3.6598 3.6598 3.8494 3.8494 3.9395 3.9395 3.9772 3.9772 4.0599 4.0599 4.0775 4.0775 4.1249 4.1249 4.2012 4.2012 4.2945 4.2945 4.5081 4.5081 4.6561 4.6561 4.6981 4.6981 4.8046 4.8046 4.8888 4.8888 4.9883 4.9883 5.1183 5.1183 5.2893 5.2893 5.3794 5.3794 5.5015 5.5015 5.6931 5.6931 9.1532 9.1532 9.5182 9.5182 9.9278 9.9278 9.9739 9.9739 10.1450 10.1450 10.4649 10.4649 10.5129 10.5129 10.7739 10.7739 10.8112 10.8112 10.9416 10.9416 11.2480 11.2480 11.4318 11.4318 11.4666 11.4666 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12326 PWs) bands (ev): -22.5120 -22.5120 -22.4965 -22.4965 -22.1654 -22.1654 -22.1605 -22.1605 -11.3399 -11.3399 -11.0693 -11.0693 -10.7337 -10.7337 -10.7336 -10.7336 -10.6988 -10.6988 -10.6781 -10.6781 -10.3840 -10.3840 -10.1277 -10.1277 -10.0622 -10.0622 -9.9597 -9.9597 -9.8563 -9.8563 -9.8265 -9.8265 -6.2641 -6.2641 -6.1783 -6.1783 -5.9990 -5.9990 -5.9404 -5.9404 -5.9142 -5.9142 -5.8895 -5.8895 -5.8468 -5.8468 -5.8430 -5.8430 -5.6309 -5.6309 -5.6117 -5.6117 -5.5439 -5.5439 -5.5298 -5.5298 1.3879 1.3879 1.6205 1.6205 1.8379 1.8379 1.9147 1.9147 2.1152 2.1152 2.2531 2.2531 2.2774 2.2774 2.2803 2.2803 2.5910 2.5910 2.6927 2.6927 2.7318 2.7318 3.0101 3.0101 3.2243 3.2243 3.3320 3.3320 3.4328 3.4328 3.4445 3.4445 3.6920 3.6920 3.7114 3.7114 3.7736 3.7736 3.8738 3.8738 3.9090 3.9090 3.9751 3.9751 4.0134 4.0134 4.2291 4.2291 4.2916 4.2916 4.3139 4.3139 4.5545 4.5545 4.5627 4.5627 4.7103 4.7103 4.7541 4.7541 4.8541 4.8541 5.0438 5.0438 5.0772 5.0772 5.1556 5.1556 5.2745 5.2745 5.6842 5.6842 9.3136 9.3136 9.3555 9.3555 9.7501 9.7501 10.4507 10.4507 10.6268 10.6268 10.6503 10.6503 10.7400 10.7400 11.0945 11.0945 11.1491 11.1491 11.1917 11.1917 11.2497 11.2497 11.2824 11.2824 11.3915 11.3915 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1859 ( 12338 PWs) bands (ev): -22.5118 -22.5118 -22.4967 -22.4967 -22.1654 -22.1654 -22.1605 -22.1605 -11.3451 -11.3451 -11.0663 -11.0663 -10.7355 -10.7355 -10.7108 -10.7108 -10.6961 -10.6961 -10.6831 -10.6831 -10.4071 -10.4071 -10.1294 -10.1294 -10.0630 -10.0630 -9.9466 -9.9466 -9.8614 -9.8614 -9.8257 -9.8257 -6.2544 -6.2544 -6.1824 -6.1824 -5.9961 -5.9961 -5.9387 -5.9387 -5.9221 -5.9221 -5.8995 -5.8995 -5.8443 -5.8443 -5.8397 -5.8397 -5.6304 -5.6304 -5.6113 -5.6113 -5.5440 -5.5440 -5.5288 -5.5288 1.4190 1.4190 1.5744 1.5744 1.8071 1.8071 1.8824 1.8824 1.9836 1.9836 2.2637 2.2637 2.4047 2.4047 2.4743 2.4743 2.5556 2.5556 2.7403 2.7403 2.8962 2.8962 3.0199 3.0199 3.0770 3.0770 3.1424 3.1424 3.3848 3.3848 3.4796 3.4796 3.6543 3.6543 3.7445 3.7445 3.7784 3.7784 3.8122 3.8122 3.9082 3.9082 3.9488 3.9488 4.1398 4.1398 4.1629 4.1629 4.3720 4.3720 4.3872 4.3872 4.4599 4.4599 4.5478 4.5478 4.6127 4.6127 4.7978 4.7978 4.8652 4.8652 5.0672 5.0672 5.0956 5.0956 5.1505 5.1505 5.3300 5.3300 5.6626 5.6626 9.3532 9.3532 9.3930 9.3930 9.6286 9.6286 10.4282 10.4282 10.4891 10.4891 10.7253 10.7253 10.9070 10.9070 11.0141 11.0141 11.0749 11.0749 11.1675 11.1675 11.2711 11.2711 11.3121 11.3121 11.4206 11.4206 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12334 PWs) bands (ev): -22.5120 -22.5120 -22.4965 -22.4965 -22.1654 -22.1654 -22.1604 -22.1604 -11.3348 -11.3348 -11.0793 -11.0793 -10.7417 -10.7417 -10.7048 -10.7048 -10.6957 -10.6957 -10.6891 -10.6891 -10.3923 -10.3923 -10.1248 -10.1248 -10.0948 -10.0948 -9.9138 -9.9138 -9.8701 -9.8701 -9.8289 -9.8289 -6.2649 -6.2649 -6.1761 -6.1761 -5.9962 -5.9962 -5.9376 -5.9376 -5.9141 -5.9141 -5.8925 -5.8925 -5.8504 -5.8504 -5.8393 -5.8393 -5.6230 -5.6230 -5.6017 -5.6017 -5.5580 -5.5580 -5.5382 -5.5382 1.4857 1.4857 1.5072 1.5072 1.6255 1.6255 2.0409 2.0409 2.0732 2.0732 2.3215 2.3215 2.3411 2.3411 2.4937 2.4937 2.5706 2.5706 2.7162 2.7162 2.9152 2.9152 2.9505 2.9505 3.1101 3.1101 3.2527 3.2527 3.2900 3.2900 3.3357 3.3357 3.5259 3.5259 3.7072 3.7072 3.7808 3.7808 3.8026 3.8026 3.9726 3.9726 4.0802 4.0802 4.1037 4.1037 4.2609 4.2609 4.2734 4.2734 4.4554 4.4554 4.5241 4.5241 4.5361 4.5361 4.6138 4.6138 4.7517 4.7517 4.9369 4.9369 5.0322 5.0322 5.1026 5.1026 5.2038 5.2038 5.4316 5.4316 5.4603 5.4603 9.3598 9.3598 9.5737 9.5737 9.7585 9.7585 10.0775 10.0775 10.4441 10.4441 10.5653 10.5653 10.9675 10.9675 11.0142 11.0142 11.0946 11.0946 11.1372 11.1372 11.1957 11.1957 11.2455 11.2455 11.5648 11.5648 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1859 ( 12317 PWs) bands (ev): -22.5118 -22.5118 -22.4967 -22.4967 -22.1654 -22.1654 -22.1604 -22.1604 -11.3365 -11.3365 -11.0800 -11.0800 -10.7351 -10.7351 -10.7054 -10.7054 -10.6966 -10.6966 -10.6876 -10.6876 -10.3966 -10.3966 -10.1329 -10.1329 -10.0827 -10.0827 -9.9149 -9.9149 -9.8699 -9.8699 -9.8325 -9.8325 -6.2547 -6.2547 -6.1801 -6.1801 -5.9948 -5.9948 -5.9344 -5.9344 -5.9232 -5.9232 -5.9010 -5.9010 -5.8475 -5.8475 -5.8368 -5.8368 -5.6220 -5.6220 -5.6017 -5.6017 -5.5578 -5.5578 -5.5376 -5.5376 1.4767 1.4767 1.5320 1.5320 1.6817 1.6817 1.9610 1.9610 2.0976 2.0976 2.3421 2.3421 2.3703 2.3703 2.4754 2.4754 2.5230 2.5230 2.6627 2.6627 2.8457 2.8457 2.9855 2.9855 3.1208 3.1208 3.1459 3.1459 3.2397 3.2397 3.5100 3.5100 3.6499 3.6499 3.6855 3.6855 3.7664 3.7664 3.9062 3.9062 3.9868 3.9868 4.0386 4.0386 4.1542 4.1542 4.1696 4.1696 4.2665 4.2665 4.4090 4.4090 4.4496 4.4496 4.6189 4.6189 4.6724 4.6724 4.7595 4.7595 4.9229 4.9229 4.9773 4.9773 5.1155 5.1155 5.1542 5.1542 5.4300 5.4300 5.4723 5.4723 9.3527 9.3527 9.7101 9.7101 9.7556 9.7556 10.0232 10.0232 10.2258 10.2258 10.5879 10.5879 10.8619 10.8619 11.0350 11.0350 11.1465 11.1465 11.2183 11.2183 11.2585 11.2585 11.3468 11.3468 11.4783 11.4783 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1859 ( 12346 PWs) bands (ev): -22.5124 -22.5124 -22.4973 -22.4973 -22.1689 -22.1689 -22.1576 -22.1576 -11.4718 -11.4718 -10.9090 -10.9090 -10.7329 -10.7329 -10.6972 -10.6972 -10.6905 -10.6905 -10.6795 -10.6795 -10.4148 -10.4148 -10.1218 -10.1218 -10.0659 -10.0659 -9.9369 -9.9369 -9.8383 -9.8383 -9.8034 -9.8034 -6.2654 -6.2654 -6.2048 -6.2048 -6.0174 -6.0174 -5.9647 -5.9647 -5.9495 -5.9495 -5.9183 -5.9183 -5.8833 -5.8833 -5.8511 -5.8511 -5.6539 -5.6539 -5.6130 -5.6130 -5.6092 -5.6092 -5.5634 -5.5634 1.3926 1.3926 1.4624 1.4624 1.8335 1.8335 1.9212 1.9212 2.0313 2.0313 2.0898 2.0898 2.3158 2.3158 2.4942 2.4942 2.5861 2.5861 2.7813 2.7813 3.0054 3.0054 3.0244 3.0244 3.1003 3.1003 3.1298 3.1298 3.1722 3.1722 3.3538 3.3538 3.5097 3.5097 3.7651 3.7651 3.7972 3.7972 3.9217 3.9217 3.9817 3.9817 4.0124 4.0124 4.1824 4.1824 4.2941 4.2941 4.3739 4.3739 4.5301 4.5301 4.6518 4.6518 4.6915 4.6915 4.8324 4.8324 4.8527 4.8527 5.0541 5.0541 5.1928 5.1928 5.3647 5.3647 5.3962 5.3962 5.4605 5.4605 5.6719 5.6719 9.1864 9.1864 9.5268 9.5268 9.7445 9.7445 9.8771 9.8771 10.2989 10.2989 10.5173 10.5173 10.6330 10.6330 10.7220 10.7220 10.8120 10.8120 10.9885 10.9885 11.1701 11.1701 11.3410 11.3410 11.4896 11.4896 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3254 ev ! total energy = -674.92463839 Ry Harris-Foulkes estimate = -674.92463839 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -184.70931009 Ry hartree contribution = 168.92679566 Ry xc contribution = -168.08828938 Ry ewald contribution = -491.05383458 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file K4Zr5O12.save init_run : 8.03s CPU 5.21s WALL ( 1 calls) electrons : 338.24s CPU 244.31s WALL ( 1 calls) Called by init_run: wfcinit : 6.49s CPU 4.22s WALL ( 1 calls) potinit : 0.26s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 270.01s CPU 205.30s WALL ( 23 calls) sum_band : 57.63s CPU 30.91s WALL ( 23 calls) v_of_rho : 0.48s CPU 0.24s WALL ( 24 calls) v_h : 0.03s CPU 0.02s WALL ( 24 calls) v_xc : 0.45s CPU 0.23s WALL ( 24 calls) newd : 9.49s CPU 5.66s WALL ( 24 calls) mix_rho : 0.45s CPU 0.23s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.11s CPU 0.59s WALL ( 423 calls) cegterg : 258.67s CPU 199.40s WALL ( 207 calls) Called by sum_band: sum_band:bec : 4.60s CPU 2.35s WALL ( 207 calls) addusdens : 5.02s CPU 3.20s WALL ( 23 calls) Called by *egterg: h_psi : 153.14s CPU 102.09s WALL ( 1083 calls) s_psi : 21.50s CPU 16.94s WALL ( 1083 calls) g_psi : 0.24s CPU 0.23s WALL ( 867 calls) cdiaghg : 54.28s CPU 53.86s WALL ( 1074 calls) cegterg:over : 9.57s CPU 9.60s WALL ( 867 calls) cegterg:upda : 10.45s CPU 9.34s WALL ( 867 calls) cegterg:last : 3.09s CPU 3.06s WALL ( 210 calls) cdiaghg:chol : 3.55s CPU 3.48s WALL ( 1074 calls) cdiaghg:inve : 2.52s CPU 2.60s WALL ( 1074 calls) cdiaghg:para : 5.01s CPU 4.92s WALL ( 2148 calls) Called by h_psi: h_psi:vloc : 117.68s CPU 76.70s WALL ( 1083 calls) h_psi:vnl : 34.63s CPU 24.80s WALL ( 1083 calls) add_vuspsi : 17.70s CPU 12.68s WALL ( 1083 calls) General routines calbec : 27.41s CPU 17.49s WALL ( 1290 calls) fft : 1.43s CPU 0.75s WALL ( 728 calls) ffts : 0.15s CPU 0.09s WALL ( 188 calls) fftw : 141.40s CPU 87.79s WALL ( 409452 calls) interpolate : 0.37s CPU 0.20s WALL ( 188 calls) Parallel routines fft_scatter : 52.71s CPU 35.14s WALL ( 410368 calls) PWSCF : 5m50.65s CPU 4m17.21s WALL This run was terminated on: 18:46:53 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=