Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:46:28 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 61 38 10 1915 911 138 Max 62 39 11 1919 929 144 Sum 2221 1369 385 69041 33079 5065 bravais-lattice index = 14 lattice parameter (alat) = 9.1345 a.u. unit-cell volume = 538.9428 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 9.134523 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 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) 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: 69041 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 33079 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 234, 42) NL pseudopotentials 0.11 Mb ( 117, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1919) G-vector shells 0.00 Mb ( 477) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 234, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.08 Mb ( 62, 2, 42) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 33.99712, renormalised to 34.00000 Starting wfc are 38 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 4.1 total cpu time spent up to now is 8.4 secs total energy = -388.46227696 Ry Harris-Foulkes estimate = -388.47048840 Ry estimated scf accuracy < 0.03261498 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-05, avg # of iterations = 2.2 total cpu time spent up to now is 10.8 secs total energy = -388.46464623 Ry Harris-Foulkes estimate = -388.46488012 Ry estimated scf accuracy < 0.00184606 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-06, avg # of iterations = 5.2 total cpu time spent up to now is 14.1 secs total energy = -388.46492677 Ry Harris-Foulkes estimate = -388.46506909 Ry estimated scf accuracy < 0.00031519 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-07, avg # of iterations = 2.3 total cpu time spent up to now is 16.7 secs total energy = -388.46500959 Ry Harris-Foulkes estimate = -388.46501645 Ry estimated scf accuracy < 0.00002220 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 19.5 secs total energy = -388.46501493 Ry Harris-Foulkes estimate = -388.46501480 Ry estimated scf accuracy < 0.00000030 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-10, avg # of iterations = 3.7 total cpu time spent up to now is 22.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -69.4086 -69.4086 -69.4075 -69.4075 -36.3512 -36.3512 -36.3453 -36.3453 -36.0632 -36.0632 -36.0632 -36.0632 -36.0571 -36.0571 -36.0571 -36.0571 -10.6811 -10.6811 -10.6811 -10.6811 -8.1728 -8.1728 -8.1231 -8.1231 -8.1231 -8.1231 -2.6599 -2.6599 6.2542 6.2542 7.5799 7.5799 7.8992 7.8992 7.8992 7.8992 9.6344 9.6344 9.6344 9.6344 9.7132 9.7132 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 0.0173 0.0173 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 ( 4101 PWs) bands (ev): -69.4085 -69.4085 -69.4076 -69.4076 -36.3509 -36.3509 -36.3456 -36.3456 -36.0629 -36.0629 -36.0629 -36.0629 -36.0574 -36.0574 -36.0574 -36.0574 -10.6807 -10.6807 -10.6795 -10.6795 -8.1704 -8.1704 -8.1240 -8.1240 -8.1200 -8.1200 -2.4693 -2.4693 5.0346 5.0346 6.6345 6.6345 7.5258 7.5258 8.2504 8.2504 10.0114 10.0114 10.0961 10.0961 10.5282 10.5282 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 0.4857 0.4857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 4152 PWs) bands (ev): -69.4083 -69.4083 -69.4078 -69.4078 -36.3499 -36.3499 -36.3468 -36.3468 -36.0618 -36.0618 -36.0618 -36.0618 -36.0587 -36.0587 -36.0586 -36.0586 -10.6801 -10.6801 -10.6772 -10.6772 -8.1661 -8.1661 -8.1262 -8.1262 -8.1141 -8.1141 -1.9943 -1.9943 3.2438 3.2438 6.1944 6.1944 7.0811 7.0811 7.7587 7.7587 9.9026 9.9026 9.9638 9.9638 11.3252 11.3252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4140 PWs) bands (ev): -69.4081 -69.4081 -69.4081 -69.4081 -36.3483 -36.3483 -36.3483 -36.3483 -36.0603 -36.0603 -36.0602 -36.0602 -36.0602 -36.0602 -36.0602 -36.0602 -10.6797 -10.6797 -10.6756 -10.6756 -8.1638 -8.1638 -8.1271 -8.1271 -8.1109 -8.1109 -1.6746 -1.6746 2.4482 2.4482 6.0382 6.0382 6.9200 6.9200 7.5770 7.5770 9.6514 9.6514 9.7485 9.7485 11.0266 11.0266 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 0.0215 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4101 PWs) bands (ev): -69.4085 -69.4085 -69.4076 -69.4076 -36.3509 -36.3509 -36.3456 -36.3456 -36.0629 -36.0629 -36.0629 -36.0629 -36.0574 -36.0574 -36.0574 -36.0574 -10.6807 -10.6807 -10.6795 -10.6795 -8.1704 -8.1704 -8.1240 -8.1240 -8.1200 -8.1200 -2.4693 -2.4693 5.0346 5.0346 6.6345 6.6345 7.5258 7.5258 8.2504 8.2504 10.0114 10.0114 10.0961 10.0961 10.5282 10.5282 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 0.4857 0.4857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 4096 PWs) bands (ev): -69.4085 -69.4085 -69.4076 -69.4076 -36.3508 -36.3508 -36.3456 -36.3456 -36.0635 -36.0635 -36.0621 -36.0621 -36.0581 -36.0581 -36.0568 -36.0568 -10.6804 -10.6804 -10.6791 -10.6791 -8.1697 -8.1697 -8.1220 -8.1220 -8.1211 -8.1211 -2.4052 -2.4052 5.0594 5.0594 6.2135 6.2135 6.8685 6.8685 8.5694 8.5694 9.4472 9.4472 10.6028 10.6028 11.0587 11.0587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 4116 PWs) bands (ev): -69.4083 -69.4083 -69.4078 -69.4078 -36.3500 -36.3500 -36.3465 -36.3465 -36.0632 -36.0632 -36.0608 -36.0608 -36.0596 -36.0596 -36.0571 -36.0571 -10.6796 -10.6796 -10.6771 -10.6771 -8.1661 -8.1661 -8.1233 -8.1233 -8.1162 -8.1162 -2.0178 -2.0178 3.7558 3.7558 5.5623 5.5623 6.2469 6.2469 8.5104 8.5104 9.6222 9.6222 10.2439 10.2439 11.2273 11.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4126 PWs) bands (ev): -69.4081 -69.4081 -69.4080 -69.4080 -36.3488 -36.3488 -36.3478 -36.3478 -36.0621 -36.0621 -36.0610 -36.0610 -36.0593 -36.0593 -36.0583 -36.0583 -10.6788 -10.6788 -10.6756 -10.6756 -8.1629 -8.1629 -8.1246 -8.1246 -8.1126 -8.1126 -1.6033 -1.6033 2.7295 2.7295 4.9995 4.9995 6.1060 6.1060 8.3309 8.3309 9.8578 9.8578 10.6336 10.6336 11.5163 11.5163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4125 PWs) bands (ev): -69.4082 -69.4082 -69.4079 -69.4079 -36.3492 -36.3492 -36.3474 -36.3474 -36.0623 -36.0623 -36.0605 -36.0605 -36.0599 -36.0599 -36.0581 -36.0581 -10.6789 -10.6789 -10.6762 -10.6762 -8.1635 -8.1635 -8.1247 -8.1247 -8.1133 -8.1133 -1.7150 -1.7150 2.9941 2.9941 4.8486 4.8486 6.4550 6.4550 8.5686 8.5686 9.8720 9.8720 10.3827 10.3827 11.9275 11.9275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 4103 PWs) bands (ev): -69.4084 -69.4084 -69.4077 -69.4077 -36.3503 -36.3503 -36.3462 -36.3462 -36.0630 -36.0630 -36.0616 -36.0616 -36.0587 -36.0587 -36.0573 -36.0573 -10.6798 -10.6798 -10.6779 -10.6779 -8.1672 -8.1672 -8.1241 -8.1241 -8.1171 -8.1171 -2.1786 -2.1786 4.1603 4.1603 5.4575 5.4575 7.0397 7.0397 8.9627 8.9627 10.0301 10.0301 10.2344 10.2344 10.6066 10.6066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 4152 PWs) bands (ev): -69.4083 -69.4083 -69.4078 -69.4078 -36.3499 -36.3499 -36.3468 -36.3468 -36.0618 -36.0618 -36.0618 -36.0618 -36.0587 -36.0587 -36.0586 -36.0586 -10.6801 -10.6801 -10.6772 -10.6772 -8.1661 -8.1661 -8.1262 -8.1262 -8.1141 -8.1141 -1.9943 -1.9943 3.2438 3.2438 6.1944 6.1944 7.0811 7.0811 7.7587 7.7587 9.9026 9.9026 9.9638 9.9638 11.3252 11.3253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4116 PWs) bands (ev): -69.4083 -69.4083 -69.4078 -69.4078 -36.3500 -36.3500 -36.3465 -36.3465 -36.0632 -36.0632 -36.0608 -36.0608 -36.0596 -36.0596 -36.0571 -36.0571 -10.6796 -10.6796 -10.6771 -10.6771 -8.1661 -8.1661 -8.1233 -8.1233 -8.1162 -8.1162 -2.0178 -2.0178 3.7558 3.7558 5.5623 5.5623 6.2469 6.2469 8.5104 8.5104 9.6222 9.6222 10.2439 10.2439 11.2273 11.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4092 PWs) bands (ev): -69.4083 -69.4083 -69.4078 -69.4078 -36.3497 -36.3497 -36.3467 -36.3467 -36.0637 -36.0637 -36.0606 -36.0606 -36.0596 -36.0596 -36.0565 -36.0565 -10.6792 -10.6792 -10.6754 -10.6754 -8.1648 -8.1648 -8.1200 -8.1200 -8.1159 -8.1159 -1.7610 -1.7610 3.4313 3.4313 5.2476 5.2476 5.8633 5.8633 7.6198 7.6198 8.0434 8.0434 12.3866 12.3866 13.1826 13.1826 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4124 PWs) bands (ev): -69.4082 -69.4082 -69.4079 -69.4079 -36.3492 -36.3492 -36.3474 -36.3474 -36.0635 -36.0635 -36.0617 -36.0617 -36.0587 -36.0587 -36.0569 -36.0569 -10.6786 -10.6786 -10.6746 -10.6746 -8.1627 -8.1627 -8.1199 -8.1199 -8.1143 -8.1143 -1.4245 -1.4245 2.9317 2.9317 4.4338 4.4338 5.4979 5.4979 7.6366 7.6366 8.8570 8.8570 12.2055 12.2055 12.6904 12.6904 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 4139 PWs) bands (ev): -69.4081 -69.4081 -69.4081 -69.4081 -36.3484 -36.3484 -36.3483 -36.3483 -36.0623 -36.0623 -36.0622 -36.0622 -36.0582 -36.0582 -36.0581 -36.0581 -10.6780 -10.6780 -10.6755 -10.6755 -8.1616 -8.1616 -8.1213 -8.1213 -8.1145 -8.1145 -1.4039 -1.4039 3.1686 3.1686 3.6308 3.6308 5.8017 5.8017 7.9506 7.9506 11.1574 11.1574 11.6242 11.6242 11.9905 11.9906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 4125 PWs) bands (ev): -69.4082 -69.4082 -69.4079 -69.4079 -36.3492 -36.3492 -36.3474 -36.3474 -36.0623 -36.0623 -36.0605 -36.0605 -36.0599 -36.0599 -36.0581 -36.0581 -10.6789 -10.6789 -10.6762 -10.6762 -8.1635 -8.1635 -8.1247 -8.1247 -8.1133 -8.1133 -1.7150 -1.7150 2.9941 2.9941 4.8486 4.8486 6.4550 6.4550 8.5686 8.5686 9.8720 9.8720 10.3827 10.3827 11.9275 11.9275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4140 PWs) bands (ev): -69.4081 -69.4081 -69.4081 -69.4081 -36.3483 -36.3483 -36.3483 -36.3483 -36.0603 -36.0603 -36.0602 -36.0602 -36.0602 -36.0602 -36.0602 -36.0602 -10.6797 -10.6797 -10.6756 -10.6756 -8.1638 -8.1638 -8.1271 -8.1271 -8.1109 -8.1109 -1.6746 -1.6746 2.4482 2.4482 6.0382 6.0382 6.9200 6.9200 7.5770 7.5770 9.6514 9.6514 9.7485 9.7485 11.0266 11.0266 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 0.0215 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4126 PWs) bands (ev): -69.4081 -69.4081 -69.4080 -69.4080 -36.3488 -36.3488 -36.3478 -36.3478 -36.0621 -36.0621 -36.0610 -36.0610 -36.0593 -36.0593 -36.0583 -36.0583 -10.6788 -10.6788 -10.6756 -10.6756 -8.1629 -8.1629 -8.1246 -8.1246 -8.1126 -8.1126 -1.6033 -1.6033 2.7295 2.7295 4.9995 4.9995 6.1060 6.1060 8.3309 8.3309 9.8578 9.8578 10.6336 10.6336 11.5163 11.5163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4124 PWs) bands (ev): -69.4082 -69.4082 -69.4079 -69.4079 -36.3492 -36.3492 -36.3474 -36.3474 -36.0635 -36.0635 -36.0617 -36.0617 -36.0587 -36.0587 -36.0569 -36.0569 -10.6786 -10.6786 -10.6746 -10.6746 -8.1627 -8.1627 -8.1199 -8.1199 -8.1143 -8.1143 -1.4245 -1.4245 2.9317 2.9317 4.4338 4.4338 5.4979 5.4979 7.6366 7.6366 8.8570 8.8570 12.2055 12.2055 12.6904 12.6904 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 4136 PWs) bands (ev): -69.4082 -69.4082 -69.4079 -69.4079 -36.3492 -36.3492 -36.3474 -36.3474 -36.0639 -36.0639 -36.0620 -36.0620 -36.0584 -36.0584 -36.0565 -36.0565 -10.6788 -10.6788 -10.6740 -10.6740 -8.1633 -8.1633 -8.1194 -8.1194 -8.1129 -8.1129 -1.3106 -1.3106 2.6294 2.6294 4.9085 4.9085 5.5089 5.5089 7.2936 7.2936 7.4193 7.4193 13.7803 13.7803 14.4804 14.4804 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4116 PWs) bands (ev): -69.4083 -69.4083 -69.4078 -69.4078 -36.3500 -36.3500 -36.3465 -36.3465 -36.0632 -36.0632 -36.0608 -36.0608 -36.0596 -36.0596 -36.0571 -36.0571 -10.6796 -10.6796 -10.6771 -10.6771 -8.1661 -8.1661 -8.1233 -8.1233 -8.1162 -8.1162 -2.0178 -2.0178 3.7558 3.7558 5.5623 5.5623 6.2469 6.2469 8.5104 8.5104 9.6222 9.6222 10.2439 10.2439 11.2273 11.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4103 PWs) bands (ev): -69.4084 -69.4084 -69.4077 -69.4077 -36.3503 -36.3503 -36.3462 -36.3462 -36.0630 -36.0630 -36.0616 -36.0616 -36.0587 -36.0587 -36.0573 -36.0573 -10.6798 -10.6798 -10.6779 -10.6779 -8.1672 -8.1672 -8.1241 -8.1241 -8.1171 -8.1171 -2.1786 -2.1786 4.1603 4.1603 5.4575 5.4575 7.0397 7.0397 8.9627 8.9627 10.0301 10.0301 10.2344 10.2344 10.6066 10.6067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4112 PWs) bands (ev): -69.4082 -69.4082 -69.4079 -69.4079 -36.3493 -36.3493 -36.3473 -36.3473 -36.0630 -36.0630 -36.0609 -36.0609 -36.0594 -36.0594 -36.0573 -36.0573 -10.6786 -10.6786 -10.6757 -10.6757 -8.1632 -8.1632 -8.1219 -8.1219 -8.1147 -8.1147 -1.6377 -1.6377 3.2683 3.2683 4.4680 4.4680 5.6626 5.6626 9.1817 9.1817 9.3779 9.3779 9.9933 9.9933 12.5950 12.5950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 4122 PWs) bands (ev): -69.4081 -69.4081 -69.4081 -69.4081 -36.3483 -36.3483 -36.3483 -36.3483 -36.0623 -36.0623 -36.0622 -36.0622 -36.0581 -36.0581 -36.0581 -36.0581 -10.6778 -10.6778 -10.6754 -10.6754 -8.1614 -8.1614 -8.1212 -8.1212 -8.1144 -8.1144 -1.4036 -1.4036 3.0124 3.0124 3.9967 3.9967 5.3045 5.3045 9.3263 9.3263 9.4973 9.4973 11.3434 11.3434 11.4923 11.4923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 4126 PWs) bands (ev): -69.4081 -69.4081 -69.4080 -69.4080 -36.3488 -36.3488 -36.3478 -36.3478 -36.0621 -36.0621 -36.0610 -36.0610 -36.0593 -36.0593 -36.0583 -36.0583 -10.6788 -10.6788 -10.6756 -10.6756 -8.1629 -8.1629 -8.1246 -8.1246 -8.1126 -8.1126 -1.6033 -1.6033 2.7295 2.7295 4.9995 4.9995 6.1060 6.1060 8.3309 8.3309 9.8578 9.8578 10.6336 10.6336 11.5163 11.5163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4125 PWs) bands (ev): -69.4082 -69.4082 -69.4079 -69.4079 -36.3492 -36.3492 -36.3474 -36.3474 -36.0623 -36.0623 -36.0605 -36.0605 -36.0599 -36.0599 -36.0581 -36.0581 -10.6789 -10.6789 -10.6762 -10.6762 -8.1635 -8.1635 -8.1247 -8.1247 -8.1133 -8.1133 -1.7150 -1.7150 2.9941 2.9941 4.8486 4.8486 6.4550 6.4550 8.5686 8.5686 9.8720 9.8720 10.3827 10.3827 11.9275 11.9276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 4112 PWs) bands (ev): -69.4082 -69.4082 -69.4079 -69.4079 -36.3493 -36.3493 -36.3473 -36.3473 -36.0630 -36.0630 -36.0609 -36.0609 -36.0594 -36.0594 -36.0573 -36.0573 -10.6786 -10.6786 -10.6757 -10.6757 -8.1632 -8.1632 -8.1219 -8.1219 -8.1147 -8.1147 -1.6377 -1.6377 3.2683 3.2683 4.4680 4.4680 5.6626 5.6626 9.1817 9.1817 9.3779 9.3779 9.9933 9.9933 12.5950 12.5950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 4124 PWs) bands (ev): -69.4082 -69.4082 -69.4079 -69.4079 -36.3492 -36.3492 -36.3474 -36.3474 -36.0635 -36.0635 -36.0617 -36.0617 -36.0587 -36.0587 -36.0569 -36.0569 -10.6786 -10.6786 -10.6746 -10.6746 -8.1627 -8.1627 -8.1199 -8.1199 -8.1143 -8.1143 -1.4245 -1.4245 2.9317 2.9317 4.4338 4.4338 5.4979 5.4979 7.6366 7.6366 8.8570 8.8570 12.2055 12.2055 12.6904 12.6904 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 4118 PWs) bands (ev): -69.4081 -69.4081 -69.4080 -69.4080 -36.3488 -36.3488 -36.3478 -36.3478 -36.0632 -36.0632 -36.0622 -36.0622 -36.0582 -36.0582 -36.0572 -36.0572 -10.6779 -10.6779 -10.6746 -10.6746 -8.1615 -8.1615 -8.1186 -8.1186 -8.1154 -8.1154 -1.2994 -1.2994 2.9700 2.9700 4.1056 4.1056 4.8331 4.8331 8.7807 8.7807 9.0302 9.0302 11.5740 11.5740 11.9515 11.9515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 4122 PWs) bands (ev): -69.4081 -69.4081 -69.4081 -69.4081 -36.3483 -36.3483 -36.3483 -36.3483 -36.0623 -36.0623 -36.0622 -36.0622 -36.0581 -36.0581 -36.0581 -36.0581 -10.6778 -10.6778 -10.6754 -10.6754 -8.1614 -8.1614 -8.1212 -8.1212 -8.1144 -8.1144 -1.4036 -1.4036 3.0124 3.0124 3.9967 3.9967 5.3045 5.3045 9.3263 9.3263 9.4973 9.4973 11.3434 11.3434 11.4923 11.4923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 4139 PWs) bands (ev): -69.4081 -69.4081 -69.4081 -69.4081 -36.3484 -36.3484 -36.3483 -36.3483 -36.0623 -36.0623 -36.0622 -36.0622 -36.0582 -36.0582 -36.0581 -36.0581 -10.6780 -10.6780 -10.6755 -10.6755 -8.1616 -8.1616 -8.1213 -8.1213 -8.1145 -8.1145 -1.4039 -1.4039 3.1686 3.1686 3.6308 3.6308 5.8017 5.8017 7.9506 7.9506 11.1574 11.1574 11.6242 11.6242 11.9905 11.9906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 4122 PWs) bands (ev): -69.4081 -69.4081 -69.4081 -69.4081 -36.3483 -36.3483 -36.3483 -36.3483 -36.0623 -36.0623 -36.0622 -36.0622 -36.0581 -36.0581 -36.0581 -36.0581 -10.6778 -10.6778 -10.6754 -10.6754 -8.1614 -8.1614 -8.1212 -8.1212 -8.1144 -8.1144 -1.4036 -1.4036 3.0124 3.0124 3.9967 3.9967 5.3045 5.3045 9.3263 9.3263 9.4973 9.4973 11.3434 11.3434 11.4923 11.4923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5250 ev ! total energy = -388.46501505 Ry Harris-Foulkes estimate = -388.46501504 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -267.68473255 Ry hartree contribution = 138.88334969 Ry xc contribution = -67.48181062 Ry ewald contribution = -192.18176451 Ry smearing contrib. (-TS) = -0.00005704 Ry convergence has been achieved in 6 iterations Writing output data file Mg2Pb.save init_run : 0.90s CPU 0.98s WALL ( 1 calls) electrons : 19.65s CPU 20.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.76s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.56s CPU 16.88s WALL ( 7 calls) sum_band : 2.80s CPU 2.83s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 7 calls) v_h : 0.01s CPU 0.00s WALL ( 7 calls) v_xc : 0.04s CPU 0.03s WALL ( 7 calls) newd : 0.24s CPU 0.25s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 480 calls) cegterg : 16.19s CPU 16.40s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.26s WALL ( 224 calls) addusdens : 0.20s CPU 0.19s WALL ( 7 calls) Called by *egterg: h_psi : 11.50s CPU 11.68s WALL ( 1057 calls) s_psi : 0.18s CPU 0.22s WALL ( 1057 calls) g_psi : 0.02s CPU 0.02s WALL ( 801 calls) cdiaghg : 4.03s CPU 3.99s WALL ( 993 calls) cegterg:over : 0.34s CPU 0.37s WALL ( 801 calls) cegterg:upda : 0.31s CPU 0.31s WALL ( 801 calls) cegterg:last : 0.14s CPU 0.13s WALL ( 224 calls) cdiaghg:chol : 0.19s CPU 0.22s WALL ( 993 calls) cdiaghg:inve : 0.11s CPU 0.11s WALL ( 993 calls) cdiaghg:para : 0.20s CPU 0.23s WALL ( 1986 calls) Called by h_psi: h_psi:vloc : 10.87s CPU 11.04s WALL ( 1057 calls) h_psi:vnl : 0.60s CPU 0.62s WALL ( 1057 calls) add_vuspsi : 0.29s CPU 0.29s WALL ( 1057 calls) General routines calbec : 0.40s CPU 0.42s WALL ( 1281 calls) fft : 0.08s CPU 0.07s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 12.13s CPU 12.31s WALL ( 117884 calls) interpolate : 0.03s CPU 0.03s WALL ( 56 calls) Parallel routines fft_scatter : 3.88s CPU 3.94s WALL ( 118151 calls) PWSCF : 22.96s CPU 24.52s WALL This run was terminated on: 20:46:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=