Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:48:12 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 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 54 33 9 3646 1729 251 Max 55 34 10 3652 1765 257 Sum 3897 2379 659 262809 125585 18367 bravais-lattice index = 14 lattice parameter (alat) = 8.6172 a.u. unit-cell volume = 2052.2113 (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)= 8.617151 celldm(2)= 1.710526 celldm(3)= 1.875000 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 1.710526 0.000000 ) a(3) = ( 0.000000 0.000000 1.875000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.584615 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533333 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.8552632 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9375000 ) 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 ) ( -0.8552632 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9375000 ) 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 ) ( -0.8552632 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9375000 ) 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 ) ( 0.8552632 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9375000 ) 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 0.1777778), wk = 0.0370370 k( 3) = ( 0.0000000 0.1948718 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1948718 0.1777778), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1777778), wk = 0.0740741 k( 7) = ( 0.1666667 0.1948718 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1948718 0.1777778), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1777778), wk = 0.0740741 k( 11) = ( 0.3333333 0.1948718 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1948718 0.1777778), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1777778), wk = 0.0370370 k( 15) = ( -0.5000000 0.1948718 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1948718 0.1777778), 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: 262809 G-vectors FFT dimensions: ( 54, 96, 108) Smooth grid: 125585 G-vectors FFT dimensions: ( 45, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 450, 116) NL pseudopotentials 0.85 Mb ( 225, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3652) G-vector shells 0.01 Mb ( 1808) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.19 Mb ( 450, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 95.96310, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.2 total cpu time spent up to now is 28.3 secs total energy = -835.21333559 Ry Harris-Foulkes estimate = -835.41327942 Ry estimated scf accuracy < 0.36803622 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 5.4 total cpu time spent up to now is 39.9 secs total energy = -835.29080794 Ry Harris-Foulkes estimate = -835.35671664 Ry estimated scf accuracy < 0.11708896 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.4 total cpu time spent up to now is 49.6 secs total energy = -835.31868299 Ry Harris-Foulkes estimate = -835.31904222 Ry estimated scf accuracy < 0.00299547 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 7.8 total cpu time spent up to now is 63.9 secs total energy = -835.31916566 Ry Harris-Foulkes estimate = -835.31926721 Ry estimated scf accuracy < 0.00019733 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 3.1 total cpu time spent up to now is 74.2 secs total energy = -835.31921404 Ry Harris-Foulkes estimate = -835.31925949 Ry estimated scf accuracy < 0.00010292 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.1 total cpu time spent up to now is 83.0 secs total energy = -835.31923492 Ry Harris-Foulkes estimate = -835.31923534 Ry estimated scf accuracy < 0.00000116 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.4 total cpu time spent up to now is 94.8 secs total energy = -835.31923562 Ry Harris-Foulkes estimate = -835.31923562 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.3 total cpu time spent up to now is 103.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15711 PWs) bands (ev): -68.6205 -68.6205 -68.6205 -68.6205 -68.6200 -68.6200 -68.6200 -68.6200 -35.5618 -35.5618 -35.5618 -35.5618 -35.5593 -35.5593 -35.5592 -35.5592 -35.2786 -35.2786 -35.2786 -35.2786 -35.2753 -35.2753 -35.2753 -35.2753 -35.2691 -35.2691 -35.2691 -35.2691 -35.2672 -35.2672 -35.2672 -35.2672 -28.1342 -28.1342 -28.1237 -28.1237 -28.1169 -28.1169 -28.1067 -28.1067 -11.0311 -11.0311 -10.9968 -10.9968 -10.9772 -10.9772 -10.9200 -10.9200 -9.9562 -9.9562 -9.9345 -9.9345 -9.9062 -9.9062 -9.8498 -9.8498 -9.7967 -9.7967 -9.7709 -9.7709 -9.7666 -9.7666 -9.7461 -9.7461 -1.5598 -1.5598 -0.5595 -0.5595 -0.4756 -0.4756 -0.3352 -0.3352 3.3592 3.3592 3.5771 3.5771 4.5118 4.5118 4.9682 4.9682 5.2682 5.2682 6.2530 6.2530 6.3181 6.3181 6.3636 6.3636 6.6635 6.6635 7.1561 7.1561 7.3448 7.3448 7.4285 7.4285 7.5145 7.5145 7.5987 7.5987 8.0274 8.0274 8.5660 8.5660 8.9554 8.9554 8.9597 8.9597 9.2487 9.2487 9.4208 9.4208 9.6318 9.6318 9.7730 9.7730 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 0.9999 0.9999 0.9593 0.9593 0.0406 0.0406 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1778 ( 15696 PWs) bands (ev): -68.6205 -68.6205 -68.6205 -68.6205 -68.6200 -68.6200 -68.6200 -68.6200 -35.5618 -35.5618 -35.5618 -35.5618 -35.5593 -35.5593 -35.5592 -35.5592 -35.2786 -35.2786 -35.2786 -35.2786 -35.2753 -35.2753 -35.2753 -35.2753 -35.2691 -35.2691 -35.2691 -35.2691 -35.2672 -35.2672 -35.2672 -35.2672 -28.1324 -28.1324 -28.1277 -28.1277 -28.1130 -28.1130 -28.1084 -28.1084 -11.0255 -11.0255 -11.0111 -11.0111 -10.9569 -10.9569 -10.9311 -10.9311 -9.9508 -9.9508 -9.9400 -9.9400 -9.8918 -9.8918 -9.8634 -9.8634 -9.7919 -9.7919 -9.7800 -9.7800 -9.7597 -9.7597 -9.7510 -9.7510 -1.3833 -1.3833 -0.9498 -0.9498 -0.3264 -0.3264 -0.3187 -0.3187 3.4641 3.4641 4.1404 4.1404 4.2725 4.2725 4.8061 4.8061 5.5050 5.5050 5.6983 5.6983 6.2751 6.2751 6.2928 6.2928 6.3118 6.3118 6.5746 6.5746 6.9494 6.9494 7.0733 7.0733 7.7161 7.7161 8.3488 8.3488 8.7979 8.7979 8.8501 8.8501 9.3578 9.3578 9.4714 9.4714 9.4910 9.4910 9.5825 9.5825 9.6055 9.6055 9.7042 9.7042 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 0.1949-0.0000 ( 15736 PWs) bands (ev): -68.6205 -68.6205 -68.6205 -68.6205 -68.6200 -68.6200 -68.6200 -68.6200 -35.5618 -35.5618 -35.5618 -35.5618 -35.5593 -35.5593 -35.5592 -35.5592 -35.2786 -35.2786 -35.2786 -35.2786 -35.2753 -35.2753 -35.2753 -35.2753 -35.2691 -35.2691 -35.2691 -35.2691 -35.2672 -35.2672 -35.2672 -35.2672 -28.1316 -28.1316 -28.1263 -28.1263 -28.1144 -28.1144 -28.1093 -28.1093 -11.0217 -11.0217 -11.0048 -11.0048 -10.9618 -10.9618 -10.9334 -10.9334 -9.9440 -9.9440 -9.9359 -9.9359 -9.8753 -9.8753 -9.8469 -9.8469 -9.8117 -9.8117 -9.7966 -9.7966 -9.7680 -9.7680 -9.7559 -9.7559 -1.3385 -1.3385 -0.8306 -0.8306 -0.4473 -0.4473 -0.3987 -0.3987 3.4105 3.4105 3.4670 3.4670 4.4923 4.4923 5.4338 5.4338 6.0586 6.0586 6.0761 6.0761 6.1356 6.1356 6.2351 6.2351 6.7080 6.7080 6.7483 6.7483 6.8698 6.8698 7.2322 7.2322 7.7321 7.7321 7.7658 7.7658 8.2780 8.2780 8.2880 8.2880 8.9270 8.9270 9.0624 9.0624 9.1763 9.1763 9.4199 9.4199 9.6144 9.6144 9.6930 9.6930 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 0.1949 0.1778 ( 15714 PWs) bands (ev): -68.6205 -68.6205 -68.6205 -68.6205 -68.6200 -68.6200 -68.6200 -68.6200 -35.5618 -35.5618 -35.5618 -35.5618 -35.5593 -35.5593 -35.5592 -35.5592 -35.2786 -35.2786 -35.2786 -35.2786 -35.2753 -35.2753 -35.2753 -35.2753 -35.2691 -35.2691 -35.2691 -35.2691 -35.2672 -35.2672 -35.2672 -35.2672 -28.1305 -28.1305 -28.1279 -28.1279 -28.1129 -28.1129 -28.1104 -28.1104 -11.0172 -11.0172 -11.0087 -11.0087 -10.9548 -10.9548 -10.9405 -10.9405 -9.9392 -9.9392 -9.9344 -9.9344 -9.8706 -9.8706 -9.8552 -9.8552 -9.8100 -9.8100 -9.8023 -9.8023 -9.7648 -9.7648 -9.7591 -9.7591 -1.1918 -1.1918 -0.8941 -0.8941 -0.5530 -0.5530 -0.4407 -0.4407 3.6350 3.6350 3.8832 3.8832 4.3568 4.3568 5.1020 5.1020 5.4289 5.4289 5.9612 5.9612 6.1711 6.1711 6.2332 6.2332 6.4703 6.4703 6.8063 6.8063 6.8450 6.8450 7.0550 7.0550 7.8606 7.8606 8.1454 8.1454 8.5421 8.5421 8.6694 8.6694 8.9909 8.9909 9.1252 9.1252 9.3463 9.3463 9.6270 9.6270 9.6535 9.6535 9.8773 9.8773 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 ( 15711 PWs) bands (ev): -68.6204 -68.6204 -68.6204 -68.6204 -68.6201 -68.6201 -68.6200 -68.6200 -35.5617 -35.5617 -35.5616 -35.5616 -35.5595 -35.5595 -35.5594 -35.5594 -35.2785 -35.2785 -35.2784 -35.2784 -35.2756 -35.2756 -35.2756 -35.2756 -35.2689 -35.2689 -35.2689 -35.2689 -35.2673 -35.2673 -35.2673 -35.2673 -28.1324 -28.1324 -28.1220 -28.1220 -28.1175 -28.1175 -28.1073 -28.1073 -11.0299 -11.0299 -10.9964 -10.9964 -10.9831 -10.9831 -10.9302 -10.9302 -9.9502 -9.9502 -9.9462 -9.9462 -9.8929 -9.8929 -9.8658 -9.8658 -9.8038 -9.8038 -9.7950 -9.7950 -9.7655 -9.7655 -9.7493 -9.7493 -1.3893 -1.3893 -0.5073 -0.5073 -0.3965 -0.3965 -0.3192 -0.3192 3.3951 3.3951 3.7749 3.7749 4.6204 4.6204 5.0919 5.0919 5.1223 5.1223 5.1900 5.1900 5.8335 5.8335 6.0493 6.0493 6.1506 6.1506 6.5507 6.5507 6.9086 6.9086 7.1829 7.1829 7.7577 7.7577 8.4120 8.4120 8.6031 8.6031 8.6758 8.6758 8.7947 8.7947 9.1672 9.1672 9.7355 9.7355 9.9295 9.9295 10.0854 10.0854 10.2246 10.2246 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 0.1778 ( 15683 PWs) bands (ev): -68.6204 -68.6204 -68.6204 -68.6204 -68.6200 -68.6200 -68.6200 -68.6200 -35.5617 -35.5617 -35.5616 -35.5616 -35.5594 -35.5594 -35.5594 -35.5594 -35.2784 -35.2784 -35.2784 -35.2784 -35.2756 -35.2756 -35.2755 -35.2755 -35.2689 -35.2689 -35.2689 -35.2689 -35.2673 -35.2673 -35.2673 -35.2673 -28.1307 -28.1307 -28.1263 -28.1263 -28.1133 -28.1133 -28.1089 -28.1089 -11.0248 -11.0248 -11.0112 -11.0112 -10.9634 -10.9634 -10.9401 -10.9401 -9.9474 -9.9474 -9.9439 -9.9439 -9.8896 -9.8896 -9.8742 -9.8742 -9.8072 -9.8072 -9.7900 -9.7900 -9.7651 -9.7651 -9.7524 -9.7524 -1.2268 -1.2268 -0.8333 -0.8333 -0.3032 -0.3032 -0.2954 -0.2954 3.5822 3.5822 4.2484 4.2484 4.3171 4.3171 4.7600 4.7600 5.2112 5.2112 5.4627 5.4627 5.4681 5.4681 5.7616 5.7616 6.2707 6.2707 6.3948 6.3948 6.7142 6.7142 6.8836 6.8836 8.2261 8.2261 8.5955 8.5955 8.6867 8.6867 8.7900 8.7900 9.0500 9.0500 9.5599 9.5599 9.6624 9.6624 9.7423 9.7423 9.8485 9.8485 10.1580 10.1580 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 0.1949-0.0000 ( 15740 PWs) bands (ev): -68.6204 -68.6204 -68.6204 -68.6204 -68.6201 -68.6201 -68.6200 -68.6200 -35.5617 -35.5617 -35.5616 -35.5616 -35.5595 -35.5595 -35.5594 -35.5594 -35.2785 -35.2785 -35.2784 -35.2784 -35.2756 -35.2756 -35.2756 -35.2756 -35.2689 -35.2689 -35.2689 -35.2689 -35.2673 -35.2673 -35.2673 -35.2673 -28.1298 -28.1298 -28.1246 -28.1246 -28.1150 -28.1150 -28.1098 -28.1098 -11.0207 -11.0207 -11.0042 -11.0042 -10.9688 -10.9688 -10.9426 -10.9426 -9.9404 -9.9404 -9.9384 -9.9384 -9.8724 -9.8724 -9.8631 -9.8631 -9.8187 -9.8187 -9.7972 -9.7972 -9.7822 -9.7822 -9.7633 -9.7633 -1.1914 -1.1914 -0.7453 -0.7453 -0.3828 -0.3828 -0.3573 -0.3573 3.5316 3.5316 3.5935 3.5935 4.5206 4.5206 5.1928 5.1928 5.3448 5.3448 5.6228 5.6228 5.9275 5.9275 6.0744 6.0744 6.2900 6.2900 6.3547 6.3547 6.6875 6.6875 6.7918 6.7918 7.9036 7.9037 8.3879 8.3879 8.4394 8.4394 8.5249 8.5249 9.0245 9.0245 9.2205 9.2205 9.4992 9.4992 9.5424 9.5424 9.9271 9.9271 10.0331 10.0331 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 0.1949 0.1778 ( 15729 PWs) bands (ev): -68.6204 -68.6204 -68.6204 -68.6204 -68.6200 -68.6200 -68.6200 -68.6200 -35.5617 -35.5617 -35.5616 -35.5616 -35.5594 -35.5594 -35.5594 -35.5594 -35.2784 -35.2784 -35.2784 -35.2784 -35.2756 -35.2756 -35.2756 -35.2756 -35.2689 -35.2689 -35.2689 -35.2689 -35.2673 -35.2673 -35.2673 -35.2673 -28.1288 -28.1288 -28.1263 -28.1263 -28.1134 -28.1134 -28.1109 -28.1109 -11.0167 -11.0167 -11.0084 -11.0084 -10.9621 -10.9621 -10.9490 -10.9490 -9.9376 -9.9376 -9.9362 -9.9362 -9.8722 -9.8722 -9.8650 -9.8650 -9.8197 -9.8197 -9.8045 -9.8045 -9.7756 -9.7756 -9.7656 -9.7656 -1.0587 -1.0587 -0.7975 -0.7975 -0.4818 -0.4818 -0.3909 -0.3909 3.7295 3.7295 3.9476 3.9476 4.3206 4.3206 4.7956 4.7956 5.4798 5.4798 5.5297 5.5297 5.6779 5.6779 6.1389 6.1389 6.2069 6.2069 6.4219 6.4219 6.4921 6.4921 6.8017 6.8017 8.2070 8.2070 8.3644 8.3644 8.5371 8.5371 8.7173 8.7173 8.8730 8.8730 9.4300 9.4300 9.5841 9.5841 9.6860 9.6860 10.0078 10.0078 10.0295 10.0295 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 ( 15699 PWs) bands (ev): -68.6204 -68.6204 -68.6203 -68.6203 -68.6201 -68.6201 -68.6201 -68.6201 -35.5612 -35.5612 -35.5612 -35.5612 -35.5599 -35.5599 -35.5599 -35.5599 -35.2779 -35.2779 -35.2779 -35.2779 -35.2763 -35.2763 -35.2763 -35.2763 -35.2685 -35.2685 -35.2685 -35.2685 -35.2676 -35.2676 -35.2676 -35.2676 -28.1281 -28.1281 -28.1195 -28.1195 -28.1178 -28.1178 -28.1093 -28.1093 -11.0252 -11.0252 -10.9982 -10.9982 -10.9926 -10.9926 -10.9548 -10.9548 -9.9559 -9.9559 -9.9404 -9.9404 -9.8911 -9.8911 -9.8737 -9.8737 -9.8416 -9.8416 -9.8248 -9.8248 -9.7654 -9.7654 -9.7559 -9.7559 -0.9477 -0.9477 -0.3908 -0.3908 -0.2924 -0.2924 -0.2874 -0.2874 3.4340 3.4340 4.0949 4.0949 4.2920 4.2920 4.3381 4.3381 4.6169 4.6169 5.0861 5.0861 5.6115 5.6115 5.8769 5.8769 5.9246 5.9246 5.9861 5.9861 6.5185 6.5185 6.6589 6.6589 7.6365 7.6365 8.3441 8.3441 8.6558 8.6558 9.0594 9.0594 9.1642 9.1642 9.4202 9.4202 9.5323 9.5323 9.8768 9.8768 10.2575 10.2575 10.3306 10.3306 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 0.1778 ( 15697 PWs) bands (ev): -68.6203 -68.6203 -68.6203 -68.6203 -68.6201 -68.6201 -68.6201 -68.6201 -35.5612 -35.5612 -35.5612 -35.5612 -35.5599 -35.5599 -35.5599 -35.5599 -35.2779 -35.2779 -35.2779 -35.2779 -35.2763 -35.2763 -35.2763 -35.2763 -35.2685 -35.2685 -35.2685 -35.2685 -35.2676 -35.2676 -35.2676 -35.2676 -28.1268 -28.1268 -28.1234 -28.1234 -28.1139 -28.1139 -28.1105 -28.1105 -11.0215 -11.0215 -11.0110 -11.0110 -10.9774 -10.9774 -10.9615 -10.9615 -9.9486 -9.9486 -9.9401 -9.9401 -9.8990 -9.8990 -9.8870 -9.8870 -9.8340 -9.8340 -9.8163 -9.8163 -9.7655 -9.7655 -9.7575 -9.7575 -0.8300 -0.8300 -0.5639 -0.5639 -0.2817 -0.2817 -0.2686 -0.2686 3.4759 3.4759 3.8047 3.8047 4.3265 4.3265 4.5859 4.5859 4.8142 4.8142 5.0705 5.0705 5.4877 5.4877 5.7717 5.7717 6.1082 6.1082 6.2761 6.2761 6.3825 6.3825 6.4475 6.4475 7.7030 7.7030 8.0594 8.0594 8.6056 8.6056 8.7393 8.7393 9.0864 9.0864 9.4997 9.4997 9.5245 9.5245 9.6863 9.6863 10.5177 10.5177 10.5324 10.5324 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 0.1949-0.0000 ( 15694 PWs) bands (ev): -68.6203 -68.6203 -68.6203 -68.6203 -68.6201 -68.6201 -68.6201 -68.6201 -35.5612 -35.5612 -35.5612 -35.5612 -35.5599 -35.5599 -35.5599 -35.5599 -35.2779 -35.2779 -35.2779 -35.2779 -35.2763 -35.2763 -35.2763 -35.2763 -35.2685 -35.2685 -35.2685 -35.2685 -35.2676 -35.2676 -35.2676 -35.2676 -28.1255 -28.1255 -28.1204 -28.1204 -28.1169 -28.1169 -28.1118 -28.1118 -11.0162 -11.0162 -11.0001 -11.0001 -10.9862 -10.9862 -10.9648 -10.9648 -9.9424 -9.9424 -9.9278 -9.9278 -9.8956 -9.8956 -9.8720 -9.8720 -9.8385 -9.8385 -9.8113 -9.8113 -9.7912 -9.7912 -9.7763 -9.7763 -0.8173 -0.8173 -0.5387 -0.5387 -0.2999 -0.2999 -0.2889 -0.2889 3.6288 3.6288 3.9295 3.9295 4.1930 4.1930 4.4010 4.4010 4.5903 4.5903 5.3516 5.3516 5.5963 5.5963 5.8195 5.8195 6.0007 6.0007 6.0599 6.0599 6.3628 6.3628 6.5282 6.5282 7.9553 7.9553 8.5018 8.5018 8.5053 8.5053 8.7564 8.7564 8.9302 8.9302 9.2561 9.2561 9.2894 9.2894 9.5901 9.5901 10.5041 10.5041 10.6949 10.6949 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 0.1949 0.1778 ( 15713 PWs) bands (ev): -68.6204 -68.6204 -68.6203 -68.6203 -68.6201 -68.6201 -68.6201 -68.6201 -35.5612 -35.5612 -35.5612 -35.5612 -35.5599 -35.5599 -35.5599 -35.5599 -35.2779 -35.2779 -35.2779 -35.2779 -35.2763 -35.2763 -35.2763 -35.2763 -35.2685 -35.2685 -35.2685 -35.2685 -35.2676 -35.2676 -35.2676 -35.2676 -28.1246 -28.1246 -28.1223 -28.1223 -28.1150 -28.1150 -28.1127 -28.1127 -11.0133 -11.0133 -11.0059 -11.0059 -10.9793 -10.9793 -10.9693 -10.9693 -9.9392 -9.9392 -9.9325 -9.9325 -9.8908 -9.8908 -9.8780 -9.8780 -9.8349 -9.8349 -9.8169 -9.8169 -9.7855 -9.7855 -9.7766 -9.7766 -0.7269 -0.7269 -0.5658 -0.5658 -0.3537 -0.3537 -0.3135 -0.3135 3.6184 3.6184 3.8596 3.8596 4.0099 4.0099 4.2135 4.2135 5.0661 5.0661 5.5727 5.5727 5.6470 5.6470 5.8715 5.8715 5.9925 5.9925 6.2386 6.2386 6.3178 6.3178 6.5380 6.5380 7.7415 7.7415 8.1708 8.1708 8.3755 8.3755 8.5575 8.5575 8.8393 8.8393 9.1324 9.1324 9.4155 9.4155 9.5699 9.5699 10.0727 10.0727 10.6702 10.6702 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 ( 15630 PWs) bands (ev): -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -35.5606 -35.5606 -35.5606 -35.5606 -35.5605 -35.5605 -35.5605 -35.5605 -35.2771 -35.2771 -35.2771 -35.2771 -35.2771 -35.2771 -35.2771 -35.2771 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -28.1232 -28.1232 -28.1232 -28.1232 -28.1130 -28.1130 -28.1130 -28.1130 -11.0144 -11.0144 -11.0144 -11.0144 -10.9792 -10.9792 -10.9792 -10.9792 -9.9489 -9.9489 -9.9489 -9.9489 -9.8837 -9.8837 -9.8837 -9.8837 -9.8486 -9.8486 -9.8486 -9.8486 -9.7621 -9.7621 -9.7621 -9.7621 -0.4680 -0.4680 -0.4680 -0.4680 -0.3019 -0.3019 -0.3019 -0.3019 3.6636 3.6636 3.6636 3.6636 3.8967 3.8967 3.8967 3.8967 5.1103 5.1103 5.1103 5.1103 5.6667 5.6667 5.6667 5.6667 6.1117 6.1117 6.1117 6.1117 6.1846 6.1846 6.1846 6.1846 7.7072 7.7072 7.7072 7.7072 8.8309 8.8309 8.8309 8.8309 9.4583 9.4583 9.4583 9.4583 9.7186 9.7186 9.7186 9.7186 10.0939 10.0939 10.0939 10.0939 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 0.1778 ( 15682 PWs) bands (ev): -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.2772 -35.2772 -35.2772 -35.2772 -35.2772 -35.2772 -35.2771 -35.2771 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -28.1232 -28.1232 -28.1232 -28.1232 -28.1130 -28.1130 -28.1130 -28.1130 -11.0144 -11.0144 -11.0143 -11.0143 -10.9797 -10.9797 -10.9797 -10.9797 -9.9428 -9.9428 -9.9423 -9.9423 -9.9038 -9.9038 -9.9013 -9.9013 -9.8363 -9.8363 -9.8332 -9.8332 -9.7633 -9.7633 -9.7621 -9.7621 -0.4269 -0.4269 -0.4259 -0.4259 -0.3414 -0.3414 -0.3405 -0.3405 3.2706 3.2706 3.2726 3.2726 4.3595 4.3595 4.3750 4.3750 5.2057 5.2057 5.2544 5.2544 5.6426 5.6426 5.6763 5.6763 5.9934 5.9934 6.0034 6.0034 6.2771 6.2771 6.2810 6.2810 7.6244 7.6244 7.6288 7.6288 8.6684 8.6684 8.6766 8.6766 9.1577 9.1577 9.1726 9.1726 9.3917 9.3917 9.3987 9.3987 10.8337 10.8337 10.8482 10.8482 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 0.1949 0.0000 ( 15686 PWs) bands (ev): -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.2772 -35.2772 -35.2772 -35.2772 -35.2771 -35.2771 -35.2771 -35.2771 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -28.1206 -28.1206 -28.1206 -28.1206 -28.1155 -28.1155 -28.1155 -28.1155 -11.0048 -11.0048 -11.0048 -11.0048 -10.9871 -10.9871 -10.9871 -10.9871 -9.9316 -9.9316 -9.9316 -9.9316 -9.8985 -9.8985 -9.8985 -9.8985 -9.8299 -9.8299 -9.8299 -9.8299 -9.7865 -9.7865 -9.7865 -9.7865 -0.4281 -0.4281 -0.4281 -0.4281 -0.3453 -0.3453 -0.3453 -0.3453 3.7733 3.7733 3.7733 3.7733 3.9066 3.9066 3.9066 3.9066 5.0706 5.0706 5.0706 5.0706 5.4508 5.4508 5.4508 5.4508 6.0813 6.0813 6.0813 6.0813 6.2444 6.2444 6.2444 6.2444 8.1417 8.1417 8.1417 8.1417 8.6254 8.6254 8.6254 8.6254 9.2642 9.2642 9.2642 9.2642 9.5805 9.5805 9.5805 9.5805 10.5046 10.5046 10.5047 10.5047 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 0.1949 0.1778 ( 15672 PWs) bands (ev): -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -68.6202 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.5606 -35.2772 -35.2772 -35.2772 -35.2772 -35.2771 -35.2771 -35.2771 -35.2771 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -35.2680 -28.1206 -28.1206 -28.1206 -28.1206 -28.1155 -28.1155 -28.1155 -28.1155 -11.0050 -11.0050 -11.0049 -11.0049 -10.9874 -10.9874 -10.9873 -10.9873 -9.9334 -9.9334 -9.9329 -9.9329 -9.8993 -9.8993 -9.8979 -9.8979 -9.8302 -9.8302 -9.8289 -9.8289 -9.7846 -9.7846 -9.7842 -9.7842 -0.4048 -0.4048 -0.4047 -0.4047 -0.3617 -0.3617 -0.3617 -0.3617 3.4513 3.4513 3.4524 3.4524 3.9637 3.9637 3.9692 3.9692 5.4052 5.4052 5.4342 5.4342 5.7494 5.7494 5.7692 5.7692 6.0858 6.0858 6.1101 6.1101 6.2914 6.2914 6.3117 6.3117 7.7922 7.7922 7.7965 7.7965 8.4330 8.4330 8.4411 8.4411 8.7242 8.7242 8.7319 8.7319 9.3733 9.3733 9.3821 9.3821 10.3552 10.3552 10.3627 10.3627 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 7.4715 ev ! total energy = -835.31923564 Ry Harris-Foulkes estimate = -835.31923564 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -505.09538459 Ry hartree contribution = 264.79616470 Ry xc contribution = -170.58709501 Ry ewald contribution = -424.43290804 Ry smearing contrib. (-TS) = -0.00001269 Ry convergence has been achieved in 8 iterations Writing output data file SrMgGe.save init_run : 4.00s CPU 4.18s WALL ( 1 calls) electrons : 96.50s CPU 101.55s WALL ( 1 calls) Called by init_run: wfcinit : 3.25s CPU 3.32s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 83.65s CPU 84.34s WALL ( 9 calls) sum_band : 11.90s CPU 12.30s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 0.78s CPU 1.11s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.16s WALL ( 304 calls) cegterg : 81.78s CPU 82.39s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.84s WALL ( 144 calls) addusdens : 0.46s CPU 0.74s WALL ( 9 calls) Called by *egterg: h_psi : 54.21s CPU 54.84s WALL ( 733 calls) s_psi : 2.83s CPU 2.91s WALL ( 733 calls) g_psi : 0.08s CPU 0.08s WALL ( 573 calls) cdiaghg : 18.62s CPU 18.73s WALL ( 701 calls) cegterg:over : 3.40s CPU 3.33s WALL ( 573 calls) cegterg:upda : 2.45s CPU 2.43s WALL ( 573 calls) cegterg:last : 0.94s CPU 0.91s WALL ( 144 calls) cdiaghg:chol : 0.83s CPU 0.83s WALL ( 701 calls) cdiaghg:inve : 0.58s CPU 0.60s WALL ( 701 calls) cdiaghg:para : 1.22s CPU 1.28s WALL ( 1402 calls) Called by h_psi: h_psi:vloc : 48.29s CPU 48.83s WALL ( 733 calls) h_psi:vnl : 5.82s CPU 5.88s WALL ( 733 calls) add_vuspsi : 2.79s CPU 2.82s WALL ( 733 calls) General routines calbec : 4.16s CPU 4.15s WALL ( 877 calls) fft : 0.24s CPU 0.30s WALL ( 273 calls) ffts : 0.05s CPU 0.04s WALL ( 72 calls) fftw : 54.86s CPU 55.50s WALL ( 212392 calls) interpolate : 0.10s CPU 0.10s WALL ( 72 calls) Parallel routines fft_scatter : 31.19s CPU 31.19s WALL ( 212737 calls) PWSCF : 1m47.64s CPU 1m54.49s WALL This run was terminated on: 22:50: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=