Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:25:30 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 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 111 84 23 4669 3048 439 Max 113 85 24 4672 3067 443 Sum 4021 3037 835 168111 110011 15863 bravais-lattice index = 14 lattice parameter (alat) = 11.7012 a.u. unit-cell volume = 1138.2895 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 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)= 11.701183 celldm(2)= 1.000000 celldm(3)= 0.820413 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.820413 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.218898 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Au 11.00 196.96660 Au( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2437795), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4875591), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2437795), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4875591), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2437795), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4875591), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2437795), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4875591), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2437795), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4875591), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2437795), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4875591), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2437795), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4875591), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 168111 G-vectors FFT dimensions: ( 80, 80, 64) Smooth grid: 110011 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 776, 64) NL pseudopotentials 1.37 Mb ( 388, 232) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4670) G-vector shells 0.02 Mb ( 2140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 776, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.45 Mb ( 232, 2, 64) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 53.96142, renormalised to 54.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 105.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -336.56836341 Ry Harris-Foulkes estimate = -336.91732050 Ry estimated scf accuracy < 0.45818888 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-04, avg # of iterations = 3.5 total cpu time spent up to now is 27.5 secs total energy = -336.65924290 Ry Harris-Foulkes estimate = -336.96296565 Ry estimated scf accuracy < 0.60631416 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-04, avg # of iterations = 2.2 total cpu time spent up to now is 34.4 secs total energy = -336.78584877 Ry Harris-Foulkes estimate = -336.78733049 Ry estimated scf accuracy < 0.00362746 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-06, avg # of iterations = 7.8 total cpu time spent up to now is 45.9 secs total energy = -336.79028065 Ry Harris-Foulkes estimate = -336.79080303 Ry estimated scf accuracy < 0.00127264 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 3.4 total cpu time spent up to now is 52.9 secs total energy = -336.79044691 Ry Harris-Foulkes estimate = -336.79047475 Ry estimated scf accuracy < 0.00007904 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 4.0 total cpu time spent up to now is 61.7 secs total energy = -336.79048319 Ry Harris-Foulkes estimate = -336.79048478 Ry estimated scf accuracy < 0.00000501 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-09, avg # of iterations = 2.6 total cpu time spent up to now is 69.0 secs total energy = -336.79048442 Ry Harris-Foulkes estimate = -336.79048470 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 3.3 total cpu time spent up to now is 76.4 secs total energy = -336.79048458 Ry Harris-Foulkes estimate = -336.79048458 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 4.0 total cpu time spent up to now is 86.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13719 PWs) bands (ev): -13.0823 -13.0823 -7.0460 -7.0460 -5.7507 -5.7507 -1.8717 -1.8717 -0.4960 -0.4960 -0.4024 -0.4024 0.1633 0.1633 0.3307 0.3307 0.6989 0.6989 2.1711 2.1711 2.2697 2.2697 2.3931 2.3931 2.6677 2.6677 3.2707 3.2707 3.5940 3.5940 3.9038 3.9038 4.0346 4.0346 4.1569 4.1569 4.1587 4.1587 4.1715 4.1715 4.3015 4.3015 4.4981 4.4981 4.7042 4.7042 5.0826 5.0826 5.3237 5.3237 6.5172 6.5172 6.5969 6.5969 8.7537 8.7537 10.0576 10.0576 10.0942 10.0942 10.3700 10.3700 11.2229 11.2241 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 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 0.2438 ( 13791 PWs) bands (ev): -13.0788 -13.0788 -7.0142 -7.0142 -5.7867 -5.7867 -1.8953 -1.8953 -0.5388 -0.5388 -0.4979 -0.4979 0.2656 0.2656 0.4029 0.4029 0.7473 0.7473 2.2242 2.2242 2.3220 2.3220 2.4085 2.4085 2.7225 2.7225 3.3152 3.3152 3.5608 3.5608 3.8281 3.8281 3.8567 3.8567 3.9508 3.9508 4.1694 4.1694 4.1868 4.1868 4.2854 4.2854 4.4836 4.4836 4.7207 4.7207 4.9409 4.9409 5.3297 5.3297 6.6643 6.6643 6.7106 6.7106 8.9299 8.9299 9.4779 9.4779 9.7458 9.7458 10.8632 10.8636 11.0060 11.0104 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 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 0.4876 ( 13756 PWs) bands (ev): -13.0731 -13.0731 -6.9587 -6.9587 -5.8485 -5.8485 -1.9353 -1.9353 -0.6295 -0.6295 -0.5931 -0.5931 0.4243 0.4243 0.5020 0.5020 0.8172 0.8172 2.2390 2.2390 2.4420 2.4420 2.6320 2.6320 2.8051 2.8051 3.3985 3.3985 3.4544 3.4544 3.6022 3.6022 3.6185 3.6185 3.7359 3.7359 4.1503 4.1503 4.1907 4.1907 4.2189 4.2189 4.3226 4.3226 4.7357 4.7357 4.7778 4.7778 5.3413 5.3413 6.9128 6.9128 6.9239 6.9239 8.7328 8.7328 8.9512 8.9512 9.8593 9.8593 10.7473 10.7473 10.7907 10.7907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 13791 PWs) bands (ev): -13.0807 -13.0807 -6.9611 -6.9611 -5.8832 -5.8832 -1.8873 -1.8873 -0.5621 -0.5621 -0.4546 -0.4546 0.3533 0.3533 0.5469 0.5469 0.9157 0.9157 2.1365 2.1365 2.3021 2.3021 2.3933 2.3933 2.7113 2.7113 3.1105 3.1105 3.3152 3.3152 3.5091 3.5091 3.7932 3.7932 3.9678 3.9678 4.1050 4.1050 4.2010 4.2010 4.5743 4.5743 4.6944 4.6944 4.9253 4.9253 5.2602 5.2602 5.3804 5.3804 6.0874 6.0874 6.4308 6.4308 9.0575 9.0575 9.7785 9.7785 10.2030 10.2030 10.5171 10.5171 11.2991 11.2992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2438 ( 13773 PWs) bands (ev): -13.0775 -13.0775 -6.9309 -6.9309 -5.9092 -5.9092 -1.9060 -1.9060 -0.5850 -0.5850 -0.5167 -0.5167 0.4169 0.4169 0.5831 0.5831 0.9324 0.9324 2.1483 2.1483 2.3510 2.3510 2.4202 2.4202 2.7274 2.7274 3.0759 3.0759 3.2984 3.2984 3.4756 3.4756 3.6995 3.6995 4.0248 4.0248 4.0996 4.0996 4.2062 4.2062 4.5325 4.5325 4.6092 4.6092 4.9121 4.9121 5.1361 5.1361 5.2607 5.2607 6.3104 6.3104 6.4533 6.4533 8.9784 8.9784 9.7621 9.7621 10.4146 10.4146 10.6447 10.6447 10.9552 10.9552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4876 ( 13738 PWs) bands (ev): -13.0721 -13.0721 -6.8760 -6.8760 -5.9595 -5.9595 -1.9308 -1.9308 -0.6291 -0.6291 -0.5415 -0.5415 0.4581 0.4581 0.5982 0.5982 0.9300 0.9300 2.1513 2.1513 2.4195 2.4195 2.5316 2.5316 2.7796 2.7796 3.0796 3.0796 3.2647 3.2647 3.4612 3.4612 3.6301 3.6301 3.9561 3.9561 4.1500 4.1500 4.1903 4.1903 4.3906 4.3906 4.5582 4.5582 4.8168 4.8168 4.9140 4.9140 5.1810 5.1810 6.5047 6.5047 6.5949 6.5949 8.9435 8.9435 9.7049 9.7049 10.3845 10.3845 10.6036 10.6036 10.7225 10.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 13759 PWs) bands (ev): -13.0783 -13.0783 -6.7526 -6.7526 -6.1688 -6.1688 -1.8994 -1.8994 -0.6117 -0.6117 -0.4802 -0.4802 0.6493 0.6493 0.9766 0.9766 1.3111 1.3111 1.8040 1.8040 2.2432 2.2432 2.3498 2.3498 2.5567 2.5567 2.7774 2.7774 3.2667 3.2667 3.4355 3.4355 3.6772 3.6772 3.9337 3.9337 4.0450 4.0450 4.2372 4.2372 4.4966 4.4966 4.6355 4.6355 4.8664 4.8664 5.3684 5.3684 5.5516 5.5516 5.9927 5.9927 6.2795 6.2795 8.7757 8.7757 9.7704 9.7704 10.3223 10.3223 10.8787 10.8788 11.3523 11.3523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2438 ( 13747 PWs) bands (ev): -13.0753 -13.0753 -6.7285 -6.7285 -6.1750 -6.1750 -1.9151 -1.9151 -0.6136 -0.6136 -0.5359 -0.5359 0.6734 0.6734 0.9897 0.9897 1.2644 1.2644 1.7915 1.7915 2.2787 2.2787 2.3529 2.3529 2.5554 2.5554 2.7804 2.7804 3.2694 3.2694 3.4187 3.4187 3.6124 3.6124 3.9822 3.9822 4.0628 4.0628 4.2705 4.2705 4.4376 4.4376 4.6526 4.6526 4.7913 4.7913 5.3183 5.3183 5.4801 5.4801 5.9854 5.9854 6.2803 6.2803 9.0082 9.0082 10.2135 10.2135 10.5190 10.5190 10.5534 10.5534 11.2741 11.2743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4876 ( 13756 PWs) bands (ev): -13.0705 -13.0705 -6.6788 -6.6788 -6.1991 -6.1991 -1.9313 -1.9313 -0.6269 -0.6269 -0.5268 -0.5268 0.6068 0.6068 0.9015 0.9015 1.1732 1.1732 1.7998 1.7998 2.3626 2.3626 2.3780 2.3780 2.5448 2.5448 2.8144 2.8144 3.3054 3.3054 3.4732 3.4732 3.5585 3.5585 4.0293 4.0293 4.1142 4.1142 4.2921 4.2921 4.3758 4.3758 4.5423 4.5423 4.7754 4.7754 5.1616 5.1616 5.3256 5.3256 6.0794 6.0794 6.3365 6.3365 9.3646 9.3646 10.1700 10.1700 10.3395 10.3395 10.7852 10.7852 11.4452 11.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 13767 PWs) bands (ev): -13.0787 -13.0787 -6.8040 -6.8040 -6.1038 -6.1038 -1.8942 -1.8942 -0.5820 -0.5820 -0.4772 -0.4772 0.5136 0.5136 0.9026 0.9026 1.2109 1.2109 1.9265 1.9265 2.2183 2.2183 2.4392 2.4392 2.6038 2.6038 2.8226 2.8226 3.2360 3.2360 3.4161 3.4161 3.7256 3.7256 3.9435 3.9435 4.0636 4.0636 4.1800 4.1800 4.5129 4.5129 4.6781 4.6781 5.0467 5.0467 5.4024 5.4024 5.5276 5.5276 5.8592 5.8592 6.1373 6.1373 9.3401 9.3401 9.5006 9.5006 10.1295 10.1295 11.0204 11.0204 11.0536 11.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2438 ( 13758 PWs) bands (ev): -13.0757 -13.0757 -6.7761 -6.7761 -6.1176 -6.1176 -1.9063 -1.9063 -0.5678 -0.5678 -0.5269 -0.5269 0.5429 0.5429 0.8525 0.8525 1.1717 1.1717 1.9338 1.9338 2.2291 2.2291 2.4576 2.4576 2.6041 2.6041 2.8192 2.8192 3.2423 3.2423 3.4804 3.4804 3.6828 3.6828 3.9403 3.9403 4.0974 4.0974 4.1957 4.1957 4.5120 4.5120 4.6589 4.6589 4.9397 4.9397 5.2824 5.2824 5.3630 5.3630 5.9943 5.9943 6.2050 6.2050 9.4249 9.4249 9.8975 9.8975 10.3416 10.3416 10.5477 10.5477 11.0065 11.0065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4876 ( 13747 PWs) bands (ev): -13.0708 -13.0708 -6.7272 -6.7272 -6.1436 -6.1436 -1.9285 -1.9285 -0.6190 -0.6190 -0.5197 -0.5197 0.5753 0.5753 0.7818 0.7818 1.1060 1.1060 1.9466 1.9466 2.2520 2.2520 2.4938 2.4938 2.6229 2.6229 2.8314 2.8314 3.2726 3.2726 3.5228 3.5228 3.5978 3.5978 3.9060 3.9060 4.1665 4.1665 4.2222 4.2222 4.4938 4.4938 4.5723 4.5723 4.8103 4.8103 5.1179 5.1179 5.2729 5.2729 6.1392 6.1392 6.2792 6.2792 9.5408 9.5408 9.8552 9.8552 10.5781 10.5782 10.7264 10.7265 11.0517 11.0517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 13732 PWs) bands (ev): -13.0775 -13.0775 -6.6117 -6.6117 -6.3362 -6.3362 -1.8907 -1.8907 -0.5654 -0.5654 -0.4751 -0.4751 0.6412 0.6412 1.1778 1.1778 1.3285 1.3285 1.8071 1.8071 2.0908 2.0908 2.1330 2.1330 2.6497 2.6497 2.8044 2.8044 3.2812 3.2812 3.4478 3.4478 3.6104 3.6104 4.0004 4.0004 4.1168 4.1168 4.3196 4.3196 4.3968 4.3968 4.5585 4.5585 4.8721 4.8721 5.4080 5.4080 5.5953 5.5953 5.8796 5.8796 6.0640 6.0640 9.1814 9.1814 9.6105 9.6105 9.9898 9.9898 10.9432 10.9432 11.3865 11.3866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2438 ( 13733 PWs) bands (ev): -13.0746 -13.0746 -6.5906 -6.5906 -6.3354 -6.3354 -1.9064 -1.9064 -0.5705 -0.5705 -0.5214 -0.5214 0.6612 0.6612 1.1452 1.1452 1.2915 1.2915 1.7862 1.7862 2.1037 2.1037 2.1484 2.1484 2.6466 2.6466 2.8083 2.8083 3.2887 3.2887 3.4688 3.4688 3.6115 3.6115 3.9692 3.9692 4.1091 4.1091 4.3071 4.3071 4.4243 4.4243 4.5639 4.5639 4.8113 4.8113 5.3263 5.3263 5.5200 5.5200 5.9150 5.9150 6.0780 6.0780 9.5041 9.5041 9.9926 9.9926 10.3114 10.3114 10.6271 10.6271 11.2298 11.2298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4876 ( 13749 PWs) bands (ev): -13.0699 -13.0699 -6.5538 -6.5538 -6.3364 -6.3364 -1.9338 -1.9338 -0.6272 -0.6272 -0.5419 -0.5419 0.6920 0.6920 1.1011 1.1011 1.2370 1.2370 1.7520 1.7520 2.1240 2.1240 2.1662 2.1662 2.6292 2.6292 2.8282 2.8282 3.3285 3.3285 3.4810 3.4810 3.6017 3.6017 3.8405 3.8405 4.1551 4.1551 4.3057 4.3057 4.4175 4.4175 4.5787 4.5787 4.7335 4.7335 5.2049 5.2049 5.4554 5.4554 5.9832 5.9832 6.1292 6.1292 9.8566 9.8566 10.1529 10.1529 10.2796 10.2796 10.9299 10.9299 11.6125 11.6125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2438 ( 13773 PWs) bands (ev): -13.0775 -13.0775 -6.9289 -6.9289 -5.9136 -5.9136 -1.8977 -1.8977 -0.5477 -0.5477 -0.4902 -0.4902 0.3295 0.3295 0.5467 0.5467 0.9356 0.9356 2.1480 2.1480 2.3486 2.3486 2.4116 2.4116 2.7440 2.7440 3.0365 3.0365 3.2821 3.2821 3.6280 3.6280 3.7938 3.7938 3.9332 3.9332 4.1213 4.1213 4.2000 4.2000 4.5424 4.5424 4.6778 4.6778 4.8510 4.8510 5.0629 5.0629 5.2683 5.2683 6.1569 6.1569 6.5966 6.5966 9.3709 9.3709 9.6850 9.6850 9.9237 9.9237 10.4153 10.4153 11.0373 11.0373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4876 ( 13738 PWs) bands (ev): -13.0721 -13.0721 -6.8746 -6.8746 -5.9624 -5.9624 -1.9261 -1.9261 -0.6104 -0.6104 -0.5272 -0.5272 0.4240 0.4240 0.5783 0.5783 0.9136 0.9136 2.1534 2.1534 2.4185 2.4185 2.5063 2.5063 2.7955 2.7955 3.0328 3.0328 3.3153 3.3153 3.5749 3.5749 3.6462 3.6462 3.8823 3.8823 4.1592 4.1592 4.2131 4.2131 4.3807 4.3807 4.5976 4.5976 4.7965 4.7965 4.8760 4.8760 5.1919 5.1919 6.3730 6.3730 6.6919 6.6919 9.2537 9.2537 9.4637 9.4637 10.1084 10.1084 10.5122 10.5122 10.8142 10.8142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2438 ( 13747 PWs) bands (ev): -13.0753 -13.0753 -6.7214 -6.7214 -6.1856 -6.1856 -1.9029 -1.9029 -0.5725 -0.5725 -0.4947 -0.4947 0.5701 0.5701 0.8759 0.8759 1.2492 1.2492 1.8166 1.8166 2.3009 2.3009 2.3654 2.3654 2.5546 2.5546 2.8002 2.8002 3.2785 3.2785 3.5248 3.5248 3.7158 3.7158 3.9640 3.9640 4.0762 4.0762 4.2011 4.2011 4.5019 4.5019 4.5588 4.5588 4.8120 4.8120 5.2811 5.2811 5.4305 5.4305 5.9829 5.9829 6.3372 6.3372 9.3036 9.3036 9.8814 9.8814 10.1939 10.1939 10.4300 10.4300 11.3103 11.3103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4876 ( 13756 PWs) bands (ev): -13.0705 -13.0705 -6.6736 -6.6736 -6.2065 -6.2065 -1.9241 -1.9241 -0.6101 -0.6101 -0.4892 -0.4892 0.5397 0.5397 0.8423 0.8423 1.1602 1.1602 1.8168 1.8168 2.3546 2.3546 2.3943 2.3943 2.5527 2.5527 2.8239 2.8239 3.3084 3.3084 3.5103 3.5103 3.6183 3.6183 4.0078 4.0078 4.1504 4.1504 4.2293 4.2293 4.3850 4.3850 4.5623 4.5623 4.7863 4.7863 5.1710 5.1710 5.3293 5.3293 5.9961 5.9961 6.3686 6.3686 9.5849 9.5849 9.9714 9.9714 10.2448 10.2448 10.4939 10.4939 11.4246 11.4246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7726 ev ! total energy = -336.79048461 Ry Harris-Foulkes estimate = -336.79048461 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.03273410 Ry hartree contribution = 72.86848262 Ry xc contribution = -111.81724115 Ry ewald contribution = -228.80899198 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsAu3S2.save init_run : 2.75s CPU 2.99s WALL ( 1 calls) electrons : 77.92s CPU 81.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.16s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 66.22s CPU 68.18s WALL ( 10 calls) sum_band : 9.50s CPU 10.32s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 2.18s CPU 3.08s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.37s WALL ( 399 calls) cegterg : 59.97s CPU 61.73s WALL ( 190 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.07s WALL ( 190 calls) addusdens : 0.92s CPU 1.67s WALL ( 10 calls) Called by *egterg: h_psi : 44.47s CPU 44.84s WALL ( 923 calls) s_psi : 2.81s CPU 2.82s WALL ( 923 calls) g_psi : 0.14s CPU 0.13s WALL ( 714 calls) cdiaghg : 6.90s CPU 6.98s WALL ( 885 calls) cegterg:over : 2.70s CPU 2.67s WALL ( 714 calls) cegterg:upda : 2.31s CPU 2.34s WALL ( 714 calls) cegterg:last : 1.18s CPU 1.18s WALL ( 228 calls) cdiaghg:chol : 0.39s CPU 0.41s WALL ( 885 calls) cdiaghg:inve : 0.23s CPU 0.26s WALL ( 885 calls) cdiaghg:para : 0.40s CPU 0.45s WALL ( 1770 calls) Called by h_psi: h_psi:vloc : 37.85s CPU 38.13s WALL ( 923 calls) h_psi:vnl : 6.48s CPU 6.57s WALL ( 923 calls) add_vuspsi : 3.66s CPU 3.68s WALL ( 923 calls) General routines calbec : 3.66s CPU 3.75s WALL ( 1113 calls) fft : 0.19s CPU 0.17s WALL ( 304 calls) ffts : 0.05s CPU 0.03s WALL ( 80 calls) fftw : 41.03s CPU 41.35s WALL ( 181876 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 12.25s CPU 12.36s WALL ( 182260 calls) PWSCF : 1m25.10s CPU 1m30.11s WALL This run was terminated on: 13:27: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=