Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:20 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), running on 72 processors 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 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 30 8 3300 1567 228 Max 51 31 9 3307 1589 237 Sum 3641 2229 617 237795 113785 16685 bravais-lattice index = 14 lattice parameter (alat) = 8.3662 a.u. unit-cell volume = 1856.9726 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.366195 celldm(2)= 1.688471 celldm(3)= 1.878140 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 1.688471 0.000000 ) a(3) = ( 0.000000 0.000000 1.878140 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.592252 -0.000000 ) b(3) = ( 0.000000 0.000000 0.532442 ) PseudoPot. # 1 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. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Ca 10.00 40.07800 Ca( 1.00) Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8442356 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9390698 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8442356 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9390698 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8442356 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9390698 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8442356 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9390698 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1774806), wk = 0.0370370 k( 3) = ( 0.0000000 0.1974172 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1974172 0.1774806), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1774806), wk = 0.0740741 k( 7) = ( 0.1666667 0.1974172 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1974172 0.1774806), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1774806), wk = 0.0740741 k( 11) = ( 0.3333333 0.1974172 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1974172 0.1774806), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1774806), wk = 0.0370370 k( 15) = ( -0.5000000 0.1974172 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1974172 0.1774806), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 237795 G-vectors FFT dimensions: ( 54, 90, 100) Smooth grid: 113785 G-vectors FFT dimensions: ( 45, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 404, 116) NL pseudopotentials 1.01 Mb ( 202, 328) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.03 Mb ( 3302) G-vector shells 0.01 Mb ( 1676) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 404, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 95.97469, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 70.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 7.4 total cpu time spent up to now is 37.2 secs total energy = -853.11755021 Ry Harris-Foulkes estimate = -853.33042573 Ry estimated scf accuracy < 0.38392671 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 5.2 total cpu time spent up to now is 48.9 secs total energy = -853.20252013 Ry Harris-Foulkes estimate = -853.27256514 Ry estimated scf accuracy < 0.13091579 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.36E-04, avg # of iterations = 5.9 total cpu time spent up to now is 61.0 secs total energy = -853.23391701 Ry Harris-Foulkes estimate = -853.23425684 Ry estimated scf accuracy < 0.00294722 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-06, avg # of iterations = 10.2 total cpu time spent up to now is 82.0 secs total energy = -853.23501174 Ry Harris-Foulkes estimate = -853.23564273 Ry estimated scf accuracy < 0.00132565 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 4.1 total cpu time spent up to now is 92.6 secs total energy = -853.23530365 Ry Harris-Foulkes estimate = -853.23534459 Ry estimated scf accuracy < 0.00010318 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 5.1 total cpu time spent up to now is 104.3 secs total energy = -853.23533465 Ry Harris-Foulkes estimate = -853.23534181 Ry estimated scf accuracy < 0.00001185 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 4.1 total cpu time spent up to now is 116.6 secs total energy = -853.23533839 Ry Harris-Foulkes estimate = -853.23533846 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 4.2 total cpu time spent up to now is 130.4 secs total energy = -853.23533855 Ry Harris-Foulkes estimate = -853.23533860 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 4.3 total cpu time spent up to now is 141.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14181 PWs) bands (ev): -68.7837 -68.7837 -68.7837 -68.7837 -68.7830 -68.7830 -68.7830 -68.7830 -35.7258 -35.7258 -35.7257 -35.7257 -35.7222 -35.7222 -35.7221 -35.7221 -35.4428 -35.4428 -35.4427 -35.4427 -35.4369 -35.4369 -35.4369 -35.4369 -35.4330 -35.4330 -35.4329 -35.4329 -35.4318 -35.4318 -35.4318 -35.4318 -34.1226 -34.1226 -34.1175 -34.1175 -34.1139 -34.1139 -34.1091 -34.1091 -15.4311 -15.4311 -15.4155 -15.4155 -15.4027 -15.4027 -15.3776 -15.3776 -15.0786 -15.0786 -15.0638 -15.0638 -15.0503 -15.0503 -15.0210 -15.0210 -15.0146 -15.0146 -14.9899 -14.9899 -14.9885 -14.9885 -14.9751 -14.9751 -1.5805 -1.5805 -0.3580 -0.3580 -0.1646 -0.1646 -0.1365 -0.1365 2.8676 2.8676 3.1445 3.1445 3.8486 3.8486 4.5218 4.5218 4.7973 4.7973 5.8707 5.8707 6.0530 6.0530 6.0767 6.0767 6.1560 6.1560 6.7577 6.7577 7.0037 7.0037 7.0604 7.0604 7.1068 7.1068 7.3655 7.3655 8.1883 8.1883 8.5345 8.5345 8.5658 8.5658 8.6684 8.6684 9.0583 9.0583 9.0638 9.0638 9.1004 9.1004 9.5559 9.5559 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 0.9972 0.9972 0.8474 0.8474 0.1545 0.1545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1775 ( 14200 PWs) bands (ev): -68.7837 -68.7837 -68.7837 -68.7837 -68.7830 -68.7830 -68.7830 -68.7830 -35.7258 -35.7258 -35.7257 -35.7257 -35.7221 -35.7221 -35.7221 -35.7221 -35.4428 -35.4428 -35.4427 -35.4427 -35.4369 -35.4369 -35.4369 -35.4369 -35.4330 -35.4330 -35.4330 -35.4330 -35.4318 -35.4318 -35.4318 -35.4318 -34.1217 -34.1217 -34.1194 -34.1194 -34.1121 -34.1121 -34.1099 -34.1099 -15.4285 -15.4285 -15.4218 -15.4218 -15.3940 -15.3940 -15.3825 -15.3825 -15.0756 -15.0756 -15.0688 -15.0688 -15.0433 -15.0433 -15.0307 -15.0307 -15.0068 -15.0068 -14.9976 -14.9976 -14.9823 -14.9823 -14.9772 -14.9772 -1.3871 -1.3871 -0.8732 -0.8732 -0.0670 -0.0670 0.0166 0.0166 2.9419 2.9419 3.6329 3.6329 3.8626 3.8626 4.2882 4.2882 5.0203 5.0203 5.5375 5.5375 5.8584 5.8584 5.9119 5.9119 6.0052 6.0052 6.2441 6.2441 6.6568 6.6568 6.6767 6.6767 7.3259 7.3259 7.8985 7.8985 8.4784 8.4784 8.7666 8.7666 8.8996 8.8996 9.1169 9.1169 9.1728 9.1728 9.2788 9.2788 9.3822 9.3822 9.5357 9.5357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1974-0.0000 ( 14228 PWs) bands (ev): -68.7837 -68.7837 -68.7837 -68.7837 -68.7830 -68.7830 -68.7830 -68.7830 -35.7258 -35.7258 -35.7257 -35.7257 -35.7222 -35.7222 -35.7221 -35.7221 -35.4428 -35.4428 -35.4427 -35.4427 -35.4369 -35.4369 -35.4369 -35.4369 -35.4330 -35.4330 -35.4330 -35.4330 -35.4318 -35.4318 -35.4318 -35.4318 -34.1213 -34.1213 -34.1188 -34.1188 -34.1127 -34.1127 -34.1103 -34.1103 -15.4268 -15.4268 -15.4191 -15.4191 -15.3959 -15.3959 -15.3834 -15.3834 -15.0726 -15.0726 -15.0657 -15.0657 -15.0405 -15.0405 -15.0251 -15.0251 -15.0127 -15.0127 -14.9993 -14.9993 -14.9875 -14.9875 -14.9807 -14.9807 -1.3417 -1.3417 -0.7446 -0.7446 -0.1432 -0.1432 -0.1385 -0.1385 2.8534 2.8534 2.9219 2.9219 4.0232 4.0232 5.1922 5.1922 5.7182 5.7182 5.7543 5.7543 5.8423 5.8423 5.8613 5.8613 6.3035 6.3035 6.4289 6.4289 6.5036 6.5036 6.8093 6.8093 7.3604 7.3604 7.4222 7.4222 7.9164 7.9164 7.9552 7.9552 8.6809 8.6809 8.7265 8.7265 8.7805 8.7805 9.0633 9.0633 9.0822 9.0822 9.5672 9.5672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1974 0.1775 ( 14223 PWs) bands (ev): -68.7837 -68.7837 -68.7837 -68.7837 -68.7830 -68.7830 -68.7830 -68.7830 -35.7257 -35.7257 -35.7257 -35.7257 -35.7222 -35.7222 -35.7222 -35.7222 -35.4427 -35.4427 -35.4427 -35.4427 -35.4369 -35.4369 -35.4369 -35.4369 -35.4330 -35.4330 -35.4330 -35.4330 -35.4318 -35.4318 -35.4318 -35.4318 -34.1208 -34.1208 -34.1195 -34.1195 -34.1120 -34.1120 -34.1108 -34.1108 -15.4250 -15.4250 -15.4211 -15.4211 -15.3926 -15.3926 -15.3864 -15.3864 -15.0708 -15.0708 -15.0672 -15.0672 -15.0372 -15.0372 -15.0298 -15.0298 -15.0092 -15.0092 -15.0030 -15.0030 -14.9852 -14.9852 -14.9820 -14.9820 -1.1707 -1.1707 -0.8007 -0.8007 -0.3807 -0.3807 -0.1826 -0.1826 3.1481 3.1481 3.5334 3.5334 3.9617 3.9617 4.8946 4.8946 4.9288 4.9288 5.4575 5.4575 5.8775 5.8775 5.8986 5.8986 6.1106 6.1106 6.3916 6.3916 6.4450 6.4450 6.6338 6.6338 7.5193 7.5193 7.7332 7.7332 8.2493 8.2493 8.3122 8.3122 8.6732 8.6732 8.7900 8.7900 8.9203 8.9203 9.1399 9.1399 9.4486 9.4486 9.7968 9.7968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 14209 PWs) bands (ev): -68.7837 -68.7837 -68.7837 -68.7837 -68.7831 -68.7831 -68.7831 -68.7831 -35.7255 -35.7255 -35.7255 -35.7255 -35.7224 -35.7224 -35.7224 -35.7224 -35.4425 -35.4425 -35.4424 -35.4424 -35.4375 -35.4375 -35.4375 -35.4375 -35.4327 -35.4327 -35.4327 -35.4327 -35.4318 -35.4318 -35.4318 -35.4318 -34.1218 -34.1218 -34.1167 -34.1167 -34.1142 -34.1142 -34.1094 -34.1094 -15.4302 -15.4302 -15.4146 -15.4146 -15.4056 -15.4056 -15.3819 -15.3819 -15.0767 -15.0767 -15.0673 -15.0673 -15.0476 -15.0476 -15.0299 -15.0299 -15.0121 -15.0121 -14.9978 -14.9978 -14.9872 -14.9872 -14.9778 -14.9778 -1.4009 -1.4009 -0.2512 -0.2512 -0.0818 -0.0818 -0.0598 -0.0598 2.9570 2.9570 3.3333 3.3333 3.9693 3.9693 4.6601 4.6601 4.6771 4.6771 4.7663 4.7663 5.3606 5.3606 5.6532 5.6532 5.6966 5.6966 6.2108 6.2108 6.5609 6.5609 6.8845 6.8845 7.4071 7.4071 8.2473 8.2473 8.2861 8.2861 8.3058 8.3058 8.7195 8.7195 8.8123 8.8123 9.1940 9.1940 9.5470 9.5470 9.5622 9.5622 9.8108 9.8108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1775 ( 14192 PWs) bands (ev): -68.7837 -68.7837 -68.7837 -68.7837 -68.7831 -68.7831 -68.7831 -68.7831 -35.7255 -35.7255 -35.7255 -35.7255 -35.7224 -35.7224 -35.7224 -35.7224 -35.4425 -35.4425 -35.4424 -35.4424 -35.4375 -35.4375 -35.4375 -35.4375 -35.4327 -35.4327 -35.4327 -35.4327 -35.4318 -35.4318 -35.4318 -35.4318 -34.1209 -34.1209 -34.1187 -34.1187 -34.1123 -34.1123 -34.1102 -34.1102 -15.4278 -15.4278 -15.4212 -15.4212 -15.3969 -15.3969 -15.3863 -15.3863 -15.0744 -15.0744 -15.0696 -15.0696 -15.0440 -15.0440 -15.0348 -15.0348 -15.0094 -15.0094 -14.9999 -14.9999 -14.9850 -14.9850 -14.9792 -14.9792 -1.2157 -1.2157 -0.7286 -0.7286 0.0026 0.0026 0.0775 0.0775 3.0864 3.0864 3.7650 3.7650 3.9938 3.9938 4.1971 4.1971 4.7580 4.7580 4.9679 4.9679 5.2800 5.2800 5.4014 5.4014 5.8033 5.8033 5.9163 5.9163 6.2730 6.2730 6.5315 6.5315 7.8652 7.8652 8.2979 8.2979 8.3320 8.3320 8.4691 8.4691 8.7086 8.7086 9.1782 9.1782 9.3675 9.3675 9.3756 9.3756 9.4682 9.4682 9.7301 9.7301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1974-0.0000 ( 14214 PWs) bands (ev): -68.7837 -68.7837 -68.7837 -68.7837 -68.7831 -68.7831 -68.7831 -68.7831 -35.7255 -35.7255 -35.7255 -35.7255 -35.7224 -35.7224 -35.7224 -35.7224 -35.4425 -35.4425 -35.4425 -35.4425 -35.4375 -35.4375 -35.4375 -35.4375 -35.4327 -35.4327 -35.4327 -35.4327 -35.4318 -35.4318 -35.4318 -35.4318 -34.1205 -34.1205 -34.1180 -34.1180 -34.1130 -34.1130 -34.1106 -34.1106 -15.4259 -15.4259 -15.4182 -15.4182 -15.3991 -15.3991 -15.3874 -15.3874 -15.0711 -15.0711 -15.0663 -15.0663 -15.0415 -15.0415 -15.0321 -15.0321 -15.0111 -15.0111 -15.0005 -15.0005 -14.9916 -14.9916 -14.9842 -14.9842 -1.1748 -1.1748 -0.6153 -0.6153 -0.0589 -0.0589 -0.0577 -0.0577 3.0238 3.0238 3.0378 3.0378 4.1057 4.1057 4.7706 4.7706 5.1337 5.1337 5.1576 5.1576 5.6164 5.6164 5.7433 5.7433 5.7905 5.7905 5.9014 5.9014 6.3060 6.3060 6.3621 6.3621 7.5539 7.5539 8.0037 8.0037 8.0699 8.0699 8.1684 8.1684 8.7284 8.7284 8.7519 8.7519 9.1965 9.1965 9.3499 9.3499 9.5412 9.5413 9.7018 9.7018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1974 0.1775 ( 14215 PWs) bands (ev): -68.7837 -68.7837 -68.7837 -68.7837 -68.7831 -68.7831 -68.7831 -68.7831 -35.7255 -35.7255 -35.7255 -35.7255 -35.7224 -35.7224 -35.7224 -35.7224 -35.4425 -35.4425 -35.4425 -35.4425 -35.4375 -35.4375 -35.4375 -35.4375 -35.4327 -35.4327 -35.4327 -35.4327 -35.4318 -35.4318 -35.4318 -35.4318 -34.1200 -34.1200 -34.1187 -34.1187 -34.1123 -34.1123 -34.1111 -34.1111 -15.4242 -15.4242 -15.4204 -15.4204 -15.3959 -15.3959 -15.3901 -15.3901 -15.0698 -15.0698 -15.0673 -15.0673 -15.0395 -15.0395 -15.0342 -15.0342 -15.0101 -15.0101 -15.0032 -15.0032 -14.9893 -14.9893 -14.9850 -14.9850 -1.0128 -1.0128 -0.6675 -0.6675 -0.2712 -0.2712 -0.0958 -0.0958 3.2539 3.2539 3.5944 3.5944 3.9405 3.9405 4.5842 4.5842 5.0500 5.0500 5.0977 5.0977 5.1666 5.1666 5.6300 5.6300 5.7637 5.7637 6.0124 6.0124 6.1050 6.1050 6.3748 6.3748 7.7930 7.7930 8.0496 8.0496 8.1664 8.1664 8.3729 8.3729 8.5721 8.5721 8.9731 8.9731 9.1594 9.1594 9.3006 9.3006 9.6408 9.6408 9.7498 9.7498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 14218 PWs) bands (ev): -68.7836 -68.7836 -68.7835 -68.7835 -68.7832 -68.7832 -68.7832 -68.7832 -35.7249 -35.7249 -35.7249 -35.7249 -35.7231 -35.7231 -35.7231 -35.7231 -35.4417 -35.4417 -35.4416 -35.4416 -35.4389 -35.4389 -35.4389 -35.4389 -35.4323 -35.4323 -35.4322 -35.4322 -35.4318 -35.4318 -35.4318 -35.4318 -34.1197 -34.1197 -34.1154 -34.1154 -34.1148 -34.1148 -34.1105 -34.1105 -15.4271 -15.4271 -15.4129 -15.4129 -15.4113 -15.4113 -15.3926 -15.3926 -15.0730 -15.0730 -15.0701 -15.0701 -15.0467 -15.0467 -15.0399 -15.0399 -15.0158 -15.0158 -15.0086 -15.0086 -14.9875 -14.9875 -14.9822 -14.9822 -0.9092 -0.9092 0.0026 0.0026 0.0064 0.0064 0.1117 0.1117 3.0786 3.0786 3.5545 3.5545 3.8903 3.8903 3.9206 3.9206 4.3126 4.3126 4.3504 4.3504 5.1670 5.1670 5.1875 5.1875 5.2498 5.2498 5.5597 5.5597 6.0592 6.0592 6.3774 6.3774 7.2345 7.2345 8.0185 8.0185 8.2599 8.2599 8.5213 8.5213 9.0352 9.0352 9.1784 9.1784 9.1898 9.1898 9.3815 9.3815 9.6715 9.6718 9.7920 9.7921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1775 ( 14225 PWs) bands (ev): -68.7836 -68.7836 -68.7836 -68.7836 -68.7832 -68.7832 -68.7832 -68.7832 -35.7249 -35.7249 -35.7249 -35.7249 -35.7231 -35.7231 -35.7231 -35.7231 -35.4417 -35.4417 -35.4417 -35.4417 -35.4389 -35.4389 -35.4389 -35.4389 -35.4323 -35.4323 -35.4323 -35.4323 -35.4318 -35.4318 -35.4318 -35.4318 -34.1191 -34.1191 -34.1173 -34.1173 -34.1128 -34.1128 -34.1112 -34.1112 -15.4253 -15.4253 -15.4199 -15.4199 -15.4032 -15.4032 -15.3957 -15.3957 -15.0717 -15.0717 -15.0699 -15.0699 -15.0480 -15.0480 -15.0420 -15.0420 -15.0152 -15.0152 -15.0069 -15.0069 -14.9872 -14.9872 -14.9828 -14.9828 -0.7544 -0.7544 -0.3693 -0.3693 0.1379 0.1379 0.1524 0.1524 3.0846 3.0846 3.4140 3.4140 3.8234 3.8234 4.1429 4.1429 4.4408 4.4408 4.5401 4.5401 4.7758 4.7758 5.2379 5.2379 5.5445 5.5445 5.8080 5.8080 6.0737 6.0737 6.0858 6.0858 7.2515 7.2515 7.7319 7.7319 8.1143 8.1143 8.3196 8.3196 8.7106 8.7106 9.0332 9.0332 9.2123 9.2124 9.2353 9.2353 9.9682 9.9682 10.0265 10.0266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1974-0.0000 ( 14212 PWs) bands (ev): -68.7836 -68.7836 -68.7836 -68.7836 -68.7832 -68.7832 -68.7832 -68.7832 -35.7249 -35.7249 -35.7249 -35.7249 -35.7231 -35.7231 -35.7231 -35.7231 -35.4417 -35.4417 -35.4417 -35.4417 -35.4389 -35.4389 -35.4389 -35.4389 -35.4323 -35.4323 -35.4322 -35.4322 -35.4318 -35.4318 -35.4318 -35.4318 -34.1185 -34.1185 -34.1160 -34.1160 -34.1141 -34.1141 -34.1117 -34.1117 -15.4228 -15.4228 -15.4150 -15.4150 -15.4073 -15.4073 -15.3972 -15.3972 -15.0675 -15.0675 -15.0652 -15.0652 -15.0474 -15.0474 -15.0426 -15.0426 -15.0123 -15.0123 -15.0040 -15.0040 -14.9968 -14.9968 -14.9903 -14.9903 -0.7239 -0.7239 -0.2815 -0.2815 0.0441 0.0441 0.1001 0.1001 3.1825 3.1825 3.4368 3.4368 3.8113 3.8113 3.8498 3.8498 4.2430 4.2430 4.6587 4.6587 5.0856 5.0856 5.3417 5.3417 5.4900 5.4900 5.7461 5.7461 5.8842 5.8842 6.2250 6.2250 7.6401 7.6401 8.1690 8.1690 8.1826 8.1826 8.4069 8.4069 8.4814 8.4814 8.7200 8.7200 9.0759 9.0759 9.0820 9.0820 9.9932 9.9932 10.0931 10.0931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1974 0.1775 ( 14211 PWs) bands (ev): -68.7836 -68.7836 -68.7836 -68.7836 -68.7832 -68.7832 -68.7832 -68.7832 -35.7249 -35.7249 -35.7249 -35.7249 -35.7231 -35.7231 -35.7231 -35.7231 -35.4417 -35.4417 -35.4417 -35.4417 -35.4389 -35.4389 -35.4389 -35.4389 -35.4323 -35.4323 -35.4322 -35.4322 -35.4318 -35.4318 -35.4318 -35.4318 -34.1180 -34.1180 -34.1169 -34.1169 -34.1133 -34.1133 -34.1122 -34.1122 -15.4214 -15.4214 -15.4178 -15.4178 -15.4039 -15.4039 -15.3993 -15.3993 -15.0672 -15.0672 -15.0659 -15.0659 -15.0466 -15.0466 -15.0427 -15.0427 -15.0126 -15.0126 -15.0055 -15.0055 -14.9950 -14.9950 -14.9904 -14.9904 -0.5939 -0.5939 -0.3295 -0.3295 -0.0456 -0.0456 0.0584 0.0584 3.1473 3.1473 3.4281 3.4281 3.5708 3.5708 3.8590 3.8590 4.5132 4.5132 5.0594 5.0594 5.0697 5.0697 5.3660 5.3660 5.5189 5.5189 5.8619 5.8619 5.9612 5.9612 6.2019 6.2019 7.3386 7.3386 7.8136 7.8136 7.9142 7.9142 8.1508 8.1508 8.4300 8.4300 8.7374 8.7374 8.9856 8.9856 9.1775 9.1775 9.6694 9.6694 10.0684 10.0684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14248 PWs) bands (ev): -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -35.7241 -35.7241 -35.7241 -35.7241 -35.7240 -35.7240 -35.7240 -35.7240 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4320 -35.4320 -35.4320 -35.4320 -35.4319 -35.4319 -35.4319 -35.4319 -34.1173 -34.1173 -34.1173 -34.1173 -34.1124 -34.1124 -34.1124 -34.1124 -15.4212 -15.4212 -15.4212 -15.4212 -15.4039 -15.4039 -15.4039 -15.4039 -15.0707 -15.0707 -15.0707 -15.0707 -15.0462 -15.0462 -15.0462 -15.0462 -15.0160 -15.0160 -15.0160 -15.0160 -14.9857 -14.9857 -14.9857 -14.9857 -0.2997 -0.2997 -0.2997 -0.2997 0.1848 0.1848 0.1848 0.1848 3.2569 3.2569 3.2569 3.2569 3.4669 3.4669 3.4669 3.4669 4.6790 4.6790 4.6790 4.6790 4.8609 4.8609 4.8609 4.8609 5.5331 5.5331 5.5331 5.5331 5.7679 5.7679 5.7679 5.7679 7.3483 7.3483 7.3483 7.3483 8.4995 8.4995 8.4995 8.4995 9.0732 9.0732 9.0732 9.0732 9.0846 9.0846 9.0846 9.0846 9.9464 9.9464 9.9464 9.9464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1775 ( 14226 PWs) bands (ev): -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4320 -35.4320 -35.4320 -35.4320 -35.4319 -35.4319 -35.4319 -35.4319 -34.1173 -34.1173 -34.1173 -34.1173 -34.1124 -34.1124 -34.1124 -34.1124 -15.4212 -15.4212 -15.4211 -15.4211 -15.4041 -15.4041 -15.4040 -15.4040 -15.0697 -15.0697 -15.0691 -15.0691 -15.0495 -15.0495 -15.0482 -15.0482 -15.0148 -15.0148 -15.0137 -15.0137 -14.9861 -14.9861 -14.9857 -14.9857 -0.2461 -0.2461 -0.2459 -0.2459 0.1319 0.1319 0.1320 0.1320 2.8414 2.8414 2.8419 2.8419 3.9347 3.9347 3.9379 3.9379 4.5936 4.5936 4.5992 4.5992 5.0552 5.0552 5.0605 5.0605 5.5998 5.5998 5.6021 5.6021 5.8376 5.8376 5.8398 5.8398 7.1970 7.1970 7.1990 7.1990 8.2510 8.2510 8.2518 8.2518 8.6055 8.6055 8.6081 8.6081 9.0234 9.0234 9.0244 9.0244 10.3654 10.3654 10.3708 10.3709 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.1974 0.0000 ( 14188 PWs) bands (ev): -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4319 -35.4319 -35.4319 -35.4319 -35.4319 -35.4319 -35.4319 -35.4319 -34.1161 -34.1161 -34.1161 -34.1161 -34.1137 -34.1137 -34.1137 -34.1137 -15.4164 -15.4164 -15.4164 -15.4164 -15.4078 -15.4078 -15.4078 -15.4078 -15.0634 -15.0634 -15.0634 -15.0634 -15.0509 -15.0509 -15.0509 -15.0509 -15.0103 -15.0103 -15.0103 -15.0103 -14.9950 -14.9950 -14.9950 -14.9950 -0.1883 -0.1883 -0.1883 -0.1883 0.0532 0.0532 0.0532 0.0532 3.3030 3.3030 3.3030 3.3030 3.4675 3.4675 3.4675 3.4675 4.4906 4.4906 4.4906 4.4906 4.8750 4.8750 4.8750 4.8750 5.4909 5.4909 5.4909 5.4909 6.0175 6.0175 6.0175 6.0175 7.8590 7.8590 7.8590 7.8590 8.2697 8.2697 8.2697 8.2697 8.8411 8.8411 8.8411 8.8411 8.9204 8.9204 8.9204 8.9204 10.0796 10.0796 10.0796 10.0796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1974 0.1775 ( 14212 PWs) bands (ev): -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -68.7834 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.7240 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4404 -35.4320 -35.4320 -35.4319 -35.4319 -35.4319 -35.4319 -35.4319 -35.4319 -34.1161 -34.1161 -34.1161 -34.1161 -34.1137 -34.1137 -34.1137 -34.1137 -15.4165 -15.4165 -15.4165 -15.4165 -15.4079 -15.4079 -15.4078 -15.4078 -15.0642 -15.0642 -15.0640 -15.0640 -15.0504 -15.0504 -15.0500 -15.0500 -15.0109 -15.0109 -15.0106 -15.0106 -14.9944 -14.9944 -14.9943 -14.9943 -0.1534 -0.1534 -0.1533 -0.1533 0.0373 0.0373 0.0373 0.0373 2.9458 2.9458 2.9460 2.9460 3.4464 3.4464 3.4476 3.4476 4.8993 4.8993 4.9025 4.9025 5.2718 5.2718 5.2745 5.2745 5.6268 5.6268 5.6277 5.6277 5.9694 5.9694 5.9724 5.9724 7.3920 7.3920 7.3939 7.3939 7.9884 7.9884 7.9909 7.9909 8.2836 8.2836 8.2853 8.2853 8.9536 8.9536 8.9558 8.9558 9.9224 9.9224 9.9252 9.9252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0837 ev ! total energy = -853.23533857 Ry Harris-Foulkes estimate = -853.23533857 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -555.77553447 Ry hartree contribution = 286.09410866 Ry xc contribution = -143.48031916 Ry ewald contribution = -440.07356079 Ry smearing contrib. (-TS) = -0.00003281 Ry convergence has been achieved in 9 iterations Writing output data file CaMgSi.save init_run : 3.85s CPU 4.01s WALL ( 1 calls) electrons : 132.18s CPU 133.34s WALL ( 1 calls) Called by init_run: wfcinit : 3.34s CPU 3.41s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 116.13s CPU 117.14s WALL ( 10 calls) sum_band : 14.48s CPU 14.58s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 1.48s CPU 1.51s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 336 calls) cegterg : 113.21s CPU 114.12s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.69s CPU 1.63s WALL ( 160 calls) addusdens : 1.00s CPU 1.02s WALL ( 10 calls) Called by *egterg: h_psi : 64.81s CPU 65.47s WALL ( 1125 calls) s_psi : 4.97s CPU 4.97s WALL ( 1125 calls) g_psi : 0.08s CPU 0.09s WALL ( 949 calls) cdiaghg : 34.80s CPU 34.87s WALL ( 1093 calls) cegterg:over : 4.55s CPU 4.59s WALL ( 949 calls) cegterg:upda : 3.64s CPU 3.70s WALL ( 949 calls) cegterg:last : 0.96s CPU 1.01s WALL ( 160 calls) cdiaghg:chol : 1.56s CPU 1.54s WALL ( 1093 calls) cdiaghg:inve : 1.08s CPU 1.17s WALL ( 1093 calls) cdiaghg:para : 2.52s CPU 2.55s WALL ( 2186 calls) Called by h_psi: h_psi:vloc : 55.19s CPU 55.91s WALL ( 1125 calls) h_psi:vnl : 9.48s CPU 9.42s WALL ( 1125 calls) add_vuspsi : 4.78s CPU 4.81s WALL ( 1125 calls) General routines calbec : 6.20s CPU 6.18s WALL ( 1285 calls) fft : 0.23s CPU 0.24s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 62.37s CPU 62.95s WALL ( 256796 calls) interpolate : 0.10s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 36.61s CPU 36.68s WALL ( 257180 calls) PWSCF : 2m23.62s CPU 2m28.44s WALL This run was terminated on: 5:50:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=