Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:21 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 30 23 7 673 448 75 Max 31 24 8 677 461 79 Sum 1111 847 253 24309 16361 2733 bravais-lattice index = 14 lattice parameter (alat) = 8.0174 a.u. unit-cell volume = 364.4100 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 8.017428 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 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 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 S 6.00 32.06500 S( 1.00) 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: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 116, 28) NL pseudopotentials 0.06 Mb ( 58, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 676) G-vector shells 0.00 Mb ( 217) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 116, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99887, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 5.6 secs per-process dynamical memory: 25.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.93E-04, avg # of iterations = 1.1 total cpu time spent up to now is 8.3 secs total energy = -183.84750457 Ry Harris-Foulkes estimate = -183.94487314 Ry estimated scf accuracy < 0.13522159 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.8 secs total energy = -183.87537408 Ry Harris-Foulkes estimate = -183.94876096 Ry estimated scf accuracy < 0.15490224 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.0 secs total energy = -183.90753235 Ry Harris-Foulkes estimate = -183.90768139 Ry estimated scf accuracy < 0.00095028 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-06, avg # of iterations = 4.0 total cpu time spent up to now is 12.8 secs total energy = -183.90778870 Ry Harris-Foulkes estimate = -183.90779689 Ry estimated scf accuracy < 0.00001891 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-08, avg # of iterations = 2.2 total cpu time spent up to now is 14.3 secs total energy = -183.90779596 Ry Harris-Foulkes estimate = -183.90779683 Ry estimated scf accuracy < 0.00000247 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 15.7 secs total energy = -183.90779646 Ry Harris-Foulkes estimate = -183.90779632 Ry estimated scf accuracy < 0.00000019 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -183.90779650 Ry Harris-Foulkes estimate = -183.90779652 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 18.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -14.9312 -14.9312 -14.9312 -14.9312 -13.8983 -13.8983 -13.8910 -13.8910 -13.8910 -13.8910 -5.9519 -5.9519 2.2019 2.2019 4.9766 4.9766 5.1335 5.1335 5.1335 5.1335 11.2015 11.2015 11.9676 11.9676 11.9676 11.9676 13.4518 13.4700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2046 PWs) bands (ev): -14.9312 -14.9312 -14.9301 -14.9301 -13.8970 -13.8970 -13.8918 -13.8918 -13.8897 -13.8897 -5.8161 -5.8161 1.5941 1.5941 5.0463 5.0463 5.1516 5.1516 5.5809 5.5809 10.3617 10.3617 10.9067 10.9067 11.0786 11.0786 13.5265 13.5266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2039 PWs) bands (ev): -14.9312 -14.9312 -14.9277 -14.9277 -13.8958 -13.8958 -13.8918 -13.8918 -13.8869 -13.8869 -5.4668 -5.4668 0.5088 0.5088 5.1348 5.1348 5.2119 5.2119 6.3819 6.3819 9.0219 9.0219 9.5705 9.5705 9.8637 9.8637 13.9584 13.9585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2054 PWs) bands (ev): -14.9313 -14.9313 -14.9258 -14.9258 -13.8971 -13.8971 -13.8897 -13.8897 -13.8846 -13.8846 -5.1208 -5.1208 -0.2872 -0.2872 5.2337 5.2337 5.2850 5.2850 7.1062 7.1062 7.9458 7.9458 8.7835 8.7835 9.1328 9.1328 15.0698 15.0698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2046 PWs) bands (ev): -14.9312 -14.9312 -14.9301 -14.9301 -13.8970 -13.8970 -13.8918 -13.8918 -13.8897 -13.8897 -5.8161 -5.8161 1.5941 1.5941 5.0463 5.0463 5.1516 5.1516 5.5809 5.5809 10.3617 10.3617 10.9067 10.9067 11.0786 11.0786 13.5265 13.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2029 PWs) bands (ev): -14.9305 -14.9305 -14.9305 -14.9305 -13.8967 -13.8967 -13.8917 -13.8917 -13.8897 -13.8897 -5.7712 -5.7712 1.5561 1.5561 4.7620 4.7620 4.8759 4.8759 6.0574 6.0574 9.4683 9.4683 11.3275 11.3275 11.7068 11.7068 12.5102 12.5102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2037 PWs) bands (ev): -14.9307 -14.9307 -14.9286 -14.9286 -13.8953 -13.8953 -13.8927 -13.8927 -13.8873 -13.8873 -5.4932 -5.4932 0.8495 0.8495 4.6502 4.6502 4.7728 4.7728 6.2741 6.2741 8.7620 8.7620 10.6456 10.6456 10.9881 10.9881 12.6911 12.6911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2044 PWs) bands (ev): -14.9308 -14.9308 -14.9267 -14.9267 -13.8961 -13.8961 -13.8906 -13.8906 -13.8854 -13.8854 -5.1364 -5.1364 0.0576 0.0576 4.5917 4.5917 4.7718 4.7718 6.1880 6.1880 8.6477 8.6477 9.8429 9.8429 10.2173 10.2173 13.6835 13.6835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2054 PWs) bands (ev): -14.9308 -14.9308 -14.9260 -14.9260 -13.8964 -13.8964 -13.8891 -13.8891 -13.8856 -13.8856 -5.0059 -5.0059 -0.2159 -0.2159 4.2710 4.2710 5.0535 5.0535 6.5638 6.5638 8.2558 8.2558 9.2209 9.2209 10.3193 10.3193 15.1001 15.1001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2045 PWs) bands (ev): -14.9308 -14.9308 -14.9271 -14.9271 -13.8952 -13.8952 -13.8913 -13.8913 -13.8864 -13.8864 -5.2498 -5.2498 0.2314 0.2314 4.1827 4.1827 5.3367 5.3367 6.9631 6.9631 8.0970 8.0970 9.1275 9.1275 10.7717 10.7717 14.4166 14.4167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2055 PWs) bands (ev): -14.9310 -14.9310 -14.9289 -14.9289 -13.8953 -13.8953 -13.8926 -13.8926 -13.8883 -13.8883 -5.6081 -5.6081 1.0078 1.0078 4.5133 4.5133 5.3485 5.3485 6.3429 6.3429 9.1570 9.1570 9.7956 9.7956 11.1587 11.1587 13.8695 13.8700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2039 PWs) bands (ev): -14.9312 -14.9312 -14.9277 -14.9277 -13.8958 -13.8958 -13.8918 -13.8918 -13.8869 -13.8869 -5.4668 -5.4668 0.5088 0.5088 5.1348 5.1348 5.2119 5.2119 6.3819 6.3819 9.0219 9.0219 9.5705 9.5705 9.8637 9.8637 13.9584 13.9584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2037 PWs) bands (ev): -14.9307 -14.9307 -14.9286 -14.9286 -13.8953 -13.8953 -13.8927 -13.8927 -13.8873 -13.8873 -5.4932 -5.4932 0.8495 0.8495 4.6502 4.6502 4.7728 4.7728 6.2741 6.2741 8.7620 8.7620 10.6456 10.6456 10.9881 10.9881 12.6911 12.6911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2036 PWs) bands (ev): -14.9296 -14.9296 -14.9291 -14.9291 -13.8950 -13.8950 -13.8945 -13.8945 -13.8849 -13.8849 -5.3148 -5.3148 0.9456 0.9456 4.2277 4.2277 4.3511 4.3511 5.0725 5.0725 9.7342 9.7342 11.4004 11.4004 11.5242 11.5242 11.9028 11.9028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2051 PWs) bands (ev): -14.9298 -14.9298 -14.9278 -14.9278 -13.8961 -13.8961 -13.8936 -13.8936 -13.8830 -13.8830 -5.0360 -5.0360 0.6534 0.6534 3.6449 3.6449 4.1960 4.1960 4.6887 4.6887 10.3815 10.3815 11.0724 11.0724 11.3647 11.3647 12.2608 12.2608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2048 PWs) bands (ev): -14.9298 -14.9298 -14.9270 -14.9270 -13.8962 -13.8962 -13.8908 -13.8908 -13.8845 -13.8845 -4.8697 -4.8697 0.3032 0.3032 3.0387 3.0387 4.4421 4.4421 5.2696 5.2696 9.7961 9.7961 10.4116 10.4116 11.5387 11.5387 13.3826 13.3826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2049 PWs) bands (ev): -14.9301 -14.9301 -14.9268 -14.9268 -13.8951 -13.8951 -13.8891 -13.8891 -13.8874 -13.8874 -4.9762 -4.9762 0.1531 0.1531 3.2433 3.2433 4.9362 4.9362 6.1717 6.1717 8.8444 8.8444 9.5415 9.5415 11.3741 11.3741 15.4407 15.4408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2045 PWs) bands (ev): -14.9308 -14.9308 -14.9271 -14.9271 -13.8952 -13.8952 -13.8913 -13.8913 -13.8864 -13.8864 -5.2498 -5.2498 0.2314 0.2314 4.1827 4.1827 5.3367 5.3367 6.9631 6.9631 8.0970 8.0970 9.1275 9.1275 10.7717 10.7717 14.4166 14.4167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2054 PWs) bands (ev): -14.9313 -14.9313 -14.9258 -14.9258 -13.8971 -13.8971 -13.8897 -13.8897 -13.8846 -13.8846 -5.1208 -5.1208 -0.2872 -0.2872 5.2337 5.2337 5.2850 5.2850 7.1062 7.1062 7.9458 7.9458 8.7835 8.7835 9.1328 9.1328 15.0698 15.0698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2044 PWs) bands (ev): -14.9308 -14.9308 -14.9267 -14.9267 -13.8961 -13.8961 -13.8906 -13.8906 -13.8854 -13.8854 -5.1364 -5.1364 0.0576 0.0576 4.5917 4.5917 4.7718 4.7718 6.1880 6.1880 8.6477 8.6477 9.8429 9.8429 10.2173 10.2173 13.6835 13.6835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2051 PWs) bands (ev): -14.9298 -14.9298 -14.9278 -14.9278 -13.8961 -13.8961 -13.8936 -13.8936 -13.8830 -13.8830 -5.0360 -5.0360 0.6534 0.6534 3.6449 3.6449 4.1960 4.1960 4.6887 4.6887 10.3815 10.3815 11.0724 11.0724 11.3647 11.3647 12.2608 12.2608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2064 PWs) bands (ev): -14.9296 -14.9296 -14.9279 -14.9279 -13.8980 -13.8980 -13.8945 -13.8945 -13.8801 -13.8801 -4.8878 -4.8878 1.1823 1.1823 2.7831 2.7831 3.8508 3.8508 3.9753 3.9753 10.8093 10.8093 11.7390 11.7390 12.1140 12.1140 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 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 ( 2052 PWs) bands (ev): -14.9295 -14.9295 -14.9277 -14.9277 -13.8977 -13.8977 -13.8936 -13.8936 -13.8808 -13.8808 -4.8121 -4.8121 1.0758 1.0758 2.3208 2.3208 3.9913 3.9913 4.3143 4.3143 10.7730 10.7730 11.5647 11.5647 12.1535 12.1535 12.2998 12.2998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2048 PWs) bands (ev): -14.9298 -14.9298 -14.9270 -14.9270 -13.8962 -13.8962 -13.8908 -13.8908 -13.8845 -13.8845 -4.8697 -4.8697 0.3032 0.3032 3.0387 3.0387 4.4421 4.4421 5.2696 5.2696 9.7961 9.7961 10.4116 10.4116 11.5387 11.5387 13.3826 13.3826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2054 PWs) bands (ev): -14.9308 -14.9308 -14.9260 -14.9260 -13.8964 -13.8964 -13.8891 -13.8891 -13.8856 -13.8856 -5.0059 -5.0059 -0.2159 -0.2159 4.2710 4.2710 5.0535 5.0535 6.5638 6.5638 8.2558 8.2558 9.2209 9.2209 10.3193 10.3193 15.1001 15.1001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2037 PWs) bands (ev): -14.9307 -14.9307 -14.9286 -14.9286 -13.8953 -13.8953 -13.8927 -13.8927 -13.8873 -13.8873 -5.4932 -5.4932 0.8495 0.8495 4.6502 4.6502 4.7728 4.7728 6.2741 6.2741 8.7620 8.7620 10.6456 10.6456 10.9881 10.9881 12.6911 12.6911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2055 PWs) bands (ev): -14.9310 -14.9310 -14.9289 -14.9289 -13.8953 -13.8953 -13.8926 -13.8926 -13.8883 -13.8883 -5.6081 -5.6081 1.0078 1.0078 4.5133 4.5133 5.3485 5.3485 6.3429 6.3429 9.1570 9.1570 9.7956 9.7956 11.1587 11.1587 13.8695 13.8695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2050 PWs) bands (ev): -14.9303 -14.9303 -14.9277 -14.9277 -13.8949 -13.8949 -13.8926 -13.8926 -13.8857 -13.8857 -5.2080 -5.2080 0.4898 0.4898 3.9208 3.9208 4.6937 4.6937 5.9467 5.9467 9.0841 9.0841 10.1657 10.1657 11.1284 11.1284 13.1543 13.1543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2046 PWs) bands (ev): -14.9301 -14.9301 -14.9268 -14.9268 -13.8959 -13.8959 -13.8895 -13.8895 -13.8861 -13.8861 -4.9430 -4.9430 0.1654 0.1654 3.5793 3.5793 4.1163 4.1163 6.2571 6.2571 8.6951 8.6951 10.4434 10.4434 11.1563 11.1563 14.1376 14.1376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2044 PWs) bands (ev): -14.9308 -14.9308 -14.9267 -14.9267 -13.8961 -13.8961 -13.8906 -13.8906 -13.8854 -13.8854 -5.1364 -5.1364 0.0576 0.0576 4.5917 4.5917 4.7718 4.7718 6.1880 6.1880 8.6477 8.6477 9.8429 9.8429 10.2173 10.2173 13.6835 13.6835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2045 PWs) bands (ev): -14.9308 -14.9308 -14.9271 -14.9271 -13.8952 -13.8952 -13.8913 -13.8913 -13.8864 -13.8864 -5.2498 -5.2498 0.2314 0.2314 4.1827 4.1827 5.3367 5.3367 6.9631 6.9631 8.0970 8.0970 9.1275 9.1275 10.7717 10.7717 14.4166 14.4167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2050 PWs) bands (ev): -14.9303 -14.9303 -14.9277 -14.9277 -13.8949 -13.8949 -13.8926 -13.8926 -13.8857 -13.8857 -5.2080 -5.2080 0.4898 0.4898 3.9208 3.9208 4.6937 4.6937 5.9467 5.9467 9.0841 9.0841 10.1657 10.1657 11.1284 11.1284 13.1543 13.1543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2051 PWs) bands (ev): -14.9298 -14.9298 -14.9278 -14.9278 -13.8961 -13.8961 -13.8936 -13.8936 -13.8830 -13.8830 -5.0360 -5.0360 0.6534 0.6534 3.6449 3.6449 4.1960 4.1960 4.6887 4.6887 10.3815 10.3815 11.0724 11.0724 11.3647 11.3647 12.2608 12.2608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2052 PWs) bands (ev): -14.9295 -14.9295 -14.9276 -14.9276 -13.8970 -13.8970 -13.8922 -13.8922 -13.8827 -13.8827 -4.8550 -4.8550 0.7324 0.7324 2.8755 2.8755 3.5136 3.5136 5.2501 5.2501 10.1632 10.1632 11.1216 11.1216 11.7342 11.7342 13.0591 13.0591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2056 PWs) bands (ev): -14.9294 -14.9294 -14.9273 -14.9273 -13.8968 -13.8968 -13.8890 -13.8890 -13.8857 -13.8857 -4.8123 -4.8123 0.5313 0.5313 2.7906 2.7906 3.4655 3.4655 6.0593 6.0593 9.1290 9.1290 11.2082 11.2082 11.7086 11.7086 14.0217 14.0217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2046 PWs) bands (ev): -14.9301 -14.9301 -14.9268 -14.9268 -13.8959 -13.8959 -13.8895 -13.8895 -13.8861 -13.8861 -4.9430 -4.9430 0.1654 0.1654 3.5793 3.5793 4.1163 4.1163 6.2571 6.2571 8.6951 8.6951 10.4434 10.4434 11.1563 11.1563 14.1376 14.1376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2054 PWs) bands (ev): -14.9308 -14.9308 -14.9260 -14.9260 -13.8964 -13.8964 -13.8891 -13.8891 -13.8856 -13.8856 -5.0059 -5.0059 -0.2159 -0.2159 4.2710 4.2710 5.0535 5.0535 6.5638 6.5638 8.2558 8.2558 9.2209 9.2209 10.3193 10.3193 15.1001 15.1001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2046 PWs) bands (ev): -14.9301 -14.9301 -14.9268 -14.9268 -13.8959 -13.8959 -13.8895 -13.8895 -13.8861 -13.8861 -4.9430 -4.9430 0.1654 0.1654 3.5793 3.5793 4.1163 4.1163 6.2571 6.2571 8.6951 8.6951 10.4434 10.4434 11.1563 11.1563 14.1376 14.1376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2052 PWs) bands (ev): -14.9295 -14.9295 -14.9276 -14.9276 -13.8970 -13.8970 -13.8922 -13.8922 -13.8827 -13.8827 -4.8550 -4.8550 0.7324 0.7324 2.8755 2.8755 3.5136 3.5136 5.2501 5.2501 10.1632 10.1632 11.1216 11.1216 11.7342 11.7342 13.0591 13.0591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2052 PWs) bands (ev): -14.9295 -14.9295 -14.9277 -14.9277 -13.8977 -13.8977 -13.8936 -13.8936 -13.8808 -13.8808 -4.8121 -4.8121 1.0758 1.0758 2.3208 2.3208 3.9913 3.9913 4.3143 4.3143 10.7730 10.7730 11.5647 11.5647 12.1535 12.1535 12.2998 12.2998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2048 PWs) bands (ev): -14.9298 -14.9298 -14.9270 -14.9270 -13.8962 -13.8962 -13.8908 -13.8908 -13.8845 -13.8845 -4.8697 -4.8697 0.3032 0.3032 3.0387 3.0387 4.4421 4.4421 5.2696 5.2696 9.7961 9.7961 10.4116 10.4116 11.5387 11.5387 13.3826 13.3826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2046 PWs) bands (ev): -14.9301 -14.9301 -14.9268 -14.9268 -13.8959 -13.8959 -13.8895 -13.8895 -13.8861 -13.8861 -4.9430 -4.9430 0.1654 0.1654 3.5793 3.5793 4.1163 4.1163 6.2571 6.2571 8.6951 8.6951 10.4434 10.4434 11.1563 11.1563 14.1376 14.1376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2049 PWs) bands (ev): -14.9301 -14.9301 -14.9268 -14.9268 -13.8951 -13.8951 -13.8891 -13.8891 -13.8874 -13.8874 -4.9762 -4.9762 0.1531 0.1531 3.2433 3.2433 4.9362 4.9362 6.1717 6.1717 8.8444 8.8444 9.5415 9.5415 11.3741 11.3741 15.4408 15.4411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2056 PWs) bands (ev): -14.9294 -14.9294 -14.9273 -14.9273 -13.8968 -13.8968 -13.8890 -13.8890 -13.8857 -13.8857 -4.8123 -4.8123 0.5313 0.5313 2.7906 2.7906 3.4655 3.4655 6.0593 6.0593 9.1290 9.1290 11.2082 11.2082 11.7086 11.7086 14.0217 14.0217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3862 ev ! total energy = -183.90779651 Ry Harris-Foulkes estimate = -183.90779651 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -65.09918646 Ry hartree contribution = 44.18723790 Ry xc contribution = -53.03606778 Ry ewald contribution = -109.95978017 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SnS.save init_run : 0.48s CPU 0.55s WALL ( 1 calls) electrons : 12.51s CPU 12.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.38s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.01s CPU 10.30s WALL ( 9 calls) sum_band : 2.18s CPU 2.22s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.02s WALL ( 9 calls) newd : 0.29s CPU 0.30s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 836 calls) cegterg : 9.53s CPU 9.73s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.79s WALL ( 396 calls) addusdens : 0.15s CPU 0.15s WALL ( 9 calls) Called by *egterg: h_psi : 5.97s CPU 6.05s WALL ( 1404 calls) s_psi : 0.26s CPU 0.26s WALL ( 1404 calls) g_psi : 0.02s CPU 0.01s WALL ( 964 calls) cdiaghg : 2.94s CPU 3.03s WALL ( 1316 calls) cegterg:over : 0.22s CPU 0.23s WALL ( 964 calls) cegterg:upda : 0.21s CPU 0.17s WALL ( 964 calls) cegterg:last : 0.08s CPU 0.08s WALL ( 396 calls) cdiaghg:chol : 0.15s CPU 0.17s WALL ( 1316 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1316 calls) cdiaghg:para : 0.20s CPU 0.22s WALL ( 2632 calls) Called by h_psi: h_psi:vloc : 5.30s CPU 5.44s WALL ( 1404 calls) h_psi:vnl : 0.66s CPU 0.60s WALL ( 1404 calls) add_vuspsi : 0.31s CPU 0.35s WALL ( 1404 calls) General routines calbec : 0.42s CPU 0.33s WALL ( 1800 calls) fft : 0.05s CPU 0.05s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 5.89s CPU 6.05s WALL ( 135796 calls) interpolate : 0.02s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 3.06s CPU 3.15s WALL ( 136141 calls) PWSCF : 15.50s CPU 20.97s WALL This run was terminated on: 21:16:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=