Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:25:33 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 114 86 23 4914 3204 457 Max 115 87 24 4917 3233 462 Sum 4105 3103 847 176957 115851 16547 bravais-lattice index = 14 lattice parameter (alat) = 11.8694 a.u. unit-cell volume = 1200.0669 (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)= 11.869369 celldm(2)= 1.000000 celldm(3)= 0.828690 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 0.828690 ) 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 1.206724 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Se 6.00 78.96000 Se( 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 0.2413449), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4826897), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2413449), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4826897), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2413449), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4826897), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2413449), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4826897), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2413449), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4826897), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2413449), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4826897), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2413449), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4826897), 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: 176957 G-vectors FFT dimensions: ( 80, 80, 72) Smooth grid: 115851 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 804, 64) NL pseudopotentials 1.18 Mb ( 402, 192) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4916) G-vector shells 0.02 Mb ( 2144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 804, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.38 Mb ( 192, 2, 64) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 53.96134, renormalised to 54.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 104.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 3.7 total cpu time spent up to now is 18.3 secs total energy = -336.39562091 Ry Harris-Foulkes estimate = -336.64974517 Ry estimated scf accuracy < 0.34422158 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 3.5 total cpu time spent up to now is 26.3 secs total energy = -336.45797824 Ry Harris-Foulkes estimate = -336.67311091 Ry estimated scf accuracy < 0.42050290 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 2.1 total cpu time spent up to now is 32.8 secs total energy = -336.54927833 Ry Harris-Foulkes estimate = -336.55135062 Ry estimated scf accuracy < 0.00438765 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-06, avg # of iterations = 5.8 total cpu time spent up to now is 43.1 secs total energy = -336.55281210 Ry Harris-Foulkes estimate = -336.55315063 Ry estimated scf accuracy < 0.00085750 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 4.5 total cpu time spent up to now is 49.9 secs total energy = -336.55292100 Ry Harris-Foulkes estimate = -336.55293453 Ry estimated scf accuracy < 0.00004801 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-08, avg # of iterations = 4.0 total cpu time spent up to now is 58.6 secs total energy = -336.55294541 Ry Harris-Foulkes estimate = -336.55294646 Ry estimated scf accuracy < 0.00000352 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 2.1 total cpu time spent up to now is 65.3 secs total energy = -336.55294617 Ry Harris-Foulkes estimate = -336.55294626 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-10, avg # of iterations = 3.6 total cpu time spent up to now is 74.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14453 PWs) bands (ev): -13.2386 -13.2386 -6.9862 -6.9862 -5.9117 -5.9117 -2.0372 -2.0372 -0.6662 -0.6662 -0.5613 -0.5613 0.5827 0.5827 0.6082 0.6082 0.8744 0.8744 2.1855 2.1855 2.3417 2.3417 2.4547 2.4547 2.7095 2.7095 3.2874 3.2874 3.5931 3.5931 3.9097 3.9097 4.0566 4.0566 4.1590 4.1590 4.4060 4.4060 4.4537 4.4537 4.5665 4.5665 4.6467 4.6467 4.7000 4.7000 4.9275 4.9275 5.2745 5.2745 6.3084 6.3084 6.4505 6.4505 8.4977 8.4977 9.6946 9.6946 10.0196 10.0196 10.2704 10.2704 10.8136 10.8136 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 0.2413 ( 14500 PWs) bands (ev): -13.2361 -13.2361 -6.9406 -6.9406 -5.9623 -5.9623 -2.0542 -2.0542 -0.6848 -0.6848 -0.6307 -0.6307 0.6709 0.6709 0.6717 0.6717 0.9495 0.9495 2.2696 2.2696 2.3509 2.3509 2.4716 2.4716 2.7506 2.7506 3.3315 3.3315 3.5093 3.5093 3.8380 3.8380 4.0160 4.0160 4.1365 4.1365 4.2413 4.2413 4.2946 4.2946 4.4506 4.4506 4.5032 4.5032 4.7213 4.7213 4.8752 4.8752 5.2782 5.2782 6.5012 6.5012 6.6061 6.6061 8.6401 8.6401 9.3610 9.3610 9.5922 9.5922 10.5744 10.5744 10.6857 10.6857 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 0.4827 ( 14518 PWs) bands (ev): -13.2321 -13.2321 -6.8553 -6.8553 -6.0554 -6.0554 -2.0826 -2.0826 -0.7320 -0.7320 -0.7121 -0.7121 0.7365 0.7365 0.8232 0.8232 1.0832 1.0832 2.3233 2.3233 2.5094 2.5094 2.6012 2.6012 2.8147 2.8147 3.4290 3.4290 3.4394 3.4394 3.7045 3.7045 3.7932 3.7932 3.8698 3.8698 4.1611 4.1611 4.2074 4.2074 4.2201 4.2201 4.2248 4.2248 4.7095 4.7095 4.7246 4.7246 5.2867 5.2867 6.7881 6.7881 6.8678 6.8678 8.6228 8.6228 8.8551 8.8551 9.7284 9.7284 10.3478 10.3478 10.4887 10.4887 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 ( 14461 PWs) bands (ev): -13.2372 -13.2372 -6.9166 -6.9166 -6.0185 -6.0185 -2.0461 -2.0461 -0.7069 -0.7069 -0.5924 -0.5924 0.7215 0.7215 0.8041 0.8041 1.0978 1.0978 2.2086 2.2086 2.3540 2.3540 2.4684 2.4684 2.7501 2.7501 3.1760 3.1760 3.4043 3.4043 3.5933 3.5933 3.9008 3.9008 4.0077 4.0077 4.1872 4.1872 4.2722 4.2722 4.5761 4.5761 4.7787 4.7787 4.9727 4.9727 5.2215 5.2215 5.3874 5.3874 5.9600 5.9600 6.2864 6.2864 8.8034 8.8034 9.5991 9.5991 9.9107 9.9107 10.3042 10.3042 11.0151 11.0157 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 0.2413 ( 14491 PWs) bands (ev): -13.2348 -13.2348 -6.8746 -6.8746 -6.0564 -6.0564 -2.0599 -2.0599 -0.7151 -0.7151 -0.6468 -0.6468 0.7800 0.7800 0.8428 0.8428 1.1319 1.1319 2.2423 2.2423 2.3938 2.3938 2.4857 2.4857 2.7622 2.7622 3.1019 3.1019 3.3699 3.3699 3.6130 3.6130 3.7609 3.7609 4.0554 4.0554 4.1548 4.1548 4.2877 4.2877 4.5258 4.5258 4.6506 4.6506 4.9392 4.9392 5.0739 5.0739 5.2495 5.2495 6.2167 6.2167 6.3422 6.3422 8.8277 8.8277 9.4513 9.4513 10.2863 10.2863 10.3946 10.3946 10.6046 10.6046 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 0.4827 ( 14512 PWs) bands (ev): -13.2310 -13.2310 -6.7933 -6.7933 -6.1331 -6.1331 -2.0774 -2.0774 -0.7367 -0.7367 -0.6818 -0.6818 0.8159 0.8159 0.8599 0.8599 1.1670 1.1670 2.2578 2.2578 2.5127 2.5127 2.5455 2.5455 2.8075 2.8075 3.1058 3.1058 3.3691 3.3691 3.5384 3.5384 3.6637 3.6637 4.0443 4.0443 4.1525 4.1525 4.2019 4.2019 4.3832 4.3832 4.5367 4.5367 4.7955 4.7955 4.8553 4.8553 5.1324 5.1324 6.4352 6.4352 6.5570 6.5570 8.7418 8.7418 9.6070 9.6070 10.1102 10.1102 10.3478 10.3478 10.4486 10.4486 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 ( 14502 PWs) bands (ev): -13.2348 -13.2348 -6.7447 -6.7447 -6.2520 -6.2520 -2.0506 -2.0506 -0.7382 -0.7382 -0.6084 -0.6084 0.9604 0.9604 1.2059 1.2059 1.5030 1.5030 1.9961 1.9961 2.3560 2.3560 2.4743 2.4743 2.6291 2.6291 2.8030 2.8030 3.3300 3.3300 3.5250 3.5250 3.6854 3.6854 3.9633 3.9633 4.0636 4.0636 4.2458 4.2458 4.4876 4.4876 4.6094 4.6094 4.8401 4.8401 5.3684 5.3684 5.6557 5.6557 5.9410 5.9410 6.1605 6.1605 8.5954 8.5954 9.5455 9.5455 10.0054 10.0054 10.5546 10.5547 11.2322 11.2329 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 0.2413 ( 14521 PWs) bands (ev): -13.2327 -13.2327 -6.7138 -6.7138 -6.2637 -6.2637 -2.0630 -2.0630 -0.7423 -0.7423 -0.6526 -0.6526 0.9862 0.9862 1.2122 1.2122 1.4379 1.4379 1.9902 1.9902 2.4071 2.4071 2.4881 2.4881 2.6109 2.6109 2.8048 2.8048 3.3447 3.3447 3.4802 3.4802 3.6201 3.6201 4.0020 4.0020 4.0807 4.0807 4.2803 4.2803 4.4189 4.4189 4.6283 4.6283 4.7745 4.7745 5.3099 5.3099 5.4928 5.4928 5.9780 5.9780 6.1784 6.1784 8.8849 8.8849 9.9595 9.9595 10.1761 10.1761 10.3006 10.3006 11.1488 11.1488 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 0.4827 ( 14506 PWs) bands (ev): -13.2292 -13.2292 -6.6472 -6.6472 -6.3024 -6.3024 -2.0751 -2.0751 -0.7485 -0.7485 -0.6629 -0.6629 0.9008 0.9008 1.1512 1.1512 1.3437 1.3437 1.9967 1.9967 2.4685 2.4685 2.5326 2.5326 2.6033 2.6033 2.8372 2.8372 3.3731 3.3731 3.5041 3.5041 3.5800 3.5800 4.0566 4.0566 4.1181 4.1181 4.2719 4.2719 4.3697 4.3697 4.5266 4.5266 4.7610 4.7610 5.1215 5.1215 5.3287 5.3287 6.0790 6.0790 6.2769 6.2769 9.1008 9.1008 9.8789 9.8789 10.1525 10.1525 10.6886 10.6886 11.2753 11.2753 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 ( 14477 PWs) bands (ev): -13.2353 -13.2353 -6.7865 -6.7865 -6.1993 -6.1993 -2.0471 -2.0471 -0.7174 -0.7174 -0.6105 -0.6105 0.8477 0.8477 1.1421 1.1421 1.3927 1.3927 2.0864 2.0864 2.3409 2.3409 2.5184 2.5184 2.6845 2.6845 2.8634 2.8634 3.2944 3.2944 3.5148 3.5148 3.7599 3.7599 3.9835 3.9835 4.0853 4.0853 4.1969 4.1969 4.4988 4.4988 4.6736 4.6736 5.0662 5.0662 5.3986 5.3986 5.5099 5.5099 5.8312 5.8312 6.0632 6.0632 9.1221 9.1221 9.2578 9.2578 9.8382 9.8382 10.7221 10.7221 10.8710 10.8710 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 0.2413 ( 14502 PWs) bands (ev): -13.2331 -13.2331 -6.7501 -6.7501 -6.2205 -6.2205 -2.0565 -2.0565 -0.7099 -0.7099 -0.6492 -0.6492 0.8756 0.8756 1.0990 1.0990 1.3504 1.3504 2.0932 2.0932 2.3588 2.3588 2.5441 2.5441 2.6688 2.6688 2.8447 2.8447 3.3109 3.3109 3.5685 3.5685 3.7022 3.7022 3.9768 3.9768 4.1161 4.1161 4.2080 4.2080 4.5039 4.5039 4.6465 4.6465 4.9408 4.9408 5.2440 5.2440 5.3851 5.3851 5.9127 5.9127 6.1820 6.1820 9.2414 9.2414 9.6137 9.6137 10.0463 10.0463 10.3838 10.3838 10.7183 10.7183 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 0.4827 ( 14522 PWs) bands (ev): -13.2296 -13.2296 -6.6820 -6.6820 -6.2640 -6.2640 -2.0731 -2.0731 -0.7371 -0.7371 -0.6647 -0.6647 0.9006 0.9006 1.0276 1.0276 1.2940 1.2940 2.1042 2.1042 2.3927 2.3927 2.5830 2.5830 2.6862 2.6862 2.8504 2.8504 3.3617 3.3617 3.5491 3.5491 3.6184 3.6184 3.9374 3.9374 4.1792 4.1792 4.2199 4.2199 4.4755 4.4755 4.5548 4.5548 4.8040 4.8040 5.0842 5.0842 5.2598 5.2598 6.0777 6.0777 6.2765 6.2765 9.2689 9.2689 9.5857 9.5857 10.4096 10.4096 10.5269 10.5269 10.8760 10.8760 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 ( 14509 PWs) bands (ev): -13.2341 -13.2341 -6.6264 -6.6264 -6.3923 -6.3923 -2.0415 -2.0415 -0.7026 -0.7026 -0.6086 -0.6086 0.9676 0.9676 1.3749 1.3749 1.5327 1.5327 1.9957 1.9957 2.2577 2.2577 2.3107 2.3107 2.6785 2.6785 2.8214 2.8214 3.3486 3.3486 3.4717 3.4717 3.6464 3.6464 4.0355 4.0355 4.1072 4.1072 4.3159 4.3159 4.3914 4.3914 4.5511 4.5511 4.8379 4.8379 5.3691 5.3691 5.6533 5.6533 5.8650 5.8650 6.0452 6.0452 8.9750 8.9750 9.3377 9.3377 9.6694 9.6694 10.6967 10.6967 11.2266 11.2267 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 0.2413 ( 14510 PWs) bands (ev): -13.2320 -13.2320 -6.6012 -6.6012 -6.3937 -6.3937 -2.0541 -2.0541 -0.7082 -0.7082 -0.6477 -0.6477 0.9870 0.9870 1.3347 1.3347 1.4664 1.4664 1.9806 1.9806 2.2855 2.2855 2.3155 2.3155 2.6872 2.6872 2.8221 2.8221 3.3623 3.3623 3.4981 3.4981 3.6407 3.6407 3.9831 3.9831 4.1034 4.1034 4.2986 4.2986 4.4168 4.4168 4.5541 4.5541 4.7825 4.7825 5.2836 5.2836 5.5814 5.5814 5.8729 5.8729 6.0603 6.0603 9.2995 9.2995 9.7315 9.7315 10.0717 10.0717 10.3877 10.3877 11.0542 11.0542 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 0.4827 ( 14489 PWs) bands (ev): -13.2287 -13.2287 -6.5549 -6.5549 -6.4014 -6.4014 -2.0756 -2.0756 -0.7424 -0.7424 -0.6827 -0.6827 0.9862 0.9862 1.3096 1.3096 1.3812 1.3812 1.9550 1.9550 2.2965 2.2965 2.3408 2.3408 2.6796 2.6796 2.8413 2.8413 3.4124 3.4124 3.4989 3.4989 3.6286 3.6286 3.8353 3.8353 4.1639 4.1639 4.2863 4.2863 4.3837 4.3837 4.5724 4.5724 4.7232 4.7232 5.1681 5.1681 5.4659 5.4659 5.9519 5.9519 6.1350 6.1350 9.5873 9.5873 9.8887 9.8887 10.0643 10.0643 10.8124 10.8124 11.4320 11.4320 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 0.2309-0.2413 ( 14491 PWs) bands (ev): -13.2348 -13.2348 -6.8721 -6.8721 -6.0609 -6.0609 -2.0534 -2.0534 -0.6905 -0.6905 -0.6322 -0.6322 0.6891 0.6891 0.8293 0.8293 1.1419 1.1419 2.2414 2.2414 2.3823 2.3823 2.4897 2.4897 2.7727 2.7727 3.0971 3.0971 3.3241 3.3241 3.6731 3.6731 3.9148 3.9148 4.0013 4.0013 4.1640 4.1640 4.2710 4.2710 4.5702 4.5702 4.7289 4.7289 4.8638 4.8638 5.0047 5.0047 5.2682 5.2682 6.0257 6.0257 6.5205 6.5205 9.1003 9.1003 9.4332 9.4332 9.8198 9.8198 10.0551 10.0551 10.8724 10.8738 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 0.2309-0.4827 ( 14512 PWs) bands (ev): -13.2310 -13.2310 -6.7913 -6.7913 -6.1364 -6.1364 -2.0737 -2.0737 -0.7257 -0.7257 -0.6709 -0.6709 0.7609 0.7609 0.8814 0.8814 1.1407 1.1407 2.2615 2.2615 2.4878 2.4878 2.5484 2.5484 2.8175 2.8175 3.0709 3.0709 3.3923 3.3923 3.5772 3.5772 3.7582 3.7582 3.9651 3.9651 4.1556 4.1556 4.2517 4.2517 4.3812 4.3812 4.5712 4.5712 4.7832 4.7832 4.8212 4.8212 5.1470 5.1470 6.2996 6.2996 6.6344 6.6344 9.0844 9.0844 9.3302 9.3302 9.7948 9.7948 10.3019 10.3019 10.5194 10.5194 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 0.4619-0.2413 ( 14521 PWs) bands (ev): -13.2327 -13.2327 -6.7057 -6.7057 -6.2752 -6.2752 -2.0533 -2.0533 -0.7138 -0.7138 -0.6239 -0.6239 0.8766 0.8766 1.1245 1.1245 1.4461 1.4461 2.0012 2.0012 2.3943 2.3943 2.5077 2.5077 2.6225 2.6225 2.8227 2.8227 3.3322 3.3322 3.6025 3.6025 3.7151 3.7151 4.0111 4.0111 4.0891 4.0891 4.2068 4.2068 4.4672 4.4672 4.5578 4.5578 4.7861 4.7861 5.2941 5.2941 5.4985 5.4985 5.9180 5.9180 6.2647 6.2647 9.1220 9.1220 9.5876 9.5876 9.8412 9.8412 10.2342 10.2342 11.1987 11.1988 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 0.4619-0.4827 ( 14506 PWs) bands (ev): -13.2292 -13.2292 -6.6403 -6.6403 -6.3114 -6.3114 -2.0692 -2.0692 -0.7367 -0.7367 -0.6381 -0.6381 0.8283 0.8283 1.1207 1.1207 1.3346 1.3346 2.0083 2.0083 2.4429 2.4429 2.5448 2.5448 2.6221 2.6221 2.8420 2.8420 3.3635 3.3635 3.5322 3.5322 3.6527 3.6527 4.0406 4.0406 4.1405 4.1405 4.2322 4.2322 4.3693 4.3693 4.5534 4.5534 4.7719 4.7719 5.1436 5.1436 5.4079 5.4079 5.9221 5.9221 6.3081 6.3081 9.2850 9.2850 9.6759 9.6759 10.0817 10.0817 10.3496 10.3496 11.2343 11.2343 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 7.5960 ev ! total energy = -336.55294631 Ry Harris-Foulkes estimate = -336.55294629 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.79536282 Ry hartree contribution = 71.08782036 Ry xc contribution = -114.53844220 Ry ewald contribution = -227.30696165 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsAu3Se2.save init_run : 2.76s CPU 2.89s WALL ( 1 calls) electrons : 68.50s CPU 69.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.13s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 58.92s CPU 59.51s WALL ( 9 calls) sum_band : 7.95s CPU 8.43s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.62s CPU 2.01s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.31s WALL ( 361 calls) cegterg : 54.34s CPU 54.90s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.64s WALL ( 171 calls) addusdens : 0.56s CPU 1.01s WALL ( 9 calls) Called by *egterg: h_psi : 39.36s CPU 39.78s WALL ( 814 calls) s_psi : 2.68s CPU 2.69s WALL ( 814 calls) g_psi : 0.09s CPU 0.12s WALL ( 624 calls) cdiaghg : 6.28s CPU 6.42s WALL ( 776 calls) cegterg:over : 2.69s CPU 2.58s WALL ( 624 calls) cegterg:upda : 2.24s CPU 2.28s WALL ( 624 calls) cegterg:last : 0.86s CPU 0.93s WALL ( 190 calls) cdiaghg:chol : 0.30s CPU 0.38s WALL ( 776 calls) cdiaghg:inve : 0.24s CPU 0.24s WALL ( 776 calls) cdiaghg:para : 0.40s CPU 0.43s WALL ( 1552 calls) Called by h_psi: h_psi:vloc : 34.02s CPU 34.55s WALL ( 814 calls) h_psi:vnl : 5.12s CPU 5.04s WALL ( 814 calls) add_vuspsi : 2.65s CPU 2.71s WALL ( 814 calls) General routines calbec : 3.20s CPU 3.00s WALL ( 985 calls) fft : 0.16s CPU 0.15s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 36.90s CPU 37.44s WALL ( 161624 calls) interpolate : 0.07s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 11.47s CPU 11.72s WALL ( 161969 calls) PWSCF : 1m15.27s CPU 1m18.04s WALL This run was terminated on: 13:26:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=