Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:39:20 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 64 18 2060 2060 305 Max 65 65 19 2064 2064 309 Sum 2335 2335 649 74249 74249 11017 bravais-lattice index = 14 lattice parameter (alat) = 9.0610 a.u. unit-cell volume = 526.0388 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.061030 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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 [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 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' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 74249 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 532, 38) NL pseudopotentials 0.31 Mb ( 266, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2064) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 532, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.09 Mb ( 76, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 29.98883, renormalised to 30.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 4.2 total cpu time spent up to now is 12.0 secs total energy = -291.53735445 Ry Harris-Foulkes estimate = -291.55817465 Ry estimated scf accuracy < 0.03684840 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs total energy = -291.54281706 Ry Harris-Foulkes estimate = -291.54516667 Ry estimated scf accuracy < 0.00351297 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 3.6 total cpu time spent up to now is 20.2 secs total energy = -291.54383039 Ry Harris-Foulkes estimate = -291.54418303 Ry estimated scf accuracy < 0.00061572 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 2.2 total cpu time spent up to now is 24.1 secs total energy = -291.54398293 Ry Harris-Foulkes estimate = -291.54398628 Ry estimated scf accuracy < 0.00001484 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-08, avg # of iterations = 2.9 total cpu time spent up to now is 28.1 secs total energy = -291.54398638 Ry Harris-Foulkes estimate = -291.54398625 Ry estimated scf accuracy < 0.00000041 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.6 total cpu time spent up to now is 32.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -69.5184 -69.5184 -39.6038 -39.6038 -39.5978 -39.5978 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9073 -10.9073 -10.9073 -10.9073 -8.3697 -8.3697 -8.3499 -8.3499 -8.3499 -8.3499 -2.4521 -2.4521 6.3744 6.3744 6.8653 6.8653 7.9025 7.9025 7.9025 7.9025 9.2495 9.2495 9.2495 9.2495 9.3303 9.3303 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 0.9880 0.9880 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 0.2041 ( 9312 PWs) bands (ev): -69.5184 -69.5184 -39.6034 -39.6034 -39.5982 -39.5982 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9070 -10.9070 -10.9052 -10.9052 -8.3664 -8.3664 -8.3503 -8.3503 -8.3468 -8.3468 -2.2797 -2.2797 4.8308 4.8308 6.6052 6.6052 7.4828 7.4828 8.0566 8.0566 9.6137 9.6137 9.8200 9.8200 10.4034 10.4035 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 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 0.4082 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6022 -39.6022 -39.5992 -39.5992 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9063 -10.9063 -10.9008 -10.9008 -8.3617 -8.3617 -8.3492 -8.3492 -8.3406 -8.3406 -1.8474 -1.8474 3.0317 3.0317 6.2483 6.2483 7.1041 7.1041 8.3357 8.3357 8.9332 8.9332 8.9395 8.9395 10.4305 10.4305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6007 -39.6007 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9060 -10.9060 -10.8987 -10.8987 -8.3608 -8.3608 -8.3472 -8.3472 -8.3374 -8.3374 -1.5537 -1.5537 2.2563 2.2563 6.1204 6.1204 7.0044 7.0044 8.4942 8.4942 8.5309 8.5309 8.6001 8.6001 10.2574 10.2574 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 9312 PWs) bands (ev): -69.5184 -69.5184 -39.6034 -39.6034 -39.5982 -39.5982 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9070 -10.9070 -10.9052 -10.9052 -8.3664 -8.3664 -8.3503 -8.3503 -8.3468 -8.3468 -2.2797 -2.2797 4.8308 4.8308 6.6052 6.6052 7.4828 7.4828 8.0566 8.0566 9.6137 9.6137 9.8200 9.8200 10.4034 10.4035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 9309 PWs) bands (ev): -69.5184 -69.5184 -39.6033 -39.6033 -39.5983 -39.5983 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9059 -10.9059 -10.9055 -10.9055 -8.3653 -8.3653 -8.3492 -8.3492 -8.3471 -8.3471 -2.2241 -2.2241 5.0264 5.0264 5.9947 5.9947 6.6000 6.6000 8.4506 8.4506 9.2476 9.2476 9.9178 9.9178 10.7470 10.7470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6025 -39.6025 -39.5990 -39.5990 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9053 -10.9053 -10.9021 -10.9021 -8.3605 -8.3605 -8.3493 -8.3493 -8.3420 -8.3420 -1.8791 -1.8791 3.6365 3.6365 5.5746 5.5746 6.2179 6.2179 7.6769 7.6769 9.6892 9.6892 10.2133 10.2133 10.6881 10.6881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6012 -39.6012 -39.6002 -39.6002 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9048 -10.9048 -10.8993 -10.8993 -8.3581 -8.3581 -8.3471 -8.3471 -8.3388 -8.3388 -1.5061 -1.5061 2.5619 2.5619 5.2588 5.2588 6.0080 6.0080 7.7972 7.7972 9.6705 9.6705 9.9803 9.9803 11.2458 11.2458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5999 -39.5999 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9050 -10.9050 -10.8998 -10.8998 -8.3582 -8.3582 -8.3479 -8.3479 -8.3397 -8.3397 -1.6027 -1.6027 2.7695 2.7695 5.0669 5.0669 6.4481 6.4481 8.3274 8.3274 9.3105 9.3105 9.5774 9.5774 11.4556 11.4556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6027 -39.6027 -39.5987 -39.5987 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9060 -10.9060 -10.9029 -10.9029 -8.3621 -8.3621 -8.3501 -8.3501 -8.3434 -8.3434 -2.0184 -2.0184 3.9110 3.9110 5.5095 5.5095 7.2136 7.2136 8.6326 8.6326 9.3424 9.3424 9.5362 9.5362 9.9239 9.9239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6022 -39.6022 -39.5992 -39.5992 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9063 -10.9063 -10.9008 -10.9008 -8.3617 -8.3617 -8.3492 -8.3492 -8.3406 -8.3406 -1.8474 -1.8474 3.0317 3.0317 6.2483 6.2483 7.1041 7.1041 8.3357 8.3357 8.9332 8.9332 8.9395 8.9395 10.4305 10.4305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6025 -39.6025 -39.5990 -39.5990 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9053 -10.9053 -10.9021 -10.9021 -8.3605 -8.3605 -8.3493 -8.3493 -8.3420 -8.3420 -1.8791 -1.8791 3.6365 3.6365 5.5746 5.5746 6.2179 6.2179 7.6769 7.6769 9.6892 9.6892 10.2133 10.2133 10.6881 10.6881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 9277 PWs) bands (ev): -69.5184 -69.5184 -39.6022 -39.6022 -39.5992 -39.5992 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9029 -10.9029 -10.9022 -10.9022 -8.3583 -8.3583 -8.3489 -8.3489 -8.3394 -8.3394 -1.6726 -1.6726 3.8461 3.8461 4.9794 4.9794 5.4767 5.4767 6.2469 6.2469 9.1973 9.1973 11.8477 11.8477 12.5550 12.5550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5998 -39.5998 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9023 -10.9023 -10.9004 -10.9004 -8.3556 -8.3556 -8.3481 -8.3481 -8.3374 -8.3374 -1.3907 -1.3907 3.2929 3.2929 4.2818 4.2818 5.1616 5.1616 6.5774 6.5774 9.7312 9.7312 11.7143 11.7143 12.2471 12.2471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 9274 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6007 -39.6007 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9029 -10.9029 -10.8997 -10.8997 -8.3548 -8.3548 -8.3456 -8.3456 -8.3403 -8.3403 -1.3511 -1.3511 2.9417 2.9417 4.0095 4.0095 5.5677 5.5677 7.4505 7.4505 10.6985 10.6985 11.1084 11.1084 11.6342 11.6344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5999 -39.5999 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9050 -10.9050 -10.8998 -10.8998 -8.3582 -8.3582 -8.3479 -8.3479 -8.3397 -8.3397 -1.6027 -1.6027 2.7695 2.7695 5.0669 5.0669 6.4481 6.4481 8.3274 8.3274 9.3105 9.3105 9.5774 9.5774 11.4556 11.4556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6007 -39.6007 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9060 -10.9060 -10.8987 -10.8987 -8.3608 -8.3608 -8.3472 -8.3472 -8.3374 -8.3374 -1.5537 -1.5537 2.2563 2.2563 6.1204 6.1204 7.0044 7.0044 8.4942 8.4942 8.5309 8.5309 8.6001 8.6001 10.2574 10.2574 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6012 -39.6012 -39.6002 -39.6002 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9048 -10.9048 -10.8993 -10.8993 -8.3581 -8.3581 -8.3471 -8.3471 -8.3388 -8.3388 -1.5061 -1.5061 2.5619 2.5619 5.2588 5.2588 6.0080 6.0080 7.7972 7.7972 9.6705 9.6705 9.9803 9.9803 11.2458 11.2458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5998 -39.5998 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9023 -10.9023 -10.9004 -10.9004 -8.3556 -8.3556 -8.3481 -8.3481 -8.3374 -8.3374 -1.3907 -1.3907 3.2929 3.2929 4.2818 4.2818 5.1616 5.1616 6.5774 6.5774 9.7312 9.7312 11.7143 11.7143 12.2471 12.2471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5997 -39.5997 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9015 -10.9015 -10.9007 -10.9007 -8.3558 -8.3558 -8.3492 -8.3492 -8.3346 -8.3346 -1.3208 -1.3208 3.3897 3.3897 4.6405 4.6405 5.0889 5.0889 5.3203 5.3203 9.1746 9.1746 13.1388 13.1388 14.2716 14.2717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6025 -39.6025 -39.5990 -39.5990 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9053 -10.9053 -10.9021 -10.9021 -8.3605 -8.3605 -8.3493 -8.3493 -8.3420 -8.3420 -1.8791 -1.8791 3.6365 3.6365 5.5746 5.5746 6.2179 6.2179 7.6769 7.6769 9.6892 9.6892 10.2133 10.2133 10.6881 10.6881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6027 -39.6027 -39.5987 -39.5987 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9060 -10.9060 -10.9029 -10.9029 -8.3621 -8.3621 -8.3501 -8.3501 -8.3434 -8.3434 -2.0184 -2.0184 3.9110 3.9110 5.5095 5.5095 7.2136 7.2136 8.6326 8.6326 9.3424 9.3424 9.5362 9.5362 9.9239 9.9239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 9269 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5997 -39.5997 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9037 -10.9037 -10.9005 -10.9005 -8.3565 -8.3565 -8.3481 -8.3481 -8.3398 -8.3398 -1.5513 -1.5513 3.1837 3.1837 4.6388 4.6388 5.4660 5.4660 7.9214 7.9214 9.6430 9.6430 10.1448 10.1448 11.9464 11.9465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 9304 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6007 -39.6007 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.8997 -10.8997 -8.3549 -8.3549 -8.3453 -8.3453 -8.3405 -8.3405 -1.3509 -1.3509 2.8839 2.8839 4.3659 4.3659 4.9819 4.9819 8.7680 8.7680 8.8312 8.8312 11.3560 11.3560 11.6156 11.6156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6012 -39.6012 -39.6002 -39.6002 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9048 -10.9048 -10.8993 -10.8993 -8.3581 -8.3581 -8.3470 -8.3470 -8.3388 -8.3388 -1.5061 -1.5061 2.5619 2.5619 5.2588 5.2588 6.0080 6.0080 7.7972 7.7972 9.6705 9.6705 9.9803 9.9803 11.2458 11.2458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5999 -39.5999 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9050 -10.9050 -10.8998 -10.8998 -8.3582 -8.3582 -8.3479 -8.3479 -8.3397 -8.3397 -1.6027 -1.6027 2.7695 2.7695 5.0669 5.0669 6.4481 6.4481 8.3274 8.3274 9.3105 9.3105 9.5774 9.5774 11.4556 11.4556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 9269 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5997 -39.5997 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9037 -10.9037 -10.9005 -10.9005 -8.3565 -8.3565 -8.3481 -8.3481 -8.3398 -8.3398 -1.5513 -1.5513 3.1837 3.1837 4.6388 4.6388 5.4660 5.4660 7.9214 7.9214 9.6430 9.6430 10.1448 10.1448 11.9464 11.9465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5998 -39.5998 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9023 -10.9023 -10.9004 -10.9004 -8.3556 -8.3556 -8.3481 -8.3481 -8.3374 -8.3374 -1.3907 -1.3907 3.2929 3.2929 4.2818 4.2818 5.1616 5.1616 6.5774 6.5774 9.7312 9.7312 11.7143 11.7143 12.2471 12.2471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6012 -39.6012 -39.6002 -39.6002 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9012 -10.9012 -10.9008 -10.9008 -8.3542 -8.3542 -8.3465 -8.3465 -8.3385 -8.3385 -1.2857 -1.2857 3.4343 3.4343 3.8945 3.8945 4.4757 4.4757 7.4922 7.4922 10.1281 10.1281 10.6327 10.6327 12.3149 12.3149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 9304 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6007 -39.6007 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.8997 -10.8997 -8.3549 -8.3549 -8.3453 -8.3453 -8.3405 -8.3405 -1.3509 -1.3509 2.8839 2.8839 4.3659 4.3659 4.9819 4.9819 8.7680 8.7680 8.8312 8.8312 11.3560 11.3560 11.6156 11.6156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 9274 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6007 -39.6007 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9029 -10.9029 -10.8997 -10.8997 -8.3548 -8.3548 -8.3456 -8.3456 -8.3403 -8.3403 -1.3511 -1.3511 2.9417 2.9417 4.0095 4.0095 5.5677 5.5677 7.4505 7.4505 10.6985 10.6985 11.1084 11.1084 11.6341 11.6343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 9304 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6007 -39.6007 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.8997 -10.8997 -8.3549 -8.3549 -8.3453 -8.3453 -8.3405 -8.3405 -1.3509 -1.3509 2.8839 2.8839 4.3659 4.3659 4.9819 4.9819 8.7680 8.7680 8.8312 8.8312 11.3560 11.3560 11.6156 11.6156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9253 ev ! total energy = -291.54398646 Ry Harris-Foulkes estimate = -291.54398646 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.56530523 Ry hartree contribution = 89.93847234 Ry xc contribution = -57.20398416 Ry ewald contribution = -155.71316806 Ry smearing contrib. (-TS) = -0.00000136 Ry convergence has been achieved in 6 iterations Writing output data file Li2MgPb.save init_run : 1.56s CPU 1.71s WALL ( 1 calls) electrons : 28.37s CPU 28.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.43s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.04s CPU 24.36s WALL ( 7 calls) sum_band : 4.05s CPU 4.08s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.04s CPU 0.03s WALL ( 7 calls) newd : 0.24s CPU 0.27s WALL ( 7 calls) mix_rho : 0.01s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 480 calls) cegterg : 23.08s CPU 23.33s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.29s WALL ( 224 calls) addusdens : 0.22s CPU 0.23s WALL ( 7 calls) Called by *egterg: h_psi : 18.51s CPU 18.61s WALL ( 952 calls) s_psi : 0.40s CPU 0.38s WALL ( 952 calls) g_psi : 0.06s CPU 0.05s WALL ( 696 calls) cdiaghg : 3.19s CPU 3.24s WALL ( 888 calls) cegterg:over : 0.61s CPU 0.64s WALL ( 696 calls) cegterg:upda : 0.66s CPU 0.66s WALL ( 696 calls) cegterg:last : 0.17s CPU 0.19s WALL ( 224 calls) cdiaghg:chol : 0.20s CPU 0.20s WALL ( 888 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 888 calls) cdiaghg:para : 0.19s CPU 0.19s WALL ( 1776 calls) Called by h_psi: h_psi:vloc : 17.33s CPU 17.48s WALL ( 952 calls) h_psi:vnl : 1.12s CPU 1.05s WALL ( 952 calls) add_vuspsi : 0.50s CPU 0.46s WALL ( 952 calls) General routines calbec : 0.78s CPU 0.75s WALL ( 1176 calls) fft : 0.04s CPU 0.04s WALL ( 135 calls) fftw : 19.36s CPU 19.59s WALL ( 111132 calls) Parallel routines fft_scatter : 6.54s CPU 6.44s WALL ( 111267 calls) PWSCF : 33.27s CPU 34.88s WALL This run was terminated on: 19:39:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=