Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:17:31 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 41 11 1412 1045 157 Max 51 42 12 1417 1062 160 Sum 3643 2989 847 101773 75723 11427 bravais-lattice index = 14 lattice parameter (alat) = 15.3313 a.u. unit-cell volume = 1798.3396 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 15.331347 celldm(2)= 1.000000 celldm(3)= 0.576236 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 0.576236 ) 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 1.735401 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2892335), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5784670), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8677005), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2892335), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5784670), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8677005), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2892335), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5784670), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8677005), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2892335), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5784670), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8677005), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 101773 G-vectors FFT dimensions: ( 75, 75, 45) Smooth grid: 75723 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 276, 86) NL pseudopotentials 0.65 Mb ( 138, 309) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1417) G-vector shells 0.01 Mb ( 718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 276, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.81 Mb ( 309, 2, 86) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.94884, renormalised to 72.00000 Starting wfc are 78 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 6.7 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 4.0 total cpu time spent up to now is 28.5 secs total energy = -397.61988194 Ry Harris-Foulkes estimate = -397.73573056 Ry estimated scf accuracy < 0.21910552 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 6.7 total cpu time spent up to now is 41.4 secs total energy = -397.67542690 Ry Harris-Foulkes estimate = -397.71154985 Ry estimated scf accuracy < 0.06788960 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-05, avg # of iterations = 3.0 total cpu time spent up to now is 50.2 secs total energy = -397.69229487 Ry Harris-Foulkes estimate = -397.69153666 Ry estimated scf accuracy < 0.00190315 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.64E-06, avg # of iterations = 11.9 total cpu time spent up to now is 66.4 secs total energy = -397.69276784 Ry Harris-Foulkes estimate = -397.69299878 Ry estimated scf accuracy < 0.00057419 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-07, avg # of iterations = 4.2 total cpu time spent up to now is 76.1 secs total energy = -397.69289129 Ry Harris-Foulkes estimate = -397.69288947 Ry estimated scf accuracy < 0.00001346 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 85.5 secs total energy = -397.69289734 Ry Harris-Foulkes estimate = -397.69289722 Ry estimated scf accuracy < 0.00000095 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.9 total cpu time spent up to now is 94.4 secs total energy = -397.69289761 Ry Harris-Foulkes estimate = -397.69289764 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.0 total cpu time spent up to now is 103.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9535 PWs) bands (ev): -21.4476 -21.4476 -21.4314 -21.4314 -20.9372 -20.9372 -9.2705 -9.2705 -9.0923 -9.0923 -9.0873 -9.0873 -8.8865 -8.8865 -8.7505 -8.7505 -8.5338 -8.5338 -7.9493 -7.9493 -7.7398 -7.7398 -7.3466 -7.3466 -5.9786 -5.9786 -5.9583 -5.9583 -5.8968 -5.8968 -5.8293 -5.8293 -5.4920 -5.4920 -5.3319 -5.3319 1.7032 1.7032 1.9962 1.9962 2.2714 2.2714 2.3371 2.3371 2.6318 2.6318 2.7050 2.7050 2.7143 2.7143 2.8714 2.8714 2.8786 2.8786 2.8989 2.8989 2.9065 2.9065 3.1086 3.1086 3.1117 3.1117 3.2093 3.2093 3.2523 3.2523 3.7418 3.7418 3.9194 3.9194 3.9227 3.9227 8.4413 8.4413 9.4264 9.4264 9.4911 9.4911 9.6506 9.6506 10.3401 10.3401 10.4033 10.4033 10.4625 10.4625 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 0.0000 0.0000 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 0.2892 ( 9475 PWs) bands (ev): -21.4454 -21.4454 -21.4295 -21.4295 -20.9339 -20.9339 -9.2441 -9.2441 -9.1329 -9.1329 -9.0646 -9.0645 -8.8479 -8.8479 -8.7253 -8.7253 -8.6380 -8.6380 -7.9298 -7.9298 -7.7603 -7.7603 -7.3403 -7.3403 -5.9922 -5.9922 -5.9873 -5.9872 -5.9113 -5.9113 -5.8277 -5.8274 -5.4801 -5.4801 -5.3860 -5.3858 1.7809 1.7809 2.1491 2.1491 2.3005 2.3005 2.3593 2.3599 2.4318 2.4379 2.4379 2.4786 2.6309 2.6309 2.6989 2.6989 2.7039 2.7069 3.1686 3.1791 3.1791 3.2078 3.2146 3.2146 3.2534 3.2535 3.2535 3.2724 3.2724 3.2752 3.5572 3.5572 3.7398 3.7398 3.8099 3.8123 8.8129 8.8129 9.6010 9.6281 9.6736 9.6736 10.1182 10.1182 10.2421 10.2825 10.3026 10.3026 10.6147 10.6151 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 0.0000 0.0000 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 0.5785 ( 9469 PWs) bands (ev): -21.4408 -21.4408 -21.4256 -21.4256 -20.9273 -20.9273 -9.2130 -9.2130 -9.1862 -9.1862 -9.0176 -9.0175 -8.8482 -8.8482 -8.7200 -8.7200 -8.6728 -8.6727 -7.9784 -7.9784 -7.7311 -7.7311 -7.3685 -7.3685 -6.0746 -6.0746 -6.0622 -6.0622 -5.8827 -5.8827 -5.8003 -5.8001 -5.5041 -5.5039 -5.4521 -5.4521 1.9664 1.9664 2.1692 2.1692 2.1864 2.2046 2.2698 2.2698 2.3352 2.3456 2.5067 2.5067 2.6788 2.6788 2.7588 2.7599 2.7599 2.7615 3.0093 3.0093 3.1045 3.1045 3.2800 3.2854 3.2854 3.2966 3.2985 3.2985 3.4084 3.4084 3.4483 3.4634 3.5818 3.5920 3.5920 3.5937 9.7718 9.7718 9.7950 9.7950 9.7988 9.8066 10.2634 10.3025 10.3515 10.3515 10.8409 10.9011 10.9011 10.9402 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 0.0000 0.0000 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 0.0000-0.8677 ( 9464 PWs) bands (ev): -21.4385 -21.4385 -21.4236 -21.4236 -20.9239 -20.9239 -9.2463 -9.2463 -9.1627 -9.1627 -8.9932 -8.9932 -8.9163 -8.9163 -8.6686 -8.6686 -8.6453 -8.6453 -8.0355 -8.0355 -7.6869 -7.6869 -7.4062 -7.4062 -6.1212 -6.1212 -6.1040 -6.1040 -5.8616 -5.8616 -5.7723 -5.7723 -5.5747 -5.5747 -5.4368 -5.4368 2.0914 2.0914 2.1312 2.1312 2.1608 2.1608 2.1872 2.1872 2.2634 2.2634 2.5528 2.5528 2.8132 2.8132 2.8771 2.8771 2.9149 2.9149 2.9594 2.9594 2.9783 2.9783 3.1374 3.1374 3.2182 3.2182 3.2374 3.2374 3.3767 3.3767 3.4063 3.4063 3.5947 3.5947 3.6264 3.6264 9.6382 9.6382 9.6753 9.6753 10.5421 10.5421 10.6361 10.6361 10.8016 10.8016 10.8378 10.8378 11.1406 11.1406 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 0.0000 0.0000 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 ( 9485 PWs) bands (ev): -21.4455 -21.4455 -21.4335 -21.4335 -20.9372 -20.9372 -9.2908 -9.2865 -9.1891 -9.1889 -9.1292 -9.1196 -8.7508 -8.7387 -8.6864 -8.6836 -8.5422 -8.5401 -7.9238 -7.9176 -7.7753 -7.7730 -7.3795 -7.3774 -5.9900 -5.9846 -5.9710 -5.9587 -5.8975 -5.8926 -5.8395 -5.8262 -5.4828 -5.4802 -5.3472 -5.3433 1.7649 1.7682 2.0533 2.0574 2.2741 2.2840 2.3627 2.3746 2.5225 2.5236 2.5662 2.5679 2.6614 2.6645 2.7160 2.7217 2.9045 2.9072 2.9448 2.9480 3.0267 3.0359 3.0841 3.0869 3.1416 3.1437 3.3838 3.3846 3.4505 3.4553 3.5661 3.5713 3.7595 3.7609 3.8651 3.8675 8.6950 8.6958 9.4718 9.4766 9.7791 9.7846 10.1218 10.1227 10.1518 10.1603 10.2975 10.3034 10.3396 10.3720 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 0.0000 0.0000 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 0.2892 ( 9497 PWs) bands (ev): -21.4433 -21.4433 -21.4315 -21.4315 -20.9339 -20.9339 -9.2836 -9.2760 -9.1915 -9.1530 -9.1279 -9.0940 -8.7521 -8.7301 -8.6849 -8.6779 -8.6220 -8.6148 -7.9196 -7.9073 -7.7898 -7.7853 -7.3814 -7.3636 -6.0208 -5.9982 -5.9776 -5.9695 -5.9375 -5.8893 -5.8703 -5.8078 -5.4723 -5.4572 -5.3981 -5.3865 1.8542 1.8571 2.0105 2.0122 2.1734 2.1949 2.2984 2.3126 2.4610 2.4794 2.5726 2.5817 2.6318 2.6728 2.7219 2.7445 2.8512 2.8606 2.9989 3.0147 3.0754 3.0917 3.1960 3.2008 3.2309 3.2512 3.3353 3.3429 3.3965 3.4044 3.4530 3.4556 3.7180 3.7195 3.8681 3.8724 9.0329 9.0379 9.6440 9.6572 9.9315 9.9470 10.2254 10.2354 10.2803 10.2924 10.3512 10.3541 10.4334 10.4475 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 0.0000 0.0000 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 0.5785 ( 9479 PWs) bands (ev): -21.4388 -21.4388 -21.4275 -21.4275 -20.9273 -20.9273 -9.3211 -9.3110 -9.1435 -9.0961 -9.0511 -9.0098 -8.8307 -8.8070 -8.7075 -8.6898 -8.6524 -8.6438 -7.9497 -7.9428 -7.7753 -7.7647 -7.3982 -7.3825 -6.0778 -6.0595 -6.0277 -6.0081 -5.9317 -5.9057 -5.8660 -5.8204 -5.5119 -5.5086 -5.4132 -5.3941 1.8349 1.8507 2.0454 2.0660 2.1200 2.1273 2.2750 2.2884 2.3559 2.3803 2.4831 2.5045 2.6523 2.6640 2.7164 2.7287 2.7920 2.7978 3.0353 3.0482 3.1832 3.1913 3.1975 3.2237 3.2959 3.3017 3.3229 3.3544 3.4076 3.4391 3.5133 3.5630 3.5869 3.6024 3.7312 3.7405 9.8785 9.9107 9.9215 9.9377 9.9739 9.9885 10.3603 10.3944 10.4611 10.4791 10.7125 10.7353 10.7775 10.8116 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 0.0000 0.0000 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 0.2887-0.8677 ( 9468 PWs) bands (ev): -21.4366 -21.4366 -21.4255 -21.4255 -20.9239 -20.9239 -9.3518 -9.3433 -9.1058 -9.0502 -8.9964 -8.9338 -8.9057 -8.8922 -8.7075 -8.6944 -8.6481 -8.6367 -7.9811 -7.9722 -7.7457 -7.7427 -7.4152 -7.4133 -6.0953 -6.0895 -6.0633 -6.0520 -5.9078 -5.9011 -5.8558 -5.8429 -5.5652 -5.5647 -5.3789 -5.3775 1.9218 1.9432 1.9475 1.9555 2.0666 2.0985 2.1757 2.1951 2.3641 2.3777 2.5027 2.5149 2.5399 2.5500 2.8128 2.8182 2.9324 2.9865 3.0736 3.0829 3.1073 3.1284 3.2096 3.2131 3.2985 3.3003 3.3059 3.3313 3.3934 3.4140 3.4856 3.5131 3.5872 3.5998 3.7114 3.7212 9.8467 9.8475 9.8955 9.8960 10.5612 10.5868 10.6890 10.7117 10.7504 10.7550 10.9327 10.9393 11.0328 11.0478 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 0.0000 0.0000 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 ( 9452 PWs) bands (ev): -21.4422 -21.4422 -21.4368 -21.4368 -20.9373 -20.9373 -9.3020 -9.3020 -9.2412 -9.2412 -9.1659 -9.1659 -8.6253 -8.6253 -8.6008 -8.6008 -8.5827 -8.5827 -7.8778 -7.8778 -7.8273 -7.8273 -7.4135 -7.4135 -5.9947 -5.9947 -5.9792 -5.9792 -5.8789 -5.8789 -5.8403 -5.8403 -5.4730 -5.4730 -5.3597 -5.3597 1.8523 1.8523 2.0751 2.0751 2.1861 2.1861 2.4609 2.4609 2.4823 2.4823 2.6315 2.6315 2.6433 2.6433 2.6893 2.6893 2.7253 2.7253 2.9246 2.9246 3.0713 3.0713 3.1839 3.1839 3.2012 3.2012 3.4396 3.4396 3.4866 3.4866 3.5225 3.5225 3.6488 3.6488 3.7800 3.7800 9.1829 9.1829 9.3465 9.3465 9.7651 9.7651 10.1562 10.1562 10.2835 10.2835 10.3335 10.3335 10.4620 10.4620 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 0.0000 0.0000 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 0.2892 ( 9484 PWs) bands (ev): -21.4400 -21.4400 -21.4348 -21.4348 -20.9340 -20.9340 -9.3181 -9.3122 -9.2169 -9.2016 -9.1380 -9.1175 -8.6811 -8.6581 -8.6557 -8.6081 -8.5987 -8.5972 -7.9054 -7.8642 -7.8455 -7.8112 -7.4278 -7.3860 -6.0392 -6.0021 -5.9742 -5.9573 -5.9376 -5.9257 -5.8624 -5.8026 -5.4626 -5.4285 -5.4068 -5.4026 1.8468 1.8562 1.9643 1.9731 2.0913 2.1017 2.4462 2.4609 2.4750 2.5005 2.5782 2.5947 2.6807 2.7181 2.7502 2.7626 2.8314 2.8436 2.8781 2.9276 2.9548 2.9596 3.0715 3.0826 3.2432 3.2514 3.3922 3.3941 3.5071 3.5483 3.6276 3.6288 3.6848 3.6904 3.7482 3.7768 9.4066 9.4361 9.5701 9.5753 9.9132 9.9593 10.2313 10.2467 10.3052 10.3562 10.4049 10.4141 10.4748 10.5266 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 0.0000 0.0000 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 0.5785 ( 9462 PWs) bands (ev): -21.4357 -21.4357 -21.4306 -21.4306 -20.9273 -20.9273 -9.3728 -9.3696 -9.1205 -9.1057 -9.0458 -9.0058 -8.7992 -8.7310 -8.7280 -8.7141 -8.6116 -8.6087 -7.9036 -7.8821 -7.8527 -7.8036 -7.4322 -7.3945 -6.0561 -6.0294 -5.9978 -5.9851 -5.9535 -5.9477 -5.9067 -5.8660 -5.5106 -5.5002 -5.3862 -5.3597 1.6786 1.6885 2.0445 2.0627 2.1144 2.1276 2.2142 2.2192 2.3339 2.3439 2.4370 2.4498 2.6126 2.6430 2.8178 2.8299 2.8672 2.8676 2.9408 2.9412 3.1525 3.1823 3.2739 3.2802 3.3320 3.3534 3.3722 3.3877 3.3902 3.4097 3.5116 3.5337 3.7341 3.7494 3.7881 3.8037 9.9552 10.0064 10.0304 10.0413 10.2461 10.2856 10.4393 10.4819 10.5132 10.5182 10.5455 10.5812 10.8300 10.9243 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 0.0000 0.0000 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 = 0.0000-0.5774-0.8677 ( 9456 PWs) bands (ev): -21.4335 -21.4335 -21.4286 -21.4286 -20.9239 -20.9239 -9.4052 -9.4052 -9.0513 -9.0513 -8.9278 -8.9278 -8.8628 -8.8628 -8.7525 -8.7525 -8.6297 -8.6297 -7.8931 -7.8931 -7.8273 -7.8273 -7.4252 -7.4252 -6.0463 -6.0463 -5.9817 -5.9817 -5.9628 -5.9628 -5.9403 -5.9403 -5.5552 -5.5552 -5.3373 -5.3373 1.7355 1.7355 1.8386 1.8386 2.0622 2.0622 2.2852 2.2852 2.3267 2.3267 2.4108 2.4108 2.4947 2.4947 2.8496 2.8496 2.9515 2.9515 3.0528 3.0528 3.2019 3.2019 3.2270 3.2270 3.2775 3.2775 3.4608 3.4608 3.5055 3.5055 3.5253 3.5253 3.6552 3.6552 3.7918 3.7918 10.1963 10.1963 10.2937 10.2938 10.3492 10.3492 10.5697 10.5697 10.6228 10.6229 10.9303 10.9303 11.0624 11.0624 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 0.0000 0.0000 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 ( 9489 PWs) bands (ev): -21.4422 -21.4422 -21.4368 -21.4368 -20.9373 -20.9373 -9.3027 -9.3027 -9.2318 -9.2318 -9.1759 -9.1759 -8.6326 -8.6326 -8.6119 -8.6119 -8.5602 -8.5602 -7.8843 -7.8843 -7.8242 -7.8242 -7.4132 -7.4132 -6.0013 -6.0013 -5.9688 -5.9688 -5.8937 -5.8937 -5.8272 -5.8272 -5.4726 -5.4726 -5.3620 -5.3620 1.8534 1.8534 2.0811 2.0811 2.1830 2.1830 2.4639 2.4639 2.4834 2.4834 2.5315 2.5315 2.6234 2.6234 2.7816 2.7816 2.8517 2.8517 2.8947 2.8947 2.9531 2.9531 3.2093 3.2093 3.2876 3.2876 3.3144 3.3144 3.4789 3.4789 3.5831 3.5831 3.6415 3.6415 3.7916 3.7916 9.0983 9.0983 9.4953 9.4953 9.7103 9.7103 10.1359 10.1359 10.2845 10.2845 10.4149 10.4149 10.4212 10.4212 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 0.0000 0.0000 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 0.2892 ( 9479 PWs) bands (ev): -21.4400 -21.4400 -21.4347 -21.4347 -20.9340 -20.9340 -9.3190 -9.3190 -9.2018 -9.1907 -9.1389 -9.1377 -8.6704 -8.6522 -8.6334 -8.6317 -8.6126 -8.5968 -7.8956 -7.8834 -7.8347 -7.8130 -7.4158 -7.3969 -6.0264 -6.0103 -5.9775 -5.9644 -5.9460 -5.9162 -5.8530 -5.8064 -5.4537 -5.4363 -5.4123 -5.3989 1.9174 1.9278 1.9419 1.9427 2.0056 2.0207 2.4131 2.4284 2.5415 2.5480 2.6501 2.6635 2.6893 2.7068 2.7578 2.7700 2.7878 2.7913 2.9029 2.9062 2.9363 2.9463 3.0043 3.0174 3.3679 3.3794 3.4249 3.4498 3.4797 3.4832 3.5551 3.5855 3.6638 3.6675 3.7825 3.7870 9.3602 9.3729 9.6450 9.6476 9.8784 9.8866 10.2572 10.2586 10.3714 10.3735 10.3939 10.4057 10.5686 10.5698 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 0.0000 0.0000 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 0.5785 ( 9466 PWs) bands (ev): -21.4357 -21.4357 -21.4306 -21.4306 -20.9273 -20.9273 -9.3744 -9.3735 -9.1100 -9.1015 -9.0348 -9.0275 -8.7717 -8.7640 -8.7079 -8.7013 -8.6259 -8.6241 -7.9053 -7.8990 -7.8329 -7.7998 -7.4218 -7.4057 -6.0486 -6.0328 -5.9973 -5.9780 -5.9768 -5.9633 -5.8886 -5.8545 -5.5110 -5.5004 -5.3819 -5.3664 1.7984 1.8173 1.8322 1.8376 2.0714 2.0791 2.2501 2.2585 2.3842 2.4006 2.4904 2.4971 2.7037 2.7062 2.7643 2.7790 2.8669 2.8759 3.0294 3.0523 3.1073 3.1283 3.1766 3.1881 3.2590 3.2637 3.3617 3.3852 3.4644 3.4732 3.6204 3.6319 3.6579 3.6837 3.7895 3.8011 9.9383 9.9457 10.0413 10.0798 10.1585 10.1664 10.4597 10.4787 10.6068 10.6438 10.7124 10.7311 10.7689 10.7719 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 0.0000 0.0000 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 0.4330-0.8677 ( 9424 PWs) bands (ev): -21.4335 -21.4335 -21.4286 -21.4286 -20.9239 -20.9239 -9.4077 -9.4077 -9.0425 -9.0425 -8.9218 -8.9218 -8.8695 -8.8695 -8.7643 -8.7643 -8.6228 -8.6228 -7.9115 -7.9115 -7.8078 -7.8078 -7.4265 -7.4265 -6.0428 -6.0428 -6.0101 -6.0101 -5.9626 -5.9626 -5.9132 -5.9132 -5.5550 -5.5550 -5.3400 -5.3400 1.8014 1.8014 1.8697 1.8697 1.9050 1.9050 2.2583 2.2583 2.2979 2.2979 2.3909 2.3909 2.6949 2.6949 2.8507 2.8507 2.9585 2.9585 3.0740 3.0740 3.1257 3.1257 3.1946 3.1946 3.2787 3.2787 3.4716 3.4716 3.5329 3.5329 3.5812 3.5812 3.6101 3.6101 3.7536 3.7536 10.1432 10.1432 10.2236 10.2236 10.5050 10.5050 10.5673 10.5673 10.6845 10.6845 10.7896 10.7896 11.0237 11.0239 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 0.0000 0.0000 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 7.0875 ev ! total energy = -397.69289766 Ry Harris-Foulkes estimate = -397.69289765 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.14984127 Ry hartree contribution = 48.96168711 Ry xc contribution = -126.36123558 Ry ewald contribution = -285.14350793 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BaCl2.save init_run : 8.02s CPU 4.22s WALL ( 1 calls) electrons : 148.88s CPU 96.56s WALL ( 1 calls) Called by init_run: wfcinit : 6.54s CPU 3.39s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 121.27s CPU 81.75s WALL ( 9 calls) sum_band : 23.36s CPU 12.41s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.12s CPU 0.07s WALL ( 9 calls) newd : 4.34s CPU 2.34s WALL ( 9 calls) mix_rho : 0.08s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.15s WALL ( 304 calls) cegterg : 117.70s CPU 79.92s WALL ( 144 calls) Called by sum_band: sum_band:bec : 4.92s CPU 2.50s WALL ( 144 calls) addusdens : 0.83s CPU 0.56s WALL ( 9 calls) Called by *egterg: h_psi : 82.74s CPU 49.61s WALL ( 852 calls) s_psi : 5.23s CPU 3.20s WALL ( 852 calls) g_psi : 0.04s CPU 0.04s WALL ( 692 calls) cdiaghg : 27.54s CPU 24.25s WALL ( 820 calls) cegterg:over : 2.87s CPU 2.38s WALL ( 692 calls) cegterg:upda : 2.34s CPU 1.64s WALL ( 692 calls) cegterg:last : 0.39s CPU 0.41s WALL ( 144 calls) cdiaghg:chol : 1.07s CPU 0.90s WALL ( 820 calls) cdiaghg:inve : 0.68s CPU 0.65s WALL ( 820 calls) cdiaghg:para : 1.53s CPU 1.52s WALL ( 1640 calls) Called by h_psi: h_psi:vloc : 71.70s CPU 42.80s WALL ( 852 calls) h_psi:vnl : 10.92s CPU 6.75s WALL ( 852 calls) add_vuspsi : 6.40s CPU 3.88s WALL ( 852 calls) General routines calbec : 6.59s CPU 3.91s WALL ( 996 calls) fft : 0.60s CPU 0.32s WALL ( 273 calls) ffts : 0.14s CPU 0.07s WALL ( 72 calls) fftw : 83.66s CPU 49.09s WALL ( 167272 calls) interpolate : 0.26s CPU 0.14s WALL ( 72 calls) Parallel routines fft_scatter : 60.22s CPU 36.05s WALL ( 167617 calls) PWSCF : 2m42.96s CPU 1m48.34s WALL This run was terminated on: 20:19:19 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=