Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:21 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 28 22 6 613 414 66 Max 29 23 7 619 427 69 Sum 1039 805 241 22219 15065 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.7765 a.u. unit-cell volume = 332.5357 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.776505 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 Sn 14.00 118.71000 Sn( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 22219 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15065 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 112, 22) NL pseudopotentials 0.03 Mb ( 56, 34) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 619) G-vector shells 0.00 Mb ( 225) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 112, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 13.99891, renormalised to 14.00000 Starting wfc are 18 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.4 secs per-process dynamical memory: 12.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3.9 secs total energy = -162.85490552 Ry Harris-Foulkes estimate = -162.85656326 Ry estimated scf accuracy < 0.00585043 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 2.0 total cpu time spent up to now is 4.8 secs total energy = -162.85549839 Ry Harris-Foulkes estimate = -162.85560883 Ry estimated scf accuracy < 0.00039525 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6.1 secs total energy = -162.85561759 Ry Harris-Foulkes estimate = -162.85563175 Ry estimated scf accuracy < 0.00005099 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -162.85562693 Ry Harris-Foulkes estimate = -162.85562591 Ry estimated scf accuracy < 0.00000153 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.6 total cpu time spent up to now is 8.0 secs total energy = -162.85562724 Ry Harris-Foulkes estimate = -162.85562725 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 2.3 total cpu time spent up to now is 9.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -17.9952 -17.9952 -17.9952 -17.9952 -16.9585 -16.9585 -16.9533 -16.9533 -16.9533 -16.9533 -3.7946 -3.7946 7.4746 7.4746 8.2991 8.2991 8.2991 8.2991 11.3853 11.3853 13.1734 13.1734 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 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 0.1750 ( 1874 PWs) bands (ev): -17.9948 -17.9948 -17.9937 -17.9937 -16.9569 -16.9569 -16.9537 -16.9537 -16.9514 -16.9514 -3.5714 -3.5714 6.3072 6.3072 7.6348 7.6348 8.0950 8.0950 11.6211 11.6211 13.1439 13.1440 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 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 0.3499 ( 1877 PWs) bands (ev): -17.9941 -17.9941 -17.9903 -17.9903 -16.9563 -16.9563 -16.9516 -16.9516 -16.9470 -16.9470 -2.9519 -2.9519 3.9827 3.9827 7.2376 7.2376 7.7285 7.7285 10.9241 10.9241 13.1852 13.1852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1874 PWs) bands (ev): -17.9936 -17.9936 -17.9876 -17.9876 -16.9574 -16.9574 -16.9484 -16.9484 -16.9435 -16.9435 -2.2189 -2.2189 2.2879 2.2879 7.0046 7.0046 7.4929 7.4929 10.6075 10.6075 12.6040 12.6472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1874 PWs) bands (ev): -17.9948 -17.9948 -17.9937 -17.9937 -16.9569 -16.9569 -16.9537 -16.9537 -16.9514 -16.9514 -3.5714 -3.5714 6.3072 6.3072 7.6348 7.6348 8.0950 8.0950 11.6211 11.6211 13.1440 13.1441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1876 PWs) bands (ev): -17.9944 -17.9944 -17.9935 -17.9935 -16.9569 -16.9569 -16.9527 -16.9527 -16.9514 -16.9514 -3.4967 -3.4967 6.4907 6.4907 7.2432 7.2432 7.5754 7.5754 11.4750 11.4750 12.4005 12.4005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1880 PWs) bands (ev): -17.9936 -17.9936 -17.9910 -17.9910 -16.9556 -16.9556 -16.9522 -16.9522 -16.9474 -16.9474 -3.0052 -3.0052 4.7361 4.7361 6.7024 6.7024 7.1078 7.1078 11.1207 11.1208 12.0933 12.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1866 PWs) bands (ev): -17.9929 -17.9929 -17.9882 -17.9882 -16.9558 -16.9558 -16.9492 -16.9492 -16.9441 -16.9441 -2.2712 -2.2712 2.8921 2.8921 6.2067 6.2067 6.8054 6.8054 10.7465 10.7465 12.3677 12.3677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1862 PWs) bands (ev): -17.9927 -17.9927 -17.9874 -17.9874 -16.9559 -16.9559 -16.9474 -16.9474 -16.9439 -16.9439 -1.9478 -1.9478 2.2758 2.2758 5.8203 5.8203 6.9737 6.9737 10.8974 10.8974 12.1813 12.1813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1875 PWs) bands (ev): -17.9931 -17.9931 -17.9890 -17.9890 -16.9552 -16.9552 -16.9503 -16.9503 -16.9455 -16.9455 -2.5230 -2.5230 3.4440 3.4440 5.8181 5.8181 7.4456 7.4456 11.6144 11.6144 12.2438 12.2438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1883 PWs) bands (ev): -17.9941 -17.9941 -17.9918 -17.9918 -16.9548 -16.9548 -16.9539 -16.9539 -16.9488 -16.9488 -3.2134 -3.2134 5.2450 5.2450 6.4980 6.4980 7.9117 7.9117 12.3415 12.3415 12.6236 12.6236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1877 PWs) bands (ev): -17.9941 -17.9941 -17.9903 -17.9903 -16.9563 -16.9563 -16.9516 -16.9516 -16.9470 -16.9470 -2.9519 -2.9519 3.9827 3.9827 7.2376 7.2376 7.7285 7.7285 10.9241 10.9241 13.1852 13.1852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1880 PWs) bands (ev): -17.9936 -17.9936 -17.9910 -17.9910 -16.9556 -16.9556 -16.9522 -16.9522 -16.9474 -16.9474 -3.0052 -3.0052 4.7361 4.7361 6.7024 6.7024 7.1078 7.1078 11.1207 11.1208 12.0933 12.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1860 PWs) bands (ev): -17.9927 -17.9927 -17.9899 -17.9899 -16.9561 -16.9561 -16.9512 -16.9512 -16.9443 -16.9443 -2.6623 -2.6623 4.5308 4.5308 6.1173 6.1173 6.4900 6.4900 10.1368 10.1368 10.1424 10.1424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1870 PWs) bands (ev): -17.9917 -17.9917 -17.9882 -17.9882 -16.9552 -16.9552 -16.9503 -16.9503 -16.9413 -16.9413 -2.0438 -2.0438 3.4171 3.4171 5.2814 5.2814 6.0848 6.0848 9.5960 9.5960 10.9020 10.9020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1858 PWs) bands (ev): -17.9910 -17.9910 -17.9875 -17.9875 -16.9540 -16.9540 -16.9481 -16.9481 -16.9425 -16.9425 -1.6001 -1.6001 2.8474 2.8474 4.2119 4.2119 6.2429 6.2429 9.7137 9.7137 13.1012 13.1012 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 0.8751 0.8751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1865 PWs) bands (ev): -17.9915 -17.9915 -17.9880 -17.9880 -16.9537 -16.9537 -16.9472 -16.9472 -16.9456 -16.9456 -1.8972 -1.8972 3.2400 3.2400 4.1190 4.1190 6.7979 6.7979 10.4261 10.4261 14.2277 14.2277 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1875 PWs) bands (ev): -17.9931 -17.9931 -17.9890 -17.9890 -16.9552 -16.9552 -16.9503 -16.9503 -16.9455 -16.9455 -2.5230 -2.5230 3.4440 3.4440 5.8181 5.8181 7.4456 7.4456 11.6144 11.6144 12.2438 12.2438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1874 PWs) bands (ev): -17.9936 -17.9936 -17.9876 -17.9876 -16.9574 -16.9574 -16.9484 -16.9484 -16.9435 -16.9435 -2.2189 -2.2189 2.2879 2.2879 7.0046 7.0046 7.4929 7.4929 10.6075 10.6075 12.6040 12.6041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1866 PWs) bands (ev): -17.9929 -17.9929 -17.9882 -17.9882 -16.9558 -16.9558 -16.9492 -16.9492 -16.9441 -16.9441 -2.2712 -2.2712 2.8921 2.8921 6.2067 6.2067 6.8054 6.8054 10.7465 10.7465 12.3677 12.3677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1870 PWs) bands (ev): -17.9917 -17.9917 -17.9882 -17.9882 -16.9552 -16.9552 -16.9503 -16.9503 -16.9413 -16.9413 -2.0438 -2.0438 3.4171 3.4171 5.2814 5.2814 6.0848 6.0848 9.5960 9.5960 10.9020 10.9020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1856 PWs) bands (ev): -17.9913 -17.9913 -17.9872 -17.9872 -16.9561 -16.9561 -16.9502 -16.9502 -16.9378 -16.9378 -1.6380 -1.6380 2.8352 2.8352 5.4894 5.4894 5.8525 5.8525 8.7682 8.7682 9.4676 9.4676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1856 PWs) bands (ev): -17.9908 -17.9908 -17.9870 -17.9870 -16.9550 -16.9550 -16.9498 -16.9498 -16.9384 -16.9384 -1.4116 -1.4116 2.7062 2.7062 4.6242 4.6242 5.7595 5.7595 9.0268 9.0268 10.5595 10.5595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1858 PWs) bands (ev): -17.9910 -17.9910 -17.9875 -17.9875 -16.9540 -16.9540 -16.9481 -16.9481 -16.9425 -16.9425 -1.6001 -1.6001 2.8474 2.8474 4.2119 4.2119 6.2429 6.2429 9.7137 9.7137 13.1012 13.1012 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 0.8751 0.8751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1862 PWs) bands (ev): -17.9927 -17.9927 -17.9874 -17.9874 -16.9559 -16.9559 -16.9474 -16.9474 -16.9439 -16.9439 -1.9478 -1.9478 2.2758 2.2758 5.8203 5.8203 6.9737 6.9737 10.8974 10.8974 12.1813 12.1813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1880 PWs) bands (ev): -17.9936 -17.9936 -17.9910 -17.9910 -16.9556 -16.9556 -16.9522 -16.9522 -16.9474 -16.9474 -3.0052 -3.0052 4.7361 4.7361 6.7024 6.7024 7.1078 7.1078 11.1207 11.1207 12.0933 12.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1883 PWs) bands (ev): -17.9941 -17.9941 -17.9918 -17.9918 -16.9548 -16.9548 -16.9539 -16.9539 -16.9488 -16.9488 -3.2134 -3.2134 5.2450 5.2450 6.4980 6.4980 7.9117 7.9117 12.3415 12.3415 12.6236 12.6236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1872 PWs) bands (ev): -17.9925 -17.9925 -17.9892 -17.9892 -16.9546 -16.9546 -16.9509 -16.9509 -16.9445 -16.9445 -2.4392 -2.4392 3.8973 3.8973 5.3371 5.3371 6.6837 6.6837 11.2403 11.2403 11.7075 11.7075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1861 PWs) bands (ev): -17.9915 -17.9915 -17.9878 -17.9878 -16.9541 -16.9541 -16.9479 -16.9479 -16.9438 -16.9438 -1.8054 -1.8054 2.8713 2.8713 4.7275 4.7275 6.1187 6.1187 11.1013 11.1013 12.3218 12.3218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1866 PWs) bands (ev): -17.9929 -17.9929 -17.9882 -17.9882 -16.9558 -16.9558 -16.9492 -16.9492 -16.9441 -16.9441 -2.2712 -2.2712 2.8921 2.8921 6.2067 6.2067 6.8054 6.8054 10.7465 10.7465 12.3677 12.3677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1875 PWs) bands (ev): -17.9931 -17.9931 -17.9890 -17.9890 -16.9552 -16.9552 -16.9503 -16.9503 -16.9455 -16.9455 -2.5230 -2.5230 3.4440 3.4440 5.8181 5.8181 7.4456 7.4456 11.6144 11.6144 12.2437 12.2438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1872 PWs) bands (ev): -17.9925 -17.9925 -17.9892 -17.9892 -16.9546 -16.9546 -16.9509 -16.9509 -16.9445 -16.9445 -2.4392 -2.4392 3.8973 3.8973 5.3371 5.3371 6.6837 6.6837 11.2403 11.2403 11.7075 11.7076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1870 PWs) bands (ev): -17.9917 -17.9917 -17.9882 -17.9882 -16.9552 -16.9552 -16.9503 -16.9503 -16.9413 -16.9413 -2.0438 -2.0438 3.4171 3.4171 5.2814 5.2814 6.0848 6.0848 9.5960 9.5960 10.9020 10.9020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1853 PWs) bands (ev): -17.9908 -17.9908 -17.9875 -17.9875 -16.9542 -16.9542 -16.9495 -16.9495 -16.9404 -16.9404 -1.5580 -1.5580 3.0243 3.0243 4.6603 4.6603 5.2384 5.2384 10.2359 10.2359 11.1161 11.1161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1856 PWs) bands (ev): -17.9902 -17.9902 -17.9877 -17.9877 -16.9532 -16.9532 -16.9477 -16.9477 -16.9427 -16.9427 -1.4374 -1.4374 3.3308 3.3308 3.6427 3.6427 5.3117 5.3117 10.8321 10.8321 13.1075 13.1075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1861 PWs) bands (ev): -17.9915 -17.9915 -17.9878 -17.9878 -16.9541 -16.9541 -16.9479 -16.9479 -16.9438 -16.9438 -1.8054 -1.8054 2.8713 2.8713 4.7275 4.7275 6.1187 6.1187 11.1013 11.1013 12.3218 12.3218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1862 PWs) bands (ev): -17.9927 -17.9927 -17.9874 -17.9874 -16.9559 -16.9559 -16.9474 -16.9474 -16.9439 -16.9439 -1.9478 -1.9478 2.2758 2.2758 5.8203 5.8203 6.9737 6.9737 10.8974 10.8974 12.1813 12.1813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1861 PWs) bands (ev): -17.9915 -17.9915 -17.9878 -17.9878 -16.9541 -16.9541 -16.9479 -16.9479 -16.9438 -16.9438 -1.8054 -1.8054 2.8713 2.8713 4.7275 4.7275 6.1187 6.1187 11.1013 11.1013 12.3218 12.3218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1853 PWs) bands (ev): -17.9908 -17.9908 -17.9875 -17.9875 -16.9542 -16.9542 -16.9495 -16.9495 -16.9404 -16.9404 -1.5580 -1.5580 3.0243 3.0243 4.6603 4.6603 5.2384 5.2384 10.2359 10.2359 11.1161 11.1161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1856 PWs) bands (ev): -17.9908 -17.9908 -17.9870 -17.9870 -16.9550 -16.9550 -16.9498 -16.9498 -16.9384 -16.9384 -1.4116 -1.4116 2.7062 2.7062 4.6242 4.6242 5.7595 5.7595 9.0268 9.0268 10.5595 10.5595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1858 PWs) bands (ev): -17.9910 -17.9910 -17.9875 -17.9875 -16.9540 -16.9540 -16.9481 -16.9481 -16.9425 -16.9425 -1.6001 -1.6001 2.8474 2.8474 4.2119 4.2119 6.2429 6.2429 9.7137 9.7137 13.1012 13.1012 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 0.8751 0.8751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1861 PWs) bands (ev): -17.9915 -17.9915 -17.9878 -17.9878 -16.9541 -16.9541 -16.9479 -16.9479 -16.9438 -16.9438 -1.8054 -1.8054 2.8713 2.8713 4.7275 4.7275 6.1187 6.1187 11.1013 11.1013 12.3218 12.3218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1865 PWs) bands (ev): -17.9915 -17.9915 -17.9880 -17.9880 -16.9537 -16.9537 -16.9472 -16.9472 -16.9456 -16.9456 -1.8972 -1.8972 3.2400 3.2400 4.1190 4.1190 6.7979 6.7979 10.4261 10.4261 14.2277 14.2277 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1856 PWs) bands (ev): -17.9902 -17.9902 -17.9877 -17.9877 -16.9532 -16.9532 -16.9477 -16.9477 -16.9427 -16.9427 -1.4374 -1.4374 3.3308 3.3308 3.6427 3.6427 5.3117 5.3117 10.8321 10.8321 13.1075 13.1075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2384 ev ! total energy = -162.85562725 Ry Harris-Foulkes estimate = -162.85562725 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -80.28333814 Ry hartree contribution = 46.96591579 Ry xc contribution = -47.82670286 Ry ewald contribution = -81.71144922 Ry smearing contrib. (-TS) = -0.00005281 Ry convergence has been achieved in 6 iterations Writing output data file Sn.save init_run : 0.33s CPU 0.38s WALL ( 1 calls) electrons : 7.36s CPU 7.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.24s CPU 0.28s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.18s CPU 6.37s WALL ( 7 calls) sum_band : 1.05s CPU 1.08s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.11s CPU 0.12s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 660 calls) cegterg : 5.94s CPU 6.09s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.30s WALL ( 308 calls) addusdens : 0.06s CPU 0.06s WALL ( 7 calls) Called by *egterg: h_psi : 3.31s CPU 3.43s WALL ( 1320 calls) s_psi : 0.08s CPU 0.09s WALL ( 1320 calls) g_psi : 0.00s CPU 0.01s WALL ( 968 calls) cdiaghg : 2.32s CPU 2.35s WALL ( 1232 calls) cegterg:over : 0.14s CPU 0.14s WALL ( 968 calls) cegterg:upda : 0.10s CPU 0.12s WALL ( 968 calls) cegterg:last : 0.05s CPU 0.05s WALL ( 308 calls) cdiaghg:chol : 0.11s CPU 0.14s WALL ( 1232 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1232 calls) cdiaghg:para : 0.18s CPU 0.17s WALL ( 2464 calls) Called by h_psi: h_psi:vloc : 3.12s CPU 3.21s WALL ( 1320 calls) h_psi:vnl : 0.18s CPU 0.21s WALL ( 1320 calls) add_vuspsi : 0.09s CPU 0.11s WALL ( 1320 calls) General routines calbec : 0.14s CPU 0.13s WALL ( 1628 calls) fft : 0.03s CPU 0.03s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 3.49s CPU 3.58s WALL ( 84808 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 1.68s CPU 1.80s WALL ( 85075 calls) PWSCF : 9.18s CPU 10.37s WALL This run was terminated on: 21:15:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=