Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:16 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 135 61 16 13265 4024 570 Max 136 62 17 13274 4046 579 Sum 4891 2221 595 477753 145215 20661 bravais-lattice index = 14 lattice parameter (alat) = 13.0463 a.u. unit-cell volume = 3334.2464 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 204.00 number of Kohn-Sham states= 244 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 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)= 13.046290 celldm(2)= 1.000000 celldm(3)= 1.733828 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 1.733828 ) 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 0.576759 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Hg 12.00 200.59000 Hg( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 0.8669139 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 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 ) ( 0.8669139 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8669139 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8669139 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8669139 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8669139 ) isym = 11 180 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 = 12 180 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_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 8 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 0.1922529), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1922529), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1922529), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1922529), wk = 0.2500000 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 = 0.2500000 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 Dense grid: 477753 G-vectors FFT dimensions: ( 90, 90, 150) Smooth grid: 145215 G-vectors FFT dimensions: ( 60, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.78 Mb ( 1016, 244) NL pseudopotentials 4.51 Mb ( 508, 582) Each V/rho on FFT grid 0.62 Mb ( 40500) Each G-vector array 0.10 Mb ( 13274) G-vector shells 0.05 Mb ( 5991) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.13 Mb ( 1016, 976) Each subspace H/S matrix 0.91 Mb ( 244, 244) Each matrix 4.33 Mb ( 582, 2, 244) Arrays for rho mixing 4.94 Mb ( 40500, 8) Initial potential from superposition of free atoms starting charge 203.89727, renormalised to 204.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 6.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 37.0 secs total energy = -1357.18650265 Ry Harris-Foulkes estimate = -1367.01520391 Ry estimated scf accuracy < 12.05849603 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-03, avg # of iterations = 4.2 total cpu time spent up to now is 67.6 secs total energy = -1354.95830447 Ry Harris-Foulkes estimate = -1374.36740023 Ry estimated scf accuracy < 53.87352161 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-03, avg # of iterations = 4.0 total cpu time spent up to now is 93.9 secs total energy = -1364.59712830 Ry Harris-Foulkes estimate = -1364.69233781 Ry estimated scf accuracy < 0.46515090 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.6 total cpu time spent up to now is 114.6 secs total energy = -1364.57559311 Ry Harris-Foulkes estimate = -1364.64704018 Ry estimated scf accuracy < 0.19429970 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-05, avg # of iterations = 4.4 total cpu time spent up to now is 136.1 secs total energy = -1364.61008733 Ry Harris-Foulkes estimate = -1364.61266349 Ry estimated scf accuracy < 0.00562400 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 5.0 total cpu time spent up to now is 175.4 secs total energy = -1364.62007858 Ry Harris-Foulkes estimate = -1364.62127432 Ry estimated scf accuracy < 0.00307983 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 5.2 total cpu time spent up to now is 196.9 secs total energy = -1364.62021584 Ry Harris-Foulkes estimate = -1364.62042753 Ry estimated scf accuracy < 0.00037087 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 5.1 total cpu time spent up to now is 232.0 secs total energy = -1364.62038240 Ry Harris-Foulkes estimate = -1364.62058315 Ry estimated scf accuracy < 0.00047321 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 249.2 secs total energy = -1364.62039968 Ry Harris-Foulkes estimate = -1364.62042264 Ry estimated scf accuracy < 0.00004890 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 5.5 total cpu time spent up to now is 281.8 secs total energy = -1364.62042543 Ry Harris-Foulkes estimate = -1364.62042839 Ry estimated scf accuracy < 0.00000634 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 300.0 secs total energy = -1364.62042613 Ry Harris-Foulkes estimate = -1364.62042634 Ry estimated scf accuracy < 0.00000048 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 4.1 total cpu time spent up to now is 332.4 secs total energy = -1364.62042657 Ry Harris-Foulkes estimate = -1364.62042664 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.9 total cpu time spent up to now is 350.1 secs total energy = -1364.62042657 Ry Harris-Foulkes estimate = -1364.62042660 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 4.0 total cpu time spent up to now is 375.8 secs total energy = -1364.62042660 Ry Harris-Foulkes estimate = -1364.62042660 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 391.6 secs total energy = -1364.62042659 Ry Harris-Foulkes estimate = -1364.62042660 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-12, avg # of iterations = 3.0 total cpu time spent up to now is 412.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18175 PWs) bands (ev): -18.0181 -18.0181 -18.0158 -18.0158 -17.8991 -17.8991 -17.8980 -17.8980 -17.3795 -17.3795 -17.3780 -17.3780 -9.7552 -9.7552 -9.7071 -9.7071 -9.5878 -9.5878 -9.5398 -9.5398 -9.4159 -9.4159 -9.3701 -9.3701 -8.9919 -8.9919 -8.9798 -8.9798 -8.8930 -8.8930 -8.8710 -8.8710 -8.7591 -8.7591 -8.7540 -8.7540 -4.8109 -4.8109 -4.7916 -4.7916 -4.4110 -4.4110 -4.4085 -4.4085 -3.9488 -3.9488 -3.9336 -3.9336 -3.0724 -3.0724 -3.0401 -3.0401 -2.8452 -2.8452 -2.8009 -2.8009 -2.5605 -2.5605 -2.5458 -2.5458 -2.4511 -2.4511 -2.4109 -2.4109 -2.0997 -2.0997 -2.0302 -2.0302 -2.0014 -2.0014 -1.8933 -1.8933 -0.1323 -0.1323 0.1038 0.1038 0.1107 0.1107 0.1266 0.1266 0.1327 0.1327 0.1517 0.1517 0.2899 0.2899 0.2970 0.2970 0.3287 0.3287 0.3308 0.3308 0.3534 0.3534 0.3859 0.3859 1.2747 1.2747 1.5391 1.5391 1.5487 1.5487 1.5747 1.5747 1.6155 1.6155 1.6927 1.6927 1.7110 1.7110 1.7790 1.7790 1.8666 1.8666 1.8897 1.8897 1.9092 1.9092 1.9235 1.9235 2.1728 2.1728 2.1774 2.1774 2.4226 2.4226 2.4273 2.4273 2.4394 2.4394 2.4863 2.4863 2.7544 2.7544 3.1814 3.1814 4.1296 4.1296 4.6150 4.6150 4.6989 4.6989 4.7328 4.7328 4.8357 4.8357 5.0809 5.0809 5.1088 5.1088 5.1226 5.1226 5.1721 5.1721 5.2084 5.2084 5.5263 5.5263 5.5779 5.5779 5.6074 5.6074 5.6177 5.6177 5.7316 5.7316 5.8049 5.8049 5.9229 5.9229 5.9877 5.9877 6.0188 6.0188 6.0693 6.0693 6.1840 6.1840 6.3009 6.3009 6.4168 6.4168 6.4224 6.4224 6.6482 6.6482 6.7177 6.7177 6.7612 6.7612 6.8439 6.8439 6.9135 6.9135 6.9343 6.9343 6.9365 6.9365 7.0508 7.0508 7.1113 7.1113 7.2482 7.2482 9.5092 9.5092 9.6980 9.6980 9.8805 9.8805 11.1098 11.1098 11.1899 11.1899 11.1947 11.1947 11.2545 11.2545 11.3632 11.3632 11.3893 11.3893 11.6866 11.6866 11.8481 11.8481 11.8670 11.8670 11.9433 11.9433 12.4578 12.4578 12.5101 12.5101 12.6411 12.6411 12.7503 12.7503 12.7650 12.7650 12.9172 12.9172 12.9803 12.9803 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1923 ( 18158 PWs) bands (ev): -18.0175 -18.0175 -18.0163 -18.0163 -17.8988 -17.8988 -17.8983 -17.8983 -17.3791 -17.3791 -17.3783 -17.3783 -9.8134 -9.7651 -9.7532 -9.7054 -9.5910 -9.5425 -9.4229 -9.4046 -9.4046 -9.3819 -9.3817 -9.3615 -9.1891 -9.1869 -8.9896 -8.9775 -8.8874 -8.8865 -8.8765 -8.8760 -8.7608 -8.7552 -8.6667 -8.6654 -4.8105 -4.8018 -4.8004 -4.7895 -4.4482 -4.4469 -4.3777 -4.3738 -3.9579 -3.9523 -3.9316 -3.9220 -3.0729 -3.0587 -3.0535 -3.0347 -2.8494 -2.8302 -2.8197 -2.7927 -2.6077 -2.6022 -2.5484 -2.5198 -2.5006 -2.4944 -2.3419 -2.3345 -2.0982 -2.0742 -2.0604 -2.0442 -1.9955 -1.9544 -1.9461 -1.8751 -0.0720 -0.0505 0.0477 0.0700 0.1103 0.1237 0.1260 0.1288 0.1295 0.1297 0.1304 0.1534 0.2857 0.2887 0.2932 0.2956 0.3069 0.3275 0.3346 0.3378 0.3423 0.3569 0.3848 0.4117 1.3439 1.3527 1.4915 1.5167 1.5339 1.5359 1.5587 1.5757 1.5801 1.6114 1.6726 1.7010 1.7082 1.7424 1.7626 1.7895 1.8706 1.8725 1.8785 1.8860 1.8873 1.8899 1.9089 1.9152 2.1638 2.1666 2.1828 2.1849 2.4212 2.4234 2.4277 2.4303 2.4432 2.4653 2.4685 2.4856 2.7950 2.8029 2.9632 2.9713 4.5559 4.5978 4.6269 4.6311 4.6394 4.6627 4.6683 4.6765 4.8122 4.8432 4.9556 4.9862 5.0317 5.0618 5.1454 5.1826 5.2981 5.3479 5.3955 5.4015 5.4034 5.4656 5.4842 5.4873 5.4994 5.5001 5.5564 5.5601 5.7733 5.7975 5.8220 5.8670 5.8923 5.9228 5.9438 5.9524 6.0895 6.1057 6.1558 6.2146 6.2365 6.2569 6.3350 6.3705 6.4269 6.4297 6.4431 6.4512 6.5190 6.5214 6.5271 6.5697 6.5752 6.5902 6.6314 6.6516 6.6740 6.7265 6.7372 6.8092 7.0852 7.1200 7.2156 7.2187 7.2437 7.2526 7.3313 7.3376 9.6389 9.6553 9.7743 9.8204 9.9917 10.0036 10.6483 10.6634 11.1504 11.1970 11.3221 11.3234 11.4063 11.4530 11.5069 11.5131 11.5321 11.5836 11.5838 11.6140 11.6160 11.6380 11.7094 11.8503 11.8778 11.9664 12.0142 12.0149 12.5042 12.5181 12.5616 12.6239 12.6321 12.7119 12.7160 12.7392 13.0892 13.1337 13.2220 13.2348 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 18137 PWs) bands (ev): -17.9992 -17.9992 -17.9972 -17.9972 -17.9127 -17.9127 -17.9116 -17.9116 -17.3866 -17.3866 -17.3849 -17.3849 -9.7235 -9.7221 -9.6932 -9.6922 -9.5715 -9.5680 -9.4996 -9.4977 -9.4458 -9.4454 -9.3578 -9.3575 -9.0213 -9.0171 -9.0046 -9.0042 -8.9630 -8.9623 -8.8752 -8.8743 -8.7642 -8.7603 -8.7459 -8.7440 -4.7337 -4.7303 -4.7144 -4.7001 -4.4719 -4.4427 -4.4274 -4.4174 -3.9867 -3.9705 -3.9668 -3.9575 -2.9352 -2.9331 -2.9316 -2.9285 -2.7860 -2.7825 -2.7714 -2.7367 -2.6083 -2.5743 -2.5679 -2.5557 -2.4981 -2.4741 -2.4433 -2.4366 -2.1521 -2.1403 -2.1195 -2.1016 -2.0671 -2.0554 -1.9706 -1.9696 -0.0623 -0.0501 0.0904 0.0920 0.1069 0.1110 0.1165 0.1316 0.1393 0.1406 0.1567 0.1599 0.3118 0.3133 0.3185 0.3258 0.3386 0.3404 0.3471 0.3501 0.3581 0.3585 0.3862 0.3971 1.3332 1.3547 1.4910 1.4988 1.5126 1.5215 1.5857 1.5943 1.6139 1.6196 1.6642 1.6749 1.7503 1.7807 1.7996 1.8012 1.8714 1.8758 1.8793 1.8845 1.9209 1.9405 1.9468 1.9550 2.1532 2.1649 2.1687 2.1725 2.3697 2.3746 2.3834 2.3839 2.4040 2.4040 2.4232 2.4276 2.7884 2.7897 3.2331 3.2357 4.0248 4.0357 4.2498 4.2537 4.3151 4.3738 4.4717 4.4773 4.7084 4.7155 4.7959 4.8772 5.0714 5.0836 5.1086 5.2401 5.3136 5.3419 5.3895 5.3926 5.4496 5.4953 5.5389 5.5588 5.6854 5.6997 5.7192 5.7495 5.7679 5.7705 5.9610 5.9771 5.9842 5.9869 6.0084 6.0352 6.0441 6.0707 6.1056 6.1241 6.2217 6.2387 6.3885 6.3910 6.4295 6.4382 6.5104 6.5207 6.5828 6.5870 6.6076 6.6170 6.6921 6.7204 6.7367 6.7436 6.7480 6.7550 6.9184 6.9492 6.9719 7.0130 7.0250 7.0611 7.0980 7.1239 7.1699 7.1829 9.7351 9.7499 9.9649 9.9735 10.2073 10.2164 10.9918 11.0327 11.1330 11.1451 11.1757 11.1982 11.2855 11.3157 11.4477 11.4548 11.6233 11.6461 11.6689 11.7256 11.7914 11.7985 11.9734 11.9856 12.1946 12.2182 12.3510 12.4458 12.4789 12.4883 12.7200 12.7333 12.7496 12.7682 12.8590 12.8898 13.1528 13.1752 13.2462 13.2607 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1923 ( 18118 PWs) bands (ev): -17.9987 -17.9987 -17.9977 -17.9977 -17.9125 -17.9124 -17.9119 -17.9119 -17.3862 -17.3862 -17.3854 -17.3853 -9.7722 -9.7439 -9.7062 -9.6791 -9.5746 -9.5472 -9.4522 -9.4413 -9.4185 -9.4152 -9.3243 -9.2997 -9.2018 -9.1993 -8.9858 -8.9772 -8.9401 -8.9390 -8.8829 -8.8805 -8.7831 -8.7778 -8.6836 -8.6830 -4.7333 -4.7318 -4.7098 -4.7029 -4.4732 -4.4606 -4.4158 -4.4130 -3.9916 -3.9835 -3.9569 -3.9491 -2.9389 -2.9377 -2.9265 -2.9241 -2.7889 -2.7839 -2.7646 -2.7491 -2.6078 -2.5911 -2.5480 -2.5343 -2.5156 -2.5060 -2.4452 -2.4192 -2.1522 -2.1327 -2.1203 -2.1020 -2.0728 -2.0313 -2.0006 -1.9500 -0.0230 -0.0002 0.0631 0.0684 0.0950 0.1036 0.1176 0.1258 0.1386 0.1459 0.1517 0.1749 0.3118 0.3128 0.3164 0.3188 0.3299 0.3394 0.3432 0.3461 0.3551 0.3573 0.3924 0.4112 1.3807 1.4141 1.4697 1.4994 1.5132 1.5309 1.5492 1.5649 1.5825 1.6009 1.6794 1.7099 1.7340 1.7579 1.8066 1.8224 1.8685 1.8722 1.8797 1.8828 1.9173 1.9242 1.9358 1.9447 2.1531 2.1577 2.1746 2.1757 2.3732 2.3802 2.3813 2.3847 2.4092 2.4107 2.4189 2.4221 2.8436 2.8578 3.0382 3.0516 4.0673 4.0784 4.2203 4.2729 4.4402 4.4898 4.5309 4.5497 4.6979 4.7172 4.8710 4.9073 5.0053 5.0999 5.1643 5.1995 5.2395 5.2844 5.4001 5.4357 5.4423 5.4752 5.5023 5.5336 5.6867 5.7396 5.8218 5.8426 5.8662 5.8739 5.8990 5.9096 5.9282 5.9468 5.9751 5.9865 6.0449 6.0742 6.1818 6.2072 6.2434 6.2648 6.2860 6.3337 6.4407 6.4602 6.4737 6.4994 6.5344 6.5361 6.5514 6.5562 6.6246 6.6295 6.6690 6.6910 6.7134 6.7423 6.8405 6.8973 6.9630 7.0210 7.0933 7.1045 7.1404 7.1917 7.2070 7.2209 9.9083 9.9293 10.1022 10.1197 10.1888 10.2054 10.7635 10.7716 11.0049 11.0403 11.1041 11.1497 11.2747 11.3282 11.4133 11.4471 11.6737 11.7022 11.7749 11.8049 11.8910 11.9140 11.9861 12.0016 12.0422 12.0871 12.1976 12.2616 12.5257 12.5461 12.6166 12.6929 12.7734 12.7961 12.9654 12.9752 13.1770 13.2009 13.3264 13.3421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 18186 PWs) bands (ev): -17.9700 -17.9700 -17.9686 -17.9686 -17.9363 -17.9363 -17.9351 -17.9351 -17.3941 -17.3941 -17.3922 -17.3922 -9.6906 -9.6906 -9.6221 -9.6221 -9.5875 -9.5875 -9.5506 -9.5506 -9.3883 -9.3883 -9.3042 -9.3042 -9.1347 -9.1347 -9.0270 -9.0270 -9.0200 -9.0200 -8.8410 -8.8410 -8.7831 -8.7831 -8.7370 -8.7370 -4.6121 -4.6121 -4.5906 -4.5906 -4.5086 -4.5086 -4.4959 -4.4959 -4.0096 -4.0096 -3.9963 -3.9963 -2.7702 -2.7702 -2.7312 -2.7312 -2.6986 -2.6986 -2.6767 -2.6767 -2.6301 -2.6301 -2.5953 -2.5953 -2.5668 -2.5668 -2.5294 -2.5294 -2.2043 -2.2043 -2.1912 -2.1912 -2.1251 -2.1251 -2.0617 -2.0617 0.0432 0.0432 0.0666 0.0666 0.0748 0.0748 0.1337 0.1337 0.1460 0.1460 0.1585 0.1585 0.3265 0.3265 0.3380 0.3380 0.3661 0.3661 0.3676 0.3676 0.3774 0.3774 0.3929 0.3929 1.4180 1.4180 1.4366 1.4366 1.4926 1.4926 1.5856 1.5856 1.6395 1.6395 1.6476 1.6476 1.8078 1.8078 1.8373 1.8373 1.8832 1.8832 1.9230 1.9230 1.9386 1.9386 1.9625 1.9625 2.1787 2.1787 2.1991 2.1991 2.2644 2.2644 2.2720 2.2720 2.3824 2.3824 2.3923 2.3923 3.0434 3.0434 3.1005 3.1005 3.6979 3.6979 3.8195 3.8195 4.2621 4.2621 4.5133 4.5133 4.5397 4.5397 4.6050 4.6050 5.0610 5.0610 5.2530 5.2530 5.4007 5.4007 5.4348 5.4348 5.5181 5.5181 5.6085 5.6085 5.7261 5.7261 5.8144 5.8144 5.8720 5.8720 5.9564 5.9564 5.9919 5.9919 6.0297 6.0297 6.1473 6.1473 6.2001 6.2001 6.3715 6.3715 6.3951 6.3951 6.4232 6.4232 6.4869 6.4869 6.6001 6.6001 6.6098 6.6098 6.6437 6.6437 6.6878 6.6878 6.7787 6.7787 6.8339 6.8339 6.9295 6.9295 7.0266 7.0266 7.0422 7.0422 7.0732 7.0732 9.9700 9.9700 10.2153 10.2153 10.5421 10.5421 10.7921 10.7921 11.0324 11.0324 11.0785 11.0785 11.1644 11.1644 11.4065 11.4065 11.9121 11.9121 12.0526 12.0526 12.2269 12.2269 12.3218 12.3218 12.3560 12.3560 12.3757 12.3757 12.5527 12.5527 12.7804 12.7804 12.8643 12.8643 13.1271 13.1271 13.1667 13.1667 13.2769 13.2769 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 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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 0.0000 0.0000 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 0.1923 ( 18146 PWs) bands (ev): -17.9697 -17.9697 -17.9690 -17.9689 -17.9360 -17.9360 -17.9354 -17.9354 -17.3937 -17.3936 -17.3927 -17.3927 -9.7131 -9.7055 -9.6568 -9.6511 -9.5408 -9.5371 -9.5171 -9.5155 -9.4088 -9.3959 -9.2802 -9.2665 -9.2233 -9.2232 -9.0100 -9.0072 -8.9869 -8.9865 -8.8642 -8.8621 -8.7999 -8.7938 -8.7136 -8.7133 -4.6163 -4.6060 -4.5957 -4.5844 -4.5068 -4.5042 -4.5004 -4.4981 -4.0252 -4.0175 -3.9888 -3.9831 -2.7741 -2.7503 -2.7500 -2.7359 -2.6991 -2.6863 -2.6636 -2.6573 -2.6430 -2.6135 -2.6030 -2.5839 -2.5747 -2.5742 -2.5554 -2.5384 -2.2136 -2.2043 -2.1861 -2.1793 -2.1422 -2.1127 -2.0774 -2.0448 0.0174 0.0543 0.0602 0.0630 0.0921 0.0980 0.1053 0.1295 0.1322 0.1630 0.1657 0.1865 0.3279 0.3288 0.3349 0.3353 0.3525 0.3601 0.3677 0.3680 0.3701 0.3754 0.3965 0.4049 1.3991 1.4445 1.4489 1.4685 1.4991 1.5141 1.5640 1.5865 1.5964 1.5980 1.6428 1.6895 1.8079 1.8170 1.8220 1.8373 1.8725 1.8921 1.9134 1.9261 1.9383 1.9403 1.9491 1.9657 2.1832 2.1873 2.1939 2.1974 2.2608 2.2663 2.2706 2.2727 2.3837 2.3850 2.3898 2.3900 3.0895 3.1184 3.1191 3.1387 3.5957 3.6186 3.6217 3.6452 4.3042 4.3044 4.3660 4.3790 4.7219 4.7491 4.8551 4.8894 5.0416 5.0817 5.2732 5.2848 5.3650 5.3799 5.4114 5.4391 5.4847 5.5093 5.5190 5.5391 5.7477 5.7718 5.7829 5.7977 5.8913 5.9051 5.9325 5.9513 5.9865 5.9946 6.0500 6.0611 6.1704 6.1724 6.1937 6.1970 6.2494 6.2561 6.3028 6.3034 6.4445 6.4570 6.4836 6.5648 6.5784 6.6204 6.6288 6.6611 6.6759 6.7007 6.7011 6.7227 6.7528 6.7915 6.7996 6.8400 6.9027 6.9223 6.9681 6.9754 6.9888 7.0302 7.0387 7.0800 10.1607 10.2139 10.3069 10.3390 10.5751 10.5794 10.6296 10.6496 10.8690 10.8804 10.9326 10.9469 11.1715 11.2071 11.3081 11.3317 11.9492 12.0548 12.0573 12.1028 12.2759 12.2846 12.3099 12.3191 12.3647 12.3684 12.4102 12.4324 12.5125 12.5290 12.6237 12.6676 12.6941 12.7611 12.7784 12.8041 13.4897 13.4955 13.6239 13.7165 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 18118 PWs) bands (ev): -17.9716 -17.9716 -17.9701 -17.9701 -17.9346 -17.9346 -17.9334 -17.9334 -17.3943 -17.3943 -17.3924 -17.3924 -9.6770 -9.6765 -9.6644 -9.6625 -9.5530 -9.5510 -9.5158 -9.5111 -9.4461 -9.4418 -9.3067 -9.3050 -9.1258 -9.1243 -9.0318 -9.0296 -9.0182 -9.0177 -8.8304 -8.8304 -8.7711 -8.7644 -8.7607 -8.7573 -4.6428 -4.6088 -4.6030 -4.5860 -4.5361 -4.4861 -4.4808 -4.4605 -4.0171 -4.0056 -4.0012 -3.9960 -2.8013 -2.7969 -2.7343 -2.7297 -2.7196 -2.6946 -2.6928 -2.6824 -2.6263 -2.5961 -2.5953 -2.5796 -2.5774 -2.5241 -2.5144 -2.5017 -2.2058 -2.2002 -2.1961 -2.1783 -2.1425 -2.1271 -2.0716 -2.0670 0.0191 0.0314 0.0627 0.0730 0.0814 0.0903 0.1319 0.1361 0.1438 0.1511 0.1654 0.1657 0.3267 0.3331 0.3399 0.3429 0.3560 0.3581 0.3611 0.3685 0.3724 0.3789 0.3931 0.3957 1.3899 1.4136 1.4333 1.4540 1.4882 1.5172 1.5576 1.5944 1.6082 1.6369 1.6575 1.6768 1.8042 1.8083 1.8241 1.8418 1.8696 1.8863 1.9075 1.9143 1.9464 1.9612 1.9747 1.9757 2.1486 2.1607 2.1780 2.1836 2.2721 2.2801 2.2914 2.2943 2.3855 2.3865 2.3916 2.3937 2.9592 2.9620 3.2999 3.3087 3.5081 3.5151 3.8824 3.9028 4.3515 4.3954 4.4124 4.4361 4.4538 4.5093 4.6314 4.6915 4.7914 4.8456 5.2593 5.3486 5.4749 5.4758 5.4880 5.5299 5.5543 5.5967 5.6245 5.6532 5.6999 5.7046 5.8242 5.8431 5.8752 5.8895 5.9372 5.9460 5.9785 5.9895 6.0365 6.0928 6.1869 6.2104 6.2234 6.2413 6.2793 6.2950 6.3867 6.4254 6.4419 6.4508 6.4904 6.4966 6.5185 6.5543 6.5708 6.5833 6.6448 6.6476 6.6751 6.6816 6.7616 6.7651 6.8331 6.8733 6.8786 6.9110 7.0108 7.0203 7.0458 7.0630 7.0780 7.0863 9.9397 9.9486 10.2036 10.2068 10.4001 10.4163 10.7744 10.8616 10.9408 11.0328 11.0528 11.0682 11.4377 11.5178 11.6073 11.6976 11.9713 11.9984 12.0526 12.0907 12.1142 12.1373 12.2211 12.2466 12.2773 12.2915 12.4545 12.4777 12.5273 12.5594 12.7617 12.7670 12.8191 12.8742 12.9577 12.9630 12.9991 13.0016 13.1202 13.1524 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1923 ( 18142 PWs) bands (ev): -17.9712 -17.9712 -17.9705 -17.9705 -17.9343 -17.9343 -17.9337 -17.9337 -17.3938 -17.3938 -17.3929 -17.3928 -9.7136 -9.7044 -9.6518 -9.6454 -9.5540 -9.5460 -9.4922 -9.4886 -9.4274 -9.4201 -9.2841 -9.2747 -9.2241 -9.2200 -9.0030 -8.9995 -8.9919 -8.9886 -8.8554 -8.8536 -8.8059 -8.8005 -8.7142 -8.7138 -4.6390 -4.6237 -4.5923 -4.5817 -4.5252 -4.5006 -4.4748 -4.4645 -4.0272 -4.0197 -3.9904 -3.9851 -2.8077 -2.7766 -2.7563 -2.7203 -2.7099 -2.6965 -2.6813 -2.6748 -2.6192 -2.6045 -2.5985 -2.5769 -2.5737 -2.5470 -2.5254 -2.5063 -2.2124 -2.2042 -2.1824 -2.1743 -2.1537 -2.1215 -2.0829 -2.0515 0.0202 0.0369 0.0576 0.0724 0.0808 0.0955 0.1238 0.1258 0.1457 0.1618 0.1686 0.1848 0.3280 0.3319 0.3366 0.3400 0.3493 0.3560 0.3578 0.3596 0.3723 0.3765 0.3981 0.4069 1.3921 1.4495 1.4498 1.4772 1.4891 1.4981 1.5675 1.5727 1.6008 1.6085 1.6421 1.6959 1.7992 1.8057 1.8317 1.8399 1.8638 1.8731 1.9097 1.9180 1.9496 1.9555 1.9645 1.9734 2.1530 2.1590 2.1789 2.1824 2.2724 2.2775 2.2935 2.2964 2.3846 2.3863 2.3913 2.3931 3.0259 3.0374 3.1984 3.2061 3.5731 3.5852 3.7263 3.7506 4.2523 4.2799 4.3237 4.3379 4.6641 4.6879 4.8396 4.8696 4.9862 5.0030 5.2880 5.3171 5.3897 5.3962 5.4158 5.4463 5.5049 5.5441 5.6153 5.6512 5.7533 5.7811 5.8240 5.8582 5.8794 5.8911 5.9455 5.9751 6.0025 6.0230 6.0672 6.0849 6.1216 6.1348 6.1559 6.1710 6.2418 6.2590 6.2945 6.3169 6.4814 6.5108 6.5217 6.5255 6.5731 6.5824 6.5918 6.6172 6.6273 6.6599 6.6986 6.7330 6.7598 6.7824 6.7936 6.8451 6.8922 6.9074 6.9489 6.9879 7.0010 7.0195 7.0673 7.0867 10.1335 10.1829 10.3068 10.3251 10.4435 10.4588 10.6754 10.7124 10.7606 10.7836 10.9022 10.9306 11.4848 11.5594 11.6158 11.6919 11.9179 11.9550 11.9999 12.0222 12.1573 12.1858 12.2410 12.2871 12.3127 12.3555 12.4122 12.4417 12.5289 12.5374 12.5732 12.6064 12.7413 12.7653 12.8003 12.8270 13.2946 13.3434 13.3868 13.4114 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 7.7833 ev ! total energy = -1364.62042659 Ry Harris-Foulkes estimate = -1364.62042660 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -321.54753168 Ry hartree contribution = 302.81914745 Ry xc contribution = -403.78769824 Ry ewald contribution = -942.10434413 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file BaHgO2.save init_run : 11.56s CPU 8.18s WALL ( 1 calls) electrons : 518.33s CPU 402.39s WALL ( 1 calls) Called by init_run: wfcinit : 7.66s CPU 5.50s WALL ( 1 calls) potinit : 0.43s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 377.03s CPU 323.23s WALL ( 16 calls) sum_band : 117.86s CPU 63.69s WALL ( 16 calls) v_of_rho : 1.12s CPU 0.58s WALL ( 17 calls) v_h : 0.09s CPU 0.05s WALL ( 17 calls) v_xc : 1.02s CPU 0.53s WALL ( 17 calls) newd : 21.59s CPU 14.23s WALL ( 17 calls) mix_rho : 0.78s CPU 0.40s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.65s CPU 0.87s WALL ( 264 calls) cegterg : 357.36s CPU 312.91s WALL ( 128 calls) Called by sum_band: sum_band:bec : 7.92s CPU 4.02s WALL ( 128 calls) addusdens : 15.65s CPU 10.59s WALL ( 16 calls) Called by *egterg: h_psi : 192.94s CPU 148.29s WALL ( 644 calls) s_psi : 24.72s CPU 24.67s WALL ( 644 calls) g_psi : 0.49s CPU 0.52s WALL ( 508 calls) cdiaghg : 87.22s CPU 88.46s WALL ( 636 calls) cegterg:over : 20.90s CPU 20.90s WALL ( 508 calls) cegterg:upda : 16.48s CPU 16.76s WALL ( 508 calls) cegterg:last : 7.65s CPU 7.67s WALL ( 136 calls) cdiaghg:chol : 5.93s CPU 6.06s WALL ( 636 calls) cdiaghg:inve : 4.48s CPU 4.62s WALL ( 636 calls) cdiaghg:para : 9.34s CPU 9.32s WALL ( 1272 calls) Called by h_psi: h_psi:vloc : 147.94s CPU 103.46s WALL ( 644 calls) h_psi:vnl : 43.24s CPU 43.50s WALL ( 644 calls) add_vuspsi : 22.08s CPU 22.32s WALL ( 644 calls) General routines calbec : 42.13s CPU 31.86s WALL ( 772 calls) fft : 2.83s CPU 1.45s WALL ( 511 calls) ffts : 0.26s CPU 0.14s WALL ( 132 calls) fftw : 184.75s CPU 118.34s WALL ( 423332 calls) interpolate : 0.89s CPU 0.46s WALL ( 132 calls) Parallel routines fft_scatter : 57.98s CPU 42.94s WALL ( 423975 calls) PWSCF : 8m57.45s CPU 7m 1.36s WALL This run was terminated on: 0:30:18 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=