Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:43:46 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 216 96 27 6830 2014 309 Max 218 97 29 6831 2028 310 Sum 7793 3457 989 245895 72663 11133 bravais-lattice index = 14 lattice parameter (alat) = 15.1896 a.u. unit-cell volume = 1667.8975 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.189617 celldm(2)= 1.000000 celldm(3)= 0.475914 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.475914 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 2.101218 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 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 0.3502030), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7004061), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0506091), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3502030), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.7004061), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0506091), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3502030), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.7004061), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0506091), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 245895 G-vectors FFT dimensions: ( 100, 100, 48) Smooth grid: 72663 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 510, 134) NL pseudopotentials 1.32 Mb ( 255, 340) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 6831) G-vector shells 0.02 Mb ( 3104) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.17 Mb ( 510, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.39 Mb ( 340, 2, 134) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 111.97809, renormalised to 112.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 74.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 6.9 total cpu time spent up to now is 30.9 secs total energy = -910.80563033 Ry Harris-Foulkes estimate = -911.42452572 Ry estimated scf accuracy < 0.80929054 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 4.5 total cpu time spent up to now is 42.0 secs total energy = -911.03877079 Ry Harris-Foulkes estimate = -911.54961152 Ry estimated scf accuracy < 1.01786953 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 2.7 total cpu time spent up to now is 49.3 secs total energy = -911.19125053 Ry Harris-Foulkes estimate = -911.20550471 Ry estimated scf accuracy < 0.03274057 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 7.1 total cpu time spent up to now is 64.1 secs total energy = -911.22394809 Ry Harris-Foulkes estimate = -911.22502006 Ry estimated scf accuracy < 0.00345281 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 3.08E-06, avg # of iterations = 8.4 total cpu time spent up to now is 74.5 secs total energy = -911.22409481 Ry Harris-Foulkes estimate = -911.22457917 Ry estimated scf accuracy < 0.00099890 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-07, avg # of iterations = 4.7 total cpu time spent up to now is 83.0 secs total energy = -911.22426409 Ry Harris-Foulkes estimate = -911.22429470 Ry estimated scf accuracy < 0.00005862 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 6.5 total cpu time spent up to now is 97.4 secs total energy = -911.22429773 Ry Harris-Foulkes estimate = -911.22433378 Ry estimated scf accuracy < 0.00007944 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 2.8 total cpu time spent up to now is 105.0 secs total energy = -911.22430817 Ry Harris-Foulkes estimate = -911.22430933 Ry estimated scf accuracy < 0.00000244 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 5.0 total cpu time spent up to now is 116.6 secs total energy = -911.22431117 Ry Harris-Foulkes estimate = -911.22431156 Ry estimated scf accuracy < 0.00000081 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-10, avg # of iterations = 2.9 total cpu time spent up to now is 123.9 secs total energy = -911.22431132 Ry Harris-Foulkes estimate = -911.22431132 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 5.4 total cpu time spent up to now is 136.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9083 PWs) bands (ev): -30.3202 -30.3202 -30.3158 -30.3158 -30.3156 -30.3156 -30.3155 -30.3155 -11.6088 -11.6088 -11.6071 -11.6071 -11.6041 -11.6041 -11.5802 -11.5802 -11.2595 -11.2595 -11.2569 -11.2569 -11.2537 -11.2537 -11.2197 -11.2197 -11.1934 -11.1934 -11.1899 -11.1899 -11.1868 -11.1868 -11.1808 -11.1808 -7.2503 -7.2503 -7.2482 -7.2482 -7.2045 -7.2045 -7.2019 -7.2019 -4.7146 -4.7146 -4.7111 -4.7111 -4.6560 -4.6560 -4.6551 -4.6551 -4.6483 -4.6483 -4.6437 -4.6437 1.3900 1.3900 1.9781 1.9781 4.7589 4.7589 4.9991 4.9991 5.1202 5.1202 5.1361 5.1361 5.1421 5.1421 5.2947 5.2947 5.3265 5.3265 5.3373 5.3373 5.8043 5.8043 5.9517 5.9517 6.1423 6.1423 6.2319 6.2319 6.3535 6.3535 6.6735 6.6735 6.8451 6.8451 6.8960 6.8960 6.9032 6.9032 6.9412 6.9412 6.9479 6.9479 7.0797 7.0797 7.0977 7.0977 7.3998 7.3998 7.4418 7.4418 7.7552 7.7552 8.8861 8.8861 9.2239 9.2239 10.2105 10.2105 12.2699 12.2699 12.3467 12.3468 12.8086 12.8086 13.0126 13.0126 13.0289 13.0289 13.0596 13.0596 13.2461 13.2461 13.3609 13.3609 13.3799 13.3799 13.3892 13.3894 13.6351 13.6351 14.0930 14.0930 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3502 ( 9060 PWs) bands (ev): -30.3183 -30.3183 -30.3143 -30.3143 -30.3140 -30.3140 -30.3139 -30.3139 -11.6114 -11.6114 -11.6107 -11.6107 -11.6092 -11.6092 -11.5871 -11.5871 -11.2555 -11.2555 -11.2551 -11.2551 -11.2533 -11.2533 -11.2266 -11.2266 -11.2116 -11.2116 -11.2075 -11.2075 -11.2000 -11.2000 -11.1967 -11.1967 -7.2442 -7.2442 -7.2431 -7.2431 -7.2052 -7.2052 -7.2032 -7.2032 -4.6984 -4.6984 -4.6958 -4.6958 -4.6653 -4.6653 -4.6642 -4.6642 -4.6470 -4.6470 -4.6432 -4.6432 1.6180 1.6180 2.1480 2.1480 4.8668 4.8668 4.9754 4.9754 5.1360 5.1360 5.1670 5.1670 5.2894 5.2894 5.3191 5.3191 5.3557 5.3557 5.4269 5.4269 5.9161 5.9161 6.0660 6.0660 6.2400 6.2400 6.3088 6.3088 6.4773 6.4773 6.6524 6.6524 6.8456 6.8456 6.8492 6.8492 6.8895 6.8895 6.9448 6.9448 6.9944 6.9944 7.1604 7.1604 7.2186 7.2186 7.3946 7.3946 7.4727 7.4727 7.7757 7.7757 8.9593 8.9593 9.3710 9.3710 10.5944 10.5944 10.9840 10.9840 11.5879 11.5879 12.5372 12.5372 12.6000 12.6000 12.6156 12.6156 12.8815 12.8815 12.9523 12.9523 13.2664 13.2664 13.4561 13.4562 13.6262 13.6262 13.6443 13.6443 13.8619 13.8619 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7004 ( 9104 PWs) bands (ev): -30.3146 -30.3146 -30.3111 -30.3111 -30.3107 -30.3107 -30.3106 -30.3106 -11.6218 -11.6218 -11.6209 -11.6209 -11.6190 -11.6190 -11.6048 -11.6048 -11.2613 -11.2613 -11.2598 -11.2598 -11.2548 -11.2548 -11.2538 -11.2538 -11.2363 -11.2363 -11.2328 -11.2328 -11.2261 -11.2261 -11.2000 -11.2000 -7.2344 -7.2344 -7.2320 -7.2320 -7.2081 -7.2081 -7.2044 -7.2044 -4.6862 -4.6862 -4.6808 -4.6808 -4.6657 -4.6657 -4.6638 -4.6638 -4.6451 -4.6451 -4.6402 -4.6402 2.1767 2.1767 2.5632 2.5632 4.9351 4.9351 5.0095 5.0095 5.0995 5.0995 5.2249 5.2249 5.2439 5.2439 5.3930 5.3930 5.4748 5.4748 5.5432 5.5432 6.1069 6.1069 6.3498 6.3498 6.4514 6.4514 6.5356 6.5356 6.6559 6.6559 6.7658 6.7658 6.8972 6.8972 6.9145 6.9145 7.1391 7.1391 7.1486 7.1486 7.1575 7.1575 7.3041 7.3041 7.3666 7.3666 7.5894 7.5894 7.6331 7.6331 7.8611 7.8611 8.6870 8.6870 9.3403 9.3403 9.7890 9.7890 9.8425 9.8425 11.3993 11.3993 11.4876 11.4876 11.6614 11.6614 11.9115 11.9115 11.9451 11.9451 12.5883 12.5883 13.1561 13.1561 13.4612 13.4612 13.6082 13.6083 13.8413 13.8413 13.9126 13.9126 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-1.0506 ( 9088 PWs) bands (ev): -30.3128 -30.3128 -30.3095 -30.3095 -30.3090 -30.3090 -30.3090 -30.3090 -11.6293 -11.6293 -11.6271 -11.6271 -11.6247 -11.6247 -11.6154 -11.6154 -11.2709 -11.2709 -11.2708 -11.2708 -11.2686 -11.2686 -11.2663 -11.2663 -11.2366 -11.2366 -11.2351 -11.2351 -11.2295 -11.2295 -11.1989 -11.1989 -7.2302 -7.2302 -7.2264 -7.2264 -7.2098 -7.2098 -7.2047 -7.2047 -4.6967 -4.6967 -4.6890 -4.6890 -4.6493 -4.6493 -4.6471 -4.6471 -4.6446 -4.6446 -4.6382 -4.6382 2.5426 2.5426 2.8297 2.8297 4.9234 4.9234 5.0434 5.0434 5.0702 5.0702 5.2084 5.2084 5.2431 5.2431 5.3851 5.3851 5.4695 5.4695 5.6287 5.6287 6.1341 6.1341 6.4248 6.4248 6.4691 6.4691 6.5049 6.5049 6.6851 6.6851 6.8036 6.8036 6.9363 6.9363 7.1629 7.1629 7.2986 7.2986 7.3476 7.3476 7.3578 7.3578 7.3846 7.3846 7.6467 7.6467 7.6636 7.6636 7.9472 7.9472 8.0233 8.0233 8.3202 8.3202 8.9696 8.9696 9.5449 9.5449 10.0799 10.0799 10.7105 10.7105 10.7543 10.7543 10.8228 10.8228 10.8701 10.8701 12.1940 12.1940 12.4048 12.4048 13.3084 13.3084 13.4670 13.4670 13.5340 13.5340 13.6278 13.6278 13.9378 13.9380 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.8868 0.8868 0.0485 0.0485 0.0016 0.0016 0.0000 0.0000 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 0.3333-0.0000 ( 9053 PWs) bands (ev): -30.3193 -30.3193 -30.3174 -30.3174 -30.3153 -30.3153 -30.3151 -30.3151 -11.6099 -11.6099 -11.6075 -11.6075 -11.5970 -11.5970 -11.5853 -11.5853 -11.2613 -11.2613 -11.2581 -11.2581 -11.2425 -11.2425 -11.2259 -11.2259 -11.1936 -11.1936 -11.1924 -11.1924 -11.1850 -11.1850 -11.1823 -11.1823 -7.2498 -7.2498 -7.2487 -7.2487 -7.2039 -7.2039 -7.2026 -7.2026 -4.7137 -4.7137 -4.7120 -4.7120 -4.6554 -4.6554 -4.6550 -4.6550 -4.6476 -4.6476 -4.6452 -4.6452 1.5474 1.5474 1.8481 1.8481 4.6593 4.6593 4.7912 4.7912 5.1558 5.1558 5.1859 5.1859 5.1949 5.1949 5.2567 5.2567 5.3337 5.3337 5.3682 5.3682 5.5514 5.5514 5.8266 5.8266 6.1738 6.1738 6.3577 6.3577 6.4722 6.4722 6.6634 6.6634 6.7091 6.7091 6.7489 6.7489 6.8871 6.8871 6.9513 6.9513 7.0179 7.0179 7.0683 7.0683 7.3618 7.3618 7.4271 7.4271 7.6565 7.6565 8.0105 8.0105 8.6583 8.6583 9.9139 9.9139 10.6170 10.6170 11.1286 11.1286 11.9962 11.9962 12.3819 12.3819 12.9172 12.9172 12.9306 12.9306 13.1573 13.1573 13.2748 13.2748 13.3160 13.3160 13.6677 13.6677 13.7227 13.7227 13.8709 13.8709 14.0943 14.0943 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3502 ( 9077 PWs) bands (ev): -30.3175 -30.3175 -30.3157 -30.3157 -30.3137 -30.3137 -30.3135 -30.3135 -11.6135 -11.6135 -11.6112 -11.6112 -11.6018 -11.6018 -11.5916 -11.5916 -11.2589 -11.2589 -11.2559 -11.2559 -11.2419 -11.2419 -11.2290 -11.2290 -11.2130 -11.2130 -11.2098 -11.2098 -11.2008 -11.2008 -11.1977 -11.1977 -7.2439 -7.2439 -7.2434 -7.2434 -7.2048 -7.2048 -7.2036 -7.2036 -4.6977 -4.6977 -4.6964 -4.6964 -4.6651 -4.6651 -4.6643 -4.6643 -4.6461 -4.6461 -4.6442 -4.6442 1.7591 1.7591 2.0292 2.0292 4.7719 4.7719 4.8531 4.8531 5.1599 5.1599 5.2241 5.2241 5.3051 5.3051 5.3469 5.3469 5.3725 5.3725 5.4100 5.4100 5.6543 5.6543 5.8909 5.8909 6.3044 6.3044 6.4355 6.4355 6.5440 6.5440 6.6672 6.6672 6.7018 6.7018 6.8203 6.8203 6.9139 6.9139 6.9647 6.9647 7.0244 7.0244 7.0542 7.0542 7.3523 7.3523 7.4437 7.4437 7.6601 7.6601 8.0181 8.0181 8.9408 8.9408 10.0151 10.0151 10.7404 10.7404 11.1515 11.1515 11.2941 11.2941 11.4058 11.4058 12.2941 12.2941 12.5089 12.5089 12.7532 12.7532 13.1491 13.1491 13.2927 13.2927 13.3484 13.3484 13.7855 13.7855 13.8453 13.8453 13.9117 13.9117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9559 0.9559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.7004 ( 9086 PWs) bands (ev): -30.3139 -30.3139 -30.3123 -30.3123 -30.3105 -30.3105 -30.3103 -30.3103 -11.6232 -11.6232 -11.6213 -11.6213 -11.6139 -11.6139 -11.6074 -11.6074 -11.2621 -11.2621 -11.2604 -11.2604 -11.2526 -11.2526 -11.2486 -11.2486 -11.2399 -11.2399 -11.2368 -11.2368 -11.2188 -11.2188 -11.2062 -11.2062 -7.2338 -7.2338 -7.2326 -7.2326 -7.2072 -7.2072 -7.2052 -7.2052 -4.6849 -4.6849 -4.6821 -4.6821 -4.6652 -4.6652 -4.6643 -4.6643 -4.6439 -4.6439 -4.6414 -4.6414 2.2763 2.2763 2.4714 2.4714 4.9005 4.9005 4.9269 4.9269 5.1389 5.1389 5.2125 5.2125 5.3103 5.3103 5.4020 5.4020 5.4590 5.4590 5.5258 5.5258 6.0784 6.0784 6.1565 6.1565 6.4449 6.4449 6.4807 6.4807 6.6766 6.6766 6.8061 6.8061 6.9209 6.9209 6.9572 6.9572 7.0291 7.0291 7.1361 7.1361 7.1724 7.1724 7.2948 7.2948 7.3698 7.3698 7.5274 7.5274 7.8006 7.8006 8.0827 8.0827 8.9509 8.9509 9.4208 9.4208 9.7866 9.7866 10.3037 10.3037 11.1412 11.1412 11.2909 11.2909 11.5696 11.5696 11.7010 11.7010 12.1118 12.1118 12.3636 12.3636 12.6840 12.6840 12.8662 12.8662 13.7686 13.7686 13.9223 13.9224 13.9588 13.9589 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3333-1.0506 ( 9090 PWs) bands (ev): -30.3121 -30.3121 -30.3106 -30.3106 -30.3089 -30.3089 -30.3087 -30.3087 -11.6294 -11.6294 -11.6280 -11.6280 -11.6214 -11.6214 -11.6170 -11.6170 -11.2722 -11.2722 -11.2709 -11.2709 -11.2666 -11.2666 -11.2641 -11.2641 -11.2401 -11.2401 -11.2382 -11.2382 -11.2197 -11.2197 -11.2054 -11.2054 -7.2292 -7.2292 -7.2273 -7.2273 -7.2085 -7.2085 -7.2060 -7.2060 -4.6947 -4.6947 -4.6909 -4.6909 -4.6488 -4.6488 -4.6477 -4.6477 -4.6430 -4.6430 -4.6398 -4.6398 2.6123 2.6123 2.7561 2.7561 4.9166 4.9166 4.9777 4.9777 5.1065 5.1065 5.2036 5.2036 5.2890 5.2890 5.3968 5.3968 5.4523 5.4523 5.5581 5.5581 6.2021 6.2021 6.2970 6.2970 6.4420 6.4420 6.4896 6.4896 6.6663 6.6663 6.7553 6.7553 6.9444 6.9444 7.0815 7.0815 7.2791 7.2791 7.3196 7.3196 7.4484 7.4484 7.5349 7.5349 7.6612 7.6612 7.8075 7.8075 7.9507 7.9507 8.2412 8.2412 8.3291 8.3291 8.7256 8.7256 9.8959 9.8959 10.2114 10.2114 10.3791 10.3791 10.6087 10.6087 11.0877 11.0877 11.2336 11.2336 11.9136 11.9136 12.2725 12.2725 12.7116 12.7116 13.0503 13.0503 13.5760 13.5760 13.6349 13.6349 13.8978 13.8978 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.3333-0.0000 ( 9056 PWs) bands (ev): -30.3187 -30.3187 -30.3176 -30.3176 -30.3156 -30.3156 -30.3152 -30.3152 -11.6079 -11.6079 -11.6046 -11.6046 -11.5971 -11.5971 -11.5896 -11.5896 -11.2587 -11.2587 -11.2542 -11.2542 -11.2425 -11.2425 -11.2319 -11.2319 -11.1934 -11.1934 -11.1929 -11.1929 -11.1847 -11.1847 -11.1834 -11.1834 -7.2495 -7.2495 -7.2490 -7.2490 -7.2036 -7.2036 -7.2029 -7.2029 -4.7133 -4.7133 -4.7124 -4.7124 -4.6552 -4.6552 -4.6550 -4.6550 -4.6471 -4.6471 -4.6459 -4.6459 1.6568 1.6568 1.8138 1.8138 4.5211 4.5211 4.6089 4.6089 5.1554 5.1554 5.1863 5.1863 5.2144 5.2144 5.2435 5.2435 5.3445 5.3445 5.3568 5.3568 5.4203 5.4203 5.5726 5.5726 6.3649 6.3649 6.3989 6.3989 6.5455 6.5455 6.6550 6.6550 6.7099 6.7099 6.7903 6.7903 6.8084 6.8084 6.8497 6.8497 7.1379 7.1379 7.2108 7.2108 7.2757 7.2757 7.3296 7.3296 8.1731 8.1731 8.3336 8.3336 9.3735 9.3735 9.5534 9.5534 10.3997 10.3997 10.7213 10.7213 11.8672 11.8672 12.1671 12.1671 12.6921 12.6921 12.7550 12.7550 13.0103 13.0103 13.2224 13.2224 13.5477 13.5477 13.7023 13.7023 13.7960 13.7960 13.9293 13.9294 14.1552 14.1552 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3502 ( 9064 PWs) bands (ev): -30.3170 -30.3170 -30.3159 -30.3159 -30.3139 -30.3139 -30.3136 -30.3136 -11.6118 -11.6118 -11.6091 -11.6091 -11.6015 -11.6015 -11.5952 -11.5952 -11.2562 -11.2562 -11.2518 -11.2518 -11.2424 -11.2424 -11.2334 -11.2334 -11.2133 -11.2133 -11.2116 -11.2116 -11.2003 -11.2003 -11.1984 -11.1984 -7.2438 -7.2438 -7.2435 -7.2435 -7.2045 -7.2045 -7.2039 -7.2039 -4.6974 -4.6974 -4.6968 -4.6968 -4.6649 -4.6649 -4.6644 -4.6644 -4.6457 -4.6457 -4.6447 -4.6447 1.8552 1.8552 1.9952 1.9952 4.6551 4.6551 4.7175 4.7175 5.1819 5.1819 5.2231 5.2231 5.3303 5.3303 5.3584 5.3584 5.3824 5.3824 5.4194 5.4194 5.4747 5.4747 5.6414 5.6414 6.4441 6.4441 6.4757 6.4757 6.5972 6.5972 6.6757 6.6757 6.7099 6.7099 6.8040 6.8040 6.8573 6.8573 6.8743 6.8743 7.0977 7.0977 7.1982 7.1982 7.2754 7.2754 7.3246 7.3246 8.2292 8.2292 8.3804 8.3804 9.4884 9.4884 9.7468 9.7468 10.4587 10.4587 10.7802 10.7802 11.2488 11.2488 11.4507 11.4507 12.0189 12.0189 12.3858 12.3858 12.6908 12.6908 12.8407 12.8407 13.1861 13.1861 13.4426 13.4426 13.8056 13.8056 14.0183 14.0183 14.0749 14.0755 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5379 0.5379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.7004 ( 9072 PWs) bands (ev): -30.3134 -30.3134 -30.3126 -30.3126 -30.3107 -30.3107 -30.3104 -30.3104 -11.6222 -11.6222 -11.6203 -11.6203 -11.6133 -11.6133 -11.6095 -11.6095 -11.2595 -11.2595 -11.2583 -11.2583 -11.2513 -11.2513 -11.2490 -11.2490 -11.2418 -11.2418 -11.2400 -11.2400 -11.2162 -11.2162 -11.2098 -11.2098 -7.2335 -7.2335 -7.2329 -7.2329 -7.2067 -7.2067 -7.2057 -7.2057 -4.6842 -4.6842 -4.6828 -4.6828 -4.6650 -4.6650 -4.6645 -4.6645 -4.6432 -4.6432 -4.6419 -4.6419 2.3399 2.3399 2.4395 2.4395 4.8377 4.8377 4.8470 4.8470 5.1732 5.1732 5.2197 5.2197 5.3431 5.3431 5.3992 5.3992 5.4599 5.4599 5.5100 5.5100 5.9539 5.9539 6.0048 6.0048 6.4826 6.4826 6.5596 6.5596 6.6562 6.6562 6.7288 6.7288 6.8707 6.8707 6.9523 6.9523 7.0714 7.0714 7.1389 7.1389 7.1940 7.1940 7.2519 7.2519 7.3054 7.3054 7.3414 7.3414 8.4493 8.4493 8.6255 8.6255 9.1110 9.1110 9.4453 9.4453 9.9169 9.9169 10.2646 10.2646 10.8064 10.8064 10.9091 10.9091 11.1378 11.1378 11.2236 11.2236 12.3910 12.3910 12.4728 12.4728 12.7050 12.7050 12.9640 12.9640 13.6073 13.6073 13.8944 13.8944 13.9864 13.9865 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1452 0.1452 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 0.0000 0.0000 k = 0.3333 0.3333-1.0506 ( 9084 PWs) bands (ev): -30.3117 -30.3117 -30.3109 -30.3109 -30.3090 -30.3090 -30.3088 -30.3088 -11.6286 -11.6286 -11.6274 -11.6274 -11.6208 -11.6208 -11.6184 -11.6184 -11.2706 -11.2706 -11.2696 -11.2696 -11.2664 -11.2664 -11.2647 -11.2647 -11.2410 -11.2410 -11.2395 -11.2395 -11.2167 -11.2167 -11.2094 -11.2094 -7.2288 -7.2288 -7.2278 -7.2278 -7.2078 -7.2078 -7.2065 -7.2065 -4.6938 -4.6938 -4.6919 -4.6919 -4.6487 -4.6487 -4.6481 -4.6481 -4.6419 -4.6419 -4.6403 -4.6403 2.6542 2.6542 2.7268 2.7268 4.8867 4.8867 4.9111 4.9111 5.1504 5.1504 5.1985 5.1985 5.3246 5.3246 5.3905 5.3905 5.4634 5.4634 5.5161 5.5161 6.1366 6.1366 6.1604 6.1604 6.4825 6.4825 6.5256 6.5256 6.6551 6.6551 6.7041 6.7041 6.9643 6.9643 7.0585 7.0585 7.2534 7.2534 7.2551 7.2551 7.4515 7.4515 7.4886 7.4886 7.6206 7.6206 7.6722 7.6722 8.2380 8.2380 8.6273 8.6273 8.8587 8.8587 9.1113 9.1113 9.7725 9.7725 9.8035 9.8035 10.1629 10.1629 10.5756 10.5756 11.1239 11.1239 11.1710 11.1710 11.4561 11.4561 11.5513 11.5513 12.8986 12.8986 13.3183 13.3183 13.6434 13.6434 13.8866 13.8866 13.8927 13.8930 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 10.7823 ev ! total energy = -911.22431135 Ry Harris-Foulkes estimate = -911.22431135 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.27947586 Ry hartree contribution = 160.73347306 Ry xc contribution = -240.36796976 Ry ewald contribution = -659.30992667 Ry smearing contrib. (-TS) = -0.00041212 Ry convergence has been achieved in 11 iterations Writing output data file Ca2PbAu2.save init_run : 3.31s CPU 3.56s WALL ( 1 calls) electrons : 123.76s CPU 129.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.32s WALL ( 1 calls) potinit : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 107.30s CPU 109.11s WALL ( 12 calls) sum_band : 12.96s CPU 14.99s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.16s CPU 0.16s WALL ( 12 calls) newd : 3.41s CPU 5.55s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.25s WALL ( 300 calls) cegterg : 102.92s CPU 104.59s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.79s WALL ( 144 calls) addusdens : 2.65s CPU 4.59s WALL ( 12 calls) Called by *egterg: h_psi : 46.90s CPU 47.39s WALL ( 944 calls) s_psi : 6.29s CPU 6.30s WALL ( 944 calls) g_psi : 0.12s CPU 0.13s WALL ( 788 calls) cdiaghg : 37.46s CPU 38.03s WALL ( 920 calls) cegterg:over : 5.38s CPU 5.39s WALL ( 788 calls) cegterg:upda : 4.88s CPU 4.86s WALL ( 788 calls) cegterg:last : 1.52s CPU 1.54s WALL ( 151 calls) cdiaghg:chol : 2.37s CPU 2.45s WALL ( 920 calls) cdiaghg:inve : 1.85s CPU 1.89s WALL ( 920 calls) cdiaghg:para : 3.43s CPU 3.49s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 34.73s CPU 35.12s WALL ( 944 calls) h_psi:vnl : 11.98s CPU 12.08s WALL ( 944 calls) add_vuspsi : 6.48s CPU 6.58s WALL ( 944 calls) General routines calbec : 7.25s CPU 7.25s WALL ( 1088 calls) fft : 0.40s CPU 0.42s WALL ( 366 calls) ffts : 0.04s CPU 0.02s WALL ( 96 calls) fftw : 36.14s CPU 36.64s WALL ( 284696 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 14.18s CPU 14.29s WALL ( 285158 calls) PWSCF : 2m11.99s CPU 2m19.94s WALL This run was terminated on: 19:46: 6 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=