Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:24:52 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ca.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 24 6 2289 989 142 Max 44 25 7 2292 1011 151 Sum 3109 1799 499 164907 71875 10625 bravais-lattice index = 14 lattice parameter (alat) = 9.8530 a.u. unit-cell volume = 1651.8129 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.853031 celldm(2)= 1.233218 celldm(3)= 1.400269 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 1.233218 0.000000 ) a(3) = ( 0.000000 0.000000 1.400269 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.810886 -0.000000 ) b(3) = ( 0.000000 0.000000 0.714149 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -0.7001343 ) 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 ) ( -0.7001343 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2380496), wk = 0.0555556 k( 3) = ( 0.0000000 0.2702955 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2702955 0.2380496), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2380496), wk = 0.1111111 k( 7) = ( 0.2500000 0.2702955 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2702955 0.2380496), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2380496), wk = 0.0555556 k( 11) = ( -0.5000000 0.2702955 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2702955 0.2380496), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 164907 G-vectors FFT dimensions: ( 60, 72, 80) Smooth grid: 71875 G-vectors FFT dimensions: ( 45, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 278, 154) NL pseudopotentials 0.76 Mb ( 139, 360) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2291) G-vector shells 0.01 Mb ( 1167) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.61 Mb ( 278, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 127.97492, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 total cpu time spent up to now is 27.0 secs total energy = -728.83366634 Ry Harris-Foulkes estimate = -731.52040900 Ry estimated scf accuracy < 3.77252678 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 6.8 total cpu time spent up to now is 45.9 secs total energy = -729.82538809 Ry Harris-Foulkes estimate = -731.93894239 Ry estimated scf accuracy < 4.50248776 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 1.1 total cpu time spent up to now is 53.5 secs total energy = -729.94074556 Ry Harris-Foulkes estimate = -730.23872360 Ry estimated scf accuracy < 0.59878433 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 5.3 total cpu time spent up to now is 72.0 secs total energy = -730.74636715 Ry Harris-Foulkes estimate = -730.95671231 Ry estimated scf accuracy < 0.81162358 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 79.6 secs total energy = -730.66434577 Ry Harris-Foulkes estimate = -730.76527429 Ry estimated scf accuracy < 0.37710340 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 89.1 secs total energy = -730.72774621 Ry Harris-Foulkes estimate = -730.72889642 Ry estimated scf accuracy < 0.02670643 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 5.6 total cpu time spent up to now is 101.3 secs total energy = -730.72323284 Ry Harris-Foulkes estimate = -730.73049747 Ry estimated scf accuracy < 0.02355386 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.8 total cpu time spent up to now is 110.9 secs total energy = -730.72321774 Ry Harris-Foulkes estimate = -730.72499553 Ry estimated scf accuracy < 0.00656467 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-06, avg # of iterations = 5.9 total cpu time spent up to now is 127.8 secs total energy = -730.72563074 Ry Harris-Foulkes estimate = -730.72562477 Ry estimated scf accuracy < 0.00018891 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 3.3 total cpu time spent up to now is 138.9 secs total energy = -730.72555911 Ry Harris-Foulkes estimate = -730.72567802 Ry estimated scf accuracy < 0.00034879 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.4 total cpu time spent up to now is 147.5 secs total energy = -730.72553931 Ry Harris-Foulkes estimate = -730.72557717 Ry estimated scf accuracy < 0.00010343 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-08, avg # of iterations = 3.0 total cpu time spent up to now is 159.1 secs total energy = -730.72557478 Ry Harris-Foulkes estimate = -730.72557609 Ry estimated scf accuracy < 0.00000368 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 4.0 total cpu time spent up to now is 172.1 secs total energy = -730.72557555 Ry Harris-Foulkes estimate = -730.72557577 Ry estimated scf accuracy < 0.00000064 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-10, avg # of iterations = 3.4 total cpu time spent up to now is 183.7 secs total energy = -730.72557573 Ry Harris-Foulkes estimate = -730.72557572 Ry estimated scf accuracy < 0.00000027 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 1.8 total cpu time spent up to now is 192.0 secs total energy = -730.72557565 Ry Harris-Foulkes estimate = -730.72557574 Ry estimated scf accuracy < 0.00000030 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 1.5 total cpu time spent up to now is 200.2 secs total energy = -730.72557563 Ry Harris-Foulkes estimate = -730.72557566 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 3.4 total cpu time spent up to now is 212.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8981 PWs) bands (ev): -33.0530 -33.0530 -33.0372 -33.0372 -26.3339 -26.3339 -26.3116 -26.3116 -16.5456 -16.5456 -16.4561 -16.4561 -16.1283 -16.1283 -16.0920 -16.0920 -14.6691 -14.6691 -14.3906 -14.3906 -14.2650 -14.2650 -14.0709 -14.0709 -14.0204 -14.0204 -13.9722 -13.9722 -13.3965 -13.3965 -12.9707 -12.9707 -12.9609 -12.9609 -12.8482 -12.8482 -12.7884 -12.7884 -12.7221 -12.7221 -12.6378 -12.6378 -12.5437 -12.5437 -9.2094 -9.2094 -9.0555 -9.0555 -8.1537 -8.1537 -8.0842 -8.0842 -7.9433 -7.9433 -7.9403 -7.9403 -2.8432 -2.8432 -2.4160 -2.4160 -1.6751 -1.6751 -1.5496 -1.5496 -0.8022 -0.8022 -0.7498 -0.7498 -0.7254 -0.7254 -0.4720 -0.4720 -0.3394 -0.3394 -0.2294 -0.2294 -0.1853 -0.1853 0.0015 0.0015 0.0061 0.0061 0.0988 0.0988 0.2491 0.2491 0.6198 0.6198 2.8811 2.8811 3.0617 3.0617 3.1049 3.1049 3.2621 3.2621 3.4133 3.4133 3.6428 3.6428 3.7088 3.7088 3.7225 3.7225 3.8372 3.8372 4.0558 4.0558 4.0626 4.0626 4.1454 4.1454 4.2556 4.2556 4.5291 4.5291 4.5302 4.5302 4.5837 4.5837 5.2802 5.2802 5.3380 5.3380 5.5607 5.5607 5.7304 5.7304 9.9343 9.9343 10.3622 10.3622 11.0462 11.0462 11.4832 11.4832 11.5090 11.5090 11.7878 11.7878 12.0463 12.0463 12.2610 12.2610 12.3573 12.3573 12.6071 12.6071 12.6289 12.6289 12.8092 12.8092 13.4396 13.4396 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 0.2380 ( 8964 PWs) bands (ev): -33.0491 -33.0491 -33.0412 -33.0412 -26.3284 -26.3284 -26.3172 -26.3172 -16.5224 -16.5224 -16.4776 -16.4776 -16.1192 -16.1192 -16.1011 -16.1011 -14.5938 -14.5938 -14.4442 -14.4442 -14.2479 -14.2479 -14.1606 -14.1606 -14.0372 -14.0372 -13.9998 -13.9998 -13.2051 -13.2051 -12.9728 -12.9728 -12.9676 -12.9676 -12.9355 -12.9355 -12.7754 -12.7754 -12.7368 -12.7368 -12.6151 -12.6151 -12.5680 -12.5680 -9.1711 -9.1711 -9.0941 -9.0941 -8.1033 -8.1033 -8.0491 -8.0491 -7.9973 -7.9973 -7.9761 -7.9761 -2.7240 -2.7240 -2.5063 -2.5063 -1.6720 -1.6720 -1.6100 -1.6100 -0.7011 -0.7011 -0.6710 -0.6710 -0.6639 -0.6639 -0.5463 -0.5463 -0.4236 -0.4236 -0.3225 -0.3225 -0.0353 -0.0353 -0.0192 -0.0192 0.0318 0.0318 0.1430 0.1430 0.2163 0.2163 0.4115 0.4115 2.9291 2.9291 3.0413 3.0413 3.1232 3.1232 3.2212 3.2212 3.4944 3.4944 3.6423 3.6423 3.6555 3.6555 3.6694 3.6694 3.9627 3.9627 4.0618 4.0618 4.1577 4.1577 4.1883 4.1883 4.2149 4.2149 4.4364 4.4364 4.5297 4.5297 4.5313 4.5313 5.2984 5.2984 5.3259 5.3259 5.5992 5.5992 5.6843 5.6843 10.1960 10.1960 10.3803 10.3803 11.3191 11.3191 11.4591 11.4591 11.4637 11.4637 11.8743 11.8743 12.0789 12.0789 12.2374 12.2374 12.3506 12.3507 12.3744 12.3744 12.5347 12.5347 13.0225 13.0225 13.0725 13.0725 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 0.2703-0.0000 ( 8994 PWs) bands (ev): -33.0530 -33.0530 -33.0372 -33.0372 -26.3337 -26.3337 -26.3115 -26.3115 -16.5553 -16.5552 -16.4661 -16.4660 -16.1781 -16.1770 -16.1337 -16.1329 -14.6594 -14.6577 -14.3456 -14.3266 -14.1479 -14.1243 -14.0238 -14.0171 -13.9637 -13.9439 -13.9352 -13.9079 -13.3960 -13.3959 -13.0012 -12.9920 -12.9475 -12.9424 -12.8819 -12.8742 -12.8691 -12.8581 -12.8313 -12.8299 -12.6423 -12.6422 -12.5437 -12.5437 -9.2382 -9.1893 -9.1017 -9.0905 -8.1771 -8.1335 -8.0986 -8.0921 -8.0212 -8.0079 -7.9500 -7.9481 -2.7344 -2.7338 -2.3965 -2.3913 -1.7914 -1.7890 -1.4821 -1.4791 -0.7204 -0.7176 -0.6819 -0.6818 -0.5950 -0.5872 -0.4631 -0.4591 -0.4510 -0.4445 -0.3096 -0.3018 -0.1174 -0.1113 0.0492 0.0497 0.0576 0.0596 0.0907 0.0908 0.2516 0.2517 0.6089 0.6101 2.8940 2.8981 2.9979 3.0050 3.0335 3.0339 3.3763 3.3776 3.4475 3.4479 3.5046 3.5050 3.6328 3.6354 3.6408 3.6457 3.9166 3.9231 3.9470 3.9505 4.1276 4.1333 4.1837 4.1845 4.2987 4.3003 4.4635 4.4655 4.5207 4.5209 4.5916 4.5925 5.0973 5.1008 5.1948 5.1964 5.6630 5.6665 5.7180 5.7229 9.9988 10.0002 10.4366 10.4372 11.2779 11.2804 11.4441 11.4449 11.6436 11.6471 11.8339 11.8350 12.0684 12.0688 12.3833 12.3843 12.4407 12.4471 12.4581 12.4584 12.6789 12.6886 12.7215 12.7221 13.3130 13.3138 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 0.2703 0.2380 ( 8980 PWs) bands (ev): -33.0491 -33.0491 -33.0412 -33.0412 -26.3282 -26.3282 -26.3171 -26.3171 -16.5323 -16.5322 -16.4878 -16.4877 -16.1667 -16.1657 -16.1445 -16.1436 -14.5810 -14.5784 -14.4141 -14.4046 -14.1467 -14.1224 -14.1040 -14.0854 -13.9810 -13.9569 -13.9473 -13.9267 -13.2047 -13.2041 -12.9775 -12.9714 -12.9555 -12.9343 -12.9227 -12.9167 -12.9030 -12.8987 -12.8749 -12.8646 -12.6184 -12.6183 -12.5692 -12.5691 -9.2016 -9.1673 -9.1278 -9.1236 -8.1349 -8.1002 -8.0732 -8.0693 -8.0392 -8.0386 -7.9881 -7.9874 -2.6515 -2.6501 -2.4853 -2.4818 -1.7139 -1.7131 -1.5602 -1.5579 -0.6318 -0.6313 -0.6137 -0.6136 -0.5684 -0.5668 -0.5214 -0.5194 -0.5033 -0.4985 -0.3258 -0.3248 -0.0448 -0.0418 0.0140 0.0169 0.1236 0.1261 0.1301 0.1304 0.2095 0.2095 0.3962 0.3976 2.8972 2.8993 2.9488 2.9504 3.1237 3.1242 3.2719 3.2719 3.5397 3.5429 3.5511 3.5513 3.6243 3.6312 3.6366 3.6369 3.9556 3.9604 4.0080 4.0135 4.1699 4.1713 4.2084 4.2103 4.2204 4.2234 4.4623 4.4632 4.4974 4.4992 4.5253 4.5255 5.1178 5.1200 5.1751 5.1752 5.6700 5.6712 5.7005 5.7031 10.2412 10.2419 10.4468 10.4472 11.3254 11.3261 11.5117 11.5119 11.6450 11.6476 11.9631 11.9656 12.0540 12.0550 12.2366 12.2378 12.4878 12.4906 12.5227 12.5236 12.6541 12.6549 12.8057 12.8059 13.2815 13.2826 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 = 0.2500-0.0000-0.0000 ( 8972 PWs) bands (ev): -33.0529 -33.0529 -33.0372 -33.0372 -26.3330 -26.3330 -26.3109 -26.3109 -16.5145 -16.5140 -16.4740 -16.4725 -16.1533 -16.1528 -16.0808 -16.0796 -14.5860 -14.5593 -14.4820 -14.4758 -14.2577 -14.2172 -14.2144 -14.1978 -14.0543 -14.0450 -13.9770 -13.9664 -13.1486 -13.1453 -13.1287 -13.1278 -12.9143 -12.9101 -12.9026 -12.8927 -12.8112 -12.8065 -12.7065 -12.7045 -12.6219 -12.6212 -12.6022 -12.6009 -9.1746 -9.1461 -9.0793 -9.0536 -8.0923 -8.0823 -8.0599 -8.0481 -7.9830 -7.9507 -7.9353 -7.9340 -2.5731 -2.5728 -2.3769 -2.3733 -1.5337 -1.5242 -1.5219 -1.5157 -0.9078 -0.9042 -0.7663 -0.7652 -0.7309 -0.7305 -0.4655 -0.4611 -0.3377 -0.3341 -0.2109 -0.2076 -0.1740 -0.1686 -0.0805 -0.0802 0.0083 0.0135 0.1364 0.1407 0.2078 0.2085 0.5610 0.5613 2.8872 2.8879 2.9551 2.9588 3.1111 3.1126 3.3195 3.3270 3.3646 3.3676 3.4829 3.4830 3.6794 3.6894 3.7350 3.7366 3.8681 3.8713 4.0079 4.0101 4.0223 4.0234 4.0603 4.0739 4.1270 4.1324 4.4390 4.4480 4.5094 4.5100 4.5628 4.5643 5.1174 5.1176 5.2608 5.2625 5.4386 5.4391 5.5702 5.5704 10.1103 10.1120 10.5520 10.5520 11.2229 11.2230 11.4916 11.4923 11.5139 11.5163 11.9113 11.9153 12.1635 12.1659 12.2439 12.2451 12.5141 12.5181 12.5663 12.5730 12.6511 12.6545 12.9759 12.9762 13.4705 13.4770 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 = 0.2500-0.0000 0.2380 ( 8997 PWs) bands (ev): -33.0490 -33.0490 -33.0411 -33.0411 -26.3275 -26.3275 -26.3164 -26.3164 -16.5022 -16.5015 -16.4818 -16.4806 -16.1350 -16.1343 -16.0987 -16.0977 -14.5728 -14.5528 -14.5154 -14.5051 -14.2485 -14.2311 -14.2082 -14.2018 -14.0407 -14.0303 -13.9970 -13.9864 -13.1010 -13.0961 -13.0751 -13.0701 -12.9687 -12.9601 -12.9477 -12.9379 -12.7819 -12.7787 -12.7275 -12.7271 -12.6111 -12.6104 -12.6006 -12.6003 -9.1497 -9.1348 -9.0947 -9.0825 -8.0727 -8.0675 -8.0342 -8.0231 -8.0015 -7.9979 -7.9488 -7.9412 -2.5113 -2.5094 -2.4113 -2.4077 -1.5606 -1.5571 -1.5517 -1.5480 -0.8361 -0.8322 -0.7798 -0.7779 -0.6152 -0.6113 -0.4939 -0.4910 -0.4260 -0.4232 -0.3462 -0.3449 -0.0590 -0.0557 -0.0104 -0.0053 0.0453 0.0453 0.1495 0.1515 0.2213 0.2235 0.3755 0.3759 2.9082 2.9095 2.9524 2.9563 3.1674 3.1691 3.2695 3.2732 3.3771 3.3785 3.4296 3.4299 3.6843 3.6883 3.7215 3.7227 3.9690 3.9697 4.0284 4.0296 4.0395 4.0462 4.1213 4.1256 4.1813 4.1858 4.3734 4.3746 4.4604 4.4615 4.4639 4.4657 5.1588 5.1595 5.2295 5.2310 5.4827 5.4830 5.5488 5.5488 10.2726 10.2736 10.4774 10.4776 11.4466 11.4484 11.5463 11.5486 11.6736 11.6768 11.8933 11.8989 12.1994 12.2002 12.2862 12.2888 12.3050 12.3063 12.4751 12.4780 12.4948 12.4959 13.1546 13.1551 13.1664 13.1696 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 0.2703-0.0000 ( 8981 PWs) bands (ev): -33.0529 -33.0529 -33.0372 -33.0372 -26.3328 -26.3328 -26.3109 -26.3109 -16.5270 -16.5264 -16.4835 -16.4821 -16.1980 -16.1971 -16.1225 -16.1209 -14.5730 -14.5406 -14.4622 -14.4489 -14.1836 -14.1465 -14.1144 -14.0915 -13.9644 -13.9563 -13.9370 -13.9099 -13.1589 -13.1558 -13.1085 -13.1059 -12.9484 -12.9415 -12.9037 -12.8912 -12.8746 -12.8550 -12.8491 -12.8281 -12.6237 -12.6209 -12.6082 -12.6069 -9.1941 -9.1470 -9.1237 -9.0831 -8.1340 -8.0819 -8.0570 -8.0547 -8.0162 -7.9981 -7.9929 -7.9383 -2.4669 -2.4654 -2.3649 -2.3572 -1.6078 -1.5976 -1.4449 -1.4397 -0.8451 -0.8411 -0.7653 -0.7543 -0.6096 -0.6058 -0.5151 -0.5099 -0.3046 -0.3040 -0.2687 -0.2596 -0.1156 -0.1083 -0.0363 -0.0351 -0.0032 0.0014 0.1624 0.1669 0.2331 0.2339 0.5455 0.5462 2.8265 2.8298 2.9209 2.9246 3.0641 3.0703 3.2743 3.2809 3.3568 3.3595 3.4417 3.4465 3.6337 3.6372 3.7893 3.7987 3.8780 3.8811 3.9317 3.9423 3.9966 3.9990 4.0597 4.0625 4.2086 4.2137 4.3931 4.4000 4.5012 4.5039 4.5790 4.5813 5.0714 5.0748 5.1268 5.1313 5.4902 5.4937 5.5538 5.5572 10.1182 10.1195 10.6293 10.6304 11.3155 11.3198 11.4858 11.4870 11.7231 11.7235 11.8552 11.8607 12.2058 12.2068 12.4309 12.4318 12.5494 12.5511 12.6089 12.6168 12.6623 12.6685 12.7800 12.7859 13.4161 13.4203 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 0.2703 0.2380 ( 8985 PWs) bands (ev): -33.0490 -33.0490 -33.0411 -33.0411 -26.3273 -26.3273 -26.3164 -26.3164 -16.5139 -16.5131 -16.4920 -16.4908 -16.1792 -16.1782 -16.1414 -16.1401 -14.5592 -14.5329 -14.5007 -14.4830 -14.1605 -14.1350 -14.1208 -14.1013 -13.9640 -13.9539 -13.9470 -13.9289 -13.0926 -13.0869 -13.0758 -13.0714 -12.9605 -12.9529 -12.9226 -12.9171 -12.8989 -12.8897 -12.8673 -12.8523 -12.6148 -12.6124 -12.6070 -12.6052 -9.1745 -9.1495 -9.1254 -9.1052 -8.1158 -8.0869 -8.0595 -8.0368 -8.0268 -8.0020 -7.9833 -7.9612 -2.4383 -2.4377 -2.3880 -2.3830 -1.5699 -1.5635 -1.4801 -1.4781 -0.8217 -0.8175 -0.7768 -0.7712 -0.5652 -0.5589 -0.4716 -0.4661 -0.3823 -0.3743 -0.3354 -0.3270 -0.1056 -0.1028 0.0287 0.0322 0.1005 0.1074 0.1722 0.1763 0.2257 0.2274 0.3562 0.3580 2.8672 2.8698 2.9100 2.9135 3.1072 3.1100 3.2134 3.2171 3.3713 3.3728 3.4195 3.4218 3.6828 3.6878 3.7639 3.7738 3.8758 3.8804 3.9483 3.9555 4.0572 4.0642 4.1260 4.1329 4.2331 4.2370 4.3944 4.3990 4.4416 4.4427 4.4699 4.4712 5.0854 5.0880 5.1161 5.1198 5.5039 5.5061 5.5381 5.5397 10.2891 10.2898 10.5353 10.5359 11.4133 11.4159 11.6026 11.6046 11.7551 11.7586 11.9598 11.9647 12.1598 12.1608 12.3249 12.3275 12.4117 12.4149 12.5627 12.5647 12.7323 12.7354 13.0089 13.0126 13.3662 13.3704 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 =-0.5000 0.0000 0.0000 ( 8982 PWs) bands (ev): -33.0528 -33.0528 -33.0371 -33.0371 -26.3321 -26.3321 -26.3102 -26.3102 -16.5673 -16.5673 -16.3881 -16.3881 -16.1753 -16.1753 -16.0684 -16.0684 -14.8029 -14.8029 -14.3630 -14.3630 -14.2678 -14.2678 -14.0592 -14.0592 -14.0321 -14.0321 -13.9060 -13.9060 -13.4523 -13.4523 -13.0695 -13.0695 -12.9386 -12.9386 -12.7975 -12.7975 -12.7744 -12.7744 -12.7167 -12.7167 -12.6833 -12.6833 -12.5760 -12.5760 -9.1104 -9.1104 -9.0803 -9.0803 -8.0356 -8.0356 -7.9995 -7.9995 -7.9807 -7.9807 -7.9462 -7.9462 -2.3336 -2.3336 -2.1909 -2.1909 -1.5920 -1.5920 -1.4814 -1.4814 -0.8156 -0.8156 -0.7770 -0.7770 -0.7691 -0.7691 -0.4672 -0.4672 -0.3308 -0.3308 -0.1891 -0.1891 -0.1683 -0.1683 -0.1294 -0.1294 -0.0228 -0.0228 0.1487 0.1487 0.1920 0.1920 0.4992 0.4992 2.7886 2.7886 2.9460 2.9460 3.0177 3.0177 3.1577 3.1577 3.4251 3.4251 3.5350 3.5350 3.5444 3.5444 3.6734 3.6734 3.7315 3.7315 3.9997 3.9997 4.0163 4.0163 4.0403 4.0403 4.1209 4.1209 4.4603 4.4603 4.5106 4.5106 4.5298 4.5298 5.0164 5.0164 5.1712 5.1712 5.3259 5.3259 5.4189 5.4189 10.2075 10.2075 10.7488 10.7488 11.3552 11.3552 11.4800 11.4800 11.6593 11.6593 12.0233 12.0233 12.1568 12.1568 12.4498 12.4498 12.5254 12.5254 12.6024 12.6024 12.8065 12.8065 12.8582 12.8582 13.4492 13.4492 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 =-0.5000 0.0000 0.2380 ( 8998 PWs) bands (ev): -33.0489 -33.0489 -33.0410 -33.0410 -26.3267 -26.3267 -26.3157 -26.3157 -16.5253 -16.5253 -16.4360 -16.4360 -16.1494 -16.1494 -16.0961 -16.0961 -14.6859 -14.6859 -14.4405 -14.4405 -14.2506 -14.2506 -14.1712 -14.1712 -14.0360 -14.0360 -13.9884 -13.9884 -13.1872 -13.1872 -13.0516 -13.0516 -12.9851 -12.9851 -12.8861 -12.8861 -12.7682 -12.7682 -12.7142 -12.7142 -12.6673 -12.6673 -12.5973 -12.5973 -9.1041 -9.1041 -9.0889 -9.0889 -8.0248 -8.0248 -8.0064 -8.0064 -7.9750 -7.9750 -7.9580 -7.9580 -2.3029 -2.3029 -2.2314 -2.2314 -1.5524 -1.5524 -1.4965 -1.4965 -0.8123 -0.8123 -0.7920 -0.7920 -0.6569 -0.6569 -0.5201 -0.5201 -0.4360 -0.4360 -0.3673 -0.3673 -0.0783 -0.0783 0.0410 0.0410 0.0700 0.0700 0.1056 0.1056 0.2203 0.2203 0.3582 0.3582 2.8942 2.8942 2.9813 2.9813 3.0106 3.0106 3.0840 3.0840 3.3761 3.3761 3.4252 3.4252 3.5819 3.5819 3.6505 3.6505 3.8412 3.8412 4.0078 4.0078 4.0750 4.0750 4.1143 4.1143 4.1360 4.1360 4.3921 4.3921 4.4141 4.4141 4.4694 4.4694 5.0591 5.0591 5.1339 5.1339 5.3742 5.3742 5.4225 5.4225 10.2845 10.2845 10.5530 10.5530 11.5556 11.5556 11.5745 11.5745 11.8178 11.8178 12.1041 12.1041 12.1727 12.1727 12.2660 12.2660 12.3883 12.3883 12.5311 12.5311 12.8301 12.8301 13.0987 13.0987 13.2825 13.2825 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 =-0.5000 0.2703 0.0000 ( 8984 PWs) bands (ev): -33.0528 -33.0528 -33.0371 -33.0371 -26.3318 -26.3318 -26.3102 -26.3102 -16.5813 -16.5811 -16.3976 -16.3972 -16.2175 -16.2168 -16.1106 -16.1095 -14.8034 -14.7944 -14.2853 -14.2691 -14.1988 -14.1903 -13.9696 -13.9652 -13.9476 -13.9361 -13.9100 -13.9033 -13.4678 -13.4668 -13.0002 -12.9995 -12.9460 -12.9372 -12.9299 -12.9188 -12.8419 -12.8391 -12.7632 -12.7575 -12.6995 -12.6956 -12.5861 -12.5857 -9.1550 -9.1282 -9.1026 -9.0939 -8.1019 -8.0440 -8.0313 -8.0144 -7.9961 -7.9950 -7.9681 -7.9629 -2.3363 -2.3324 -2.0879 -2.0878 -1.5054 -1.5054 -1.4281 -1.4271 -0.9260 -0.9259 -0.7452 -0.7373 -0.6735 -0.6734 -0.4913 -0.4893 -0.2468 -0.2365 -0.2198 -0.2129 -0.2089 -0.2069 -0.1536 -0.1447 0.0892 0.0905 0.1857 0.1862 0.2241 0.2248 0.4700 0.4702 2.7673 2.7693 2.7999 2.8042 2.8911 2.9022 3.1221 3.1269 3.3265 3.3273 3.5191 3.5242 3.6728 3.6728 3.7575 3.7675 3.7985 3.8007 3.8132 3.8136 3.9160 3.9216 4.0430 4.0519 4.2291 4.2307 4.3926 4.3955 4.5378 4.5379 4.5690 4.5699 4.9786 4.9798 5.2007 5.2013 5.2864 5.2875 5.3742 5.3753 10.1591 10.1603 10.8383 10.8384 11.3364 11.3385 11.5838 11.5847 11.8097 11.8132 11.9251 11.9274 12.3157 12.3160 12.4974 12.4984 12.6090 12.6097 12.6114 12.6138 12.6497 12.6506 12.8237 12.8244 13.4587 13.4592 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 =-0.5000 0.2703 0.2380 ( 8992 PWs) bands (ev): -33.0489 -33.0489 -33.0410 -33.0410 -26.3265 -26.3265 -26.3156 -26.3156 -16.5384 -16.5382 -16.4468 -16.4464 -16.1915 -16.1908 -16.1381 -16.1372 -14.6847 -14.6744 -14.4127 -14.3967 -14.1701 -14.1595 -14.0918 -14.0732 -13.9563 -13.9547 -13.9420 -13.9419 -13.2027 -13.1999 -12.9933 -12.9919 -12.9565 -12.9531 -12.9205 -12.9192 -12.8986 -12.8981 -12.8368 -12.8281 -12.6617 -12.6600 -12.6053 -12.6050 -9.1424 -9.1204 -9.1162 -9.1032 -8.0788 -8.0433 -8.0360 -8.0343 -7.9899 -7.9881 -7.9750 -7.9741 -2.2805 -2.2770 -2.1559 -2.1542 -1.4851 -1.4849 -1.4468 -1.4460 -0.8561 -0.8560 -0.7285 -0.7285 -0.6697 -0.6645 -0.5146 -0.5144 -0.4317 -0.4280 -0.3007 -0.2974 -0.0750 -0.0747 0.0455 0.0526 0.1211 0.1256 0.1502 0.1503 0.2272 0.2282 0.3192 0.3198 2.8487 2.8506 2.8817 2.8834 2.8976 2.9040 3.0825 3.0829 3.3313 3.3345 3.4233 3.4290 3.6630 3.6707 3.7390 3.7534 3.8603 3.8658 3.8703 3.8729 3.9307 3.9347 3.9869 3.9937 4.2740 4.2759 4.4050 4.4087 4.4479 4.4494 4.4775 4.4787 5.0343 5.0354 5.1449 5.1457 5.3292 5.3306 5.3716 5.3731 10.2646 10.2654 10.6007 10.6008 11.4886 11.4905 11.6789 11.6795 11.8604 11.8633 12.0714 12.0727 12.2414 12.2415 12.3413 12.3417 12.5065 12.5074 12.5297 12.5302 12.9619 12.9627 13.0524 13.0534 13.3350 13.3366 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 7.6811 ev ! total energy = -730.72557565 Ry Harris-Foulkes estimate = -730.72557565 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -244.63587513 Ry hartree contribution = 188.01563278 Ry xc contribution = -170.18822874 Ry ewald contribution = -503.91710456 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file SrCaxCO3x2.save init_run : 8.65s CPU 4.96s WALL ( 1 calls) electrons : 282.94s CPU 204.05s WALL ( 1 calls) Called by init_run: wfcinit : 7.09s CPU 4.06s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 230.30s CPU 175.57s WALL ( 17 calls) sum_band : 45.88s CPU 24.71s WALL ( 17 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.40s CPU 0.20s WALL ( 18 calls) newd : 6.04s CPU 3.40s WALL ( 18 calls) mix_rho : 0.25s CPU 0.13s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.23s WALL ( 420 calls) cegterg : 225.96s CPU 173.24s WALL ( 204 calls) Called by sum_band: sum_band:bec : 4.77s CPU 2.44s WALL ( 204 calls) addusdens : 2.54s CPU 1.65s WALL ( 17 calls) Called by *egterg: h_psi : 137.08s CPU 92.51s WALL ( 976 calls) s_psi : 10.54s CPU 7.46s WALL ( 976 calls) g_psi : 0.10s CPU 0.08s WALL ( 760 calls) cdiaghg : 62.60s CPU 59.10s WALL ( 964 calls) cegterg:over : 6.83s CPU 6.80s WALL ( 760 calls) cegterg:upda : 5.58s CPU 4.46s WALL ( 760 calls) cegterg:last : 1.50s CPU 1.50s WALL ( 204 calls) cdiaghg:chol : 2.68s CPU 2.53s WALL ( 964 calls) cdiaghg:inve : 1.98s CPU 1.94s WALL ( 964 calls) cdiaghg:para : 4.66s CPU 4.56s WALL ( 1928 calls) Called by h_psi: h_psi:vloc : 115.37s CPU 77.39s WALL ( 976 calls) h_psi:vnl : 21.51s CPU 14.98s WALL ( 976 calls) add_vuspsi : 10.93s CPU 7.45s WALL ( 976 calls) General routines calbec : 16.86s CPU 10.75s WALL ( 1180 calls) fft : 1.27s CPU 0.67s WALL ( 542 calls) ffts : 0.16s CPU 0.09s WALL ( 140 calls) fftw : 140.96s CPU 90.59s WALL ( 399608 calls) interpolate : 0.43s CPU 0.24s WALL ( 140 calls) Parallel routines fft_scatter : 100.08s CPU 66.11s WALL ( 400290 calls) PWSCF : 4m59.78s CPU 3m38.42s WALL This run was terminated on: 22:28:31 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=