Program PWSCF v.5.1.1 starts on 20Oct2015 at 6: 1: 8 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 19 5 2280 752 115 Max 41 20 6 2287 778 124 Sum 1945 931 265 109561 36533 5647 bravais-lattice index = 14 lattice parameter (alat) = 8.1413 a.u. unit-cell volume = 742.5797 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.141318 celldm(2)= 1.000000 celldm(3)= 1.589016 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 1.589016 ) 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 0.629320 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Sc 11.00 44.95590 Sc( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7945081 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7945081 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7945081 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7945081 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7945081 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7945081 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1573300), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3146601), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1573300), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3146601), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1573300), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3146601), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1573300), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3146601), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1573300), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3146601), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1573300), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3146601), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1573300), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3146601), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1573300), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3146601), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 109561 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 36533 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 212, 62) NL pseudopotentials 0.27 Mb ( 106, 164) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2287) G-vector shells 0.01 Mb ( 1100) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 212, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.99325, renormalised to 52.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 48.4 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 57.9 secs total energy = -389.70193435 Ry Harris-Foulkes estimate = -389.95920591 Ry estimated scf accuracy < 0.59096012 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.0 total cpu time spent up to now is 69.9 secs total energy = -389.85954303 Ry Harris-Foulkes estimate = -389.89077920 Ry estimated scf accuracy < 0.09909617 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 3.8 total cpu time spent up to now is 79.1 secs total energy = -389.85363963 Ry Harris-Foulkes estimate = -389.86890841 Ry estimated scf accuracy < 0.03231593 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 5.4 total cpu time spent up to now is 94.5 secs total energy = -389.87027170 Ry Harris-Foulkes estimate = -389.88020583 Ry estimated scf accuracy < 0.04741144 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 107.9 secs total energy = -389.85844868 Ry Harris-Foulkes estimate = -389.87127310 Ry estimated scf accuracy < 0.02523307 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 5.5 total cpu time spent up to now is 124.2 secs total energy = -389.87092924 Ry Harris-Foulkes estimate = -389.87363575 Ry estimated scf accuracy < 0.01423100 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 1.1 total cpu time spent up to now is 131.0 secs total energy = -389.86609562 Ry Harris-Foulkes estimate = -389.87120342 Ry estimated scf accuracy < 0.00830049 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 5.7 total cpu time spent up to now is 148.9 secs total energy = -389.86975402 Ry Harris-Foulkes estimate = -389.87218990 Ry estimated scf accuracy < 0.00822426 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 1.0 total cpu time spent up to now is 155.3 secs total energy = -389.86894262 Ry Harris-Foulkes estimate = -389.87006093 Ry estimated scf accuracy < 0.00294601 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 6.0 total cpu time spent up to now is 172.1 secs total energy = -389.87043376 Ry Harris-Foulkes estimate = -389.87046071 Ry estimated scf accuracy < 0.00060797 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 1.9 total cpu time spent up to now is 179.0 secs total energy = -389.87032242 Ry Harris-Foulkes estimate = -389.87044767 Ry estimated scf accuracy < 0.00054560 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.5 total cpu time spent up to now is 186.4 secs total energy = -389.87032447 Ry Harris-Foulkes estimate = -389.87034753 Ry estimated scf accuracy < 0.00017844 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 4.5 total cpu time spent up to now is 199.3 secs total energy = -389.87032031 Ry Harris-Foulkes estimate = -389.87033646 Ry estimated scf accuracy < 0.00008004 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 4.8 total cpu time spent up to now is 208.7 secs total energy = -389.87032650 Ry Harris-Foulkes estimate = -389.87033108 Ry estimated scf accuracy < 0.00001363 Ry iteration # 15 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 5.6 total cpu time spent up to now is 223.8 secs total energy = -389.87033260 Ry Harris-Foulkes estimate = -389.87033236 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 6.4 total cpu time spent up to now is 243.3 secs total energy = -389.87033244 Ry Harris-Foulkes estimate = -389.87033317 Ry estimated scf accuracy < 0.00000245 Ry iteration # 17 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 5.5 total cpu time spent up to now is 261.5 secs total energy = -389.87033257 Ry Harris-Foulkes estimate = -389.87033264 Ry estimated scf accuracy < 0.00000021 Ry iteration # 18 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 268.0 secs total energy = -389.87033258 Ry Harris-Foulkes estimate = -389.87033258 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 5.0 total cpu time spent up to now is 277.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4625 PWs) bands (ev): -37.6212 -37.6212 -37.6098 -37.6098 -16.6141 -16.6141 -16.5781 -16.5781 -16.1312 -16.1312 -16.0957 -16.0957 -16.0799 -16.0799 -16.0378 -16.0378 1.1131 1.1131 2.5464 2.5464 5.4587 5.4587 5.6664 5.6664 5.8128 5.8128 6.4521 6.4521 6.6415 6.6415 6.7156 6.7156 6.7349 6.7349 7.1648 7.1648 7.2387 7.2387 7.8095 7.8095 8.3777 8.3777 10.9588 10.9588 11.1834 11.1834 12.3510 12.3510 13.1164 13.1164 13.2951 13.2951 13.3154 13.3154 13.3863 13.3863 13.5127 13.5127 13.7861 13.7861 13.9406 13.9406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1573 ( 4565 PWs) bands (ev): -37.6196 -37.6196 -37.6114 -37.6114 -16.6074 -16.6074 -16.5821 -16.5821 -16.1189 -16.1189 -16.0933 -16.0933 -16.0822 -16.0822 -16.0529 -16.0529 1.2853 1.2853 2.2895 2.2895 5.4865 5.4865 5.6327 5.6327 5.8270 5.8270 6.0994 6.0994 6.5251 6.5251 6.6688 6.6688 7.1182 7.1182 7.2257 7.2257 7.2446 7.2446 7.6928 7.6928 9.0644 9.0644 11.2425 11.2425 11.4674 11.4674 12.1143 12.1143 12.8325 12.8325 12.9329 12.9329 12.9360 12.9360 13.2724 13.2724 13.3443 13.3443 13.4411 13.4411 13.8494 13.8494 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3147 ( 4542 PWs) bands (ev): -37.6155 -37.6155 -37.6155 -37.6155 -16.5934 -16.5934 -16.5934 -16.5934 -16.0877 -16.0877 -16.0877 -16.0877 -16.0874 -16.0874 -16.0874 -16.0874 1.7457 1.7457 1.7457 1.7457 5.5567 5.5567 5.5567 5.5567 5.8837 5.8837 5.8837 5.8837 6.5804 6.5804 6.5804 6.5804 7.2003 7.2003 7.2003 7.2003 7.4514 7.4514 7.4514 7.4514 10.6281 10.6281 10.6281 10.6281 11.9777 11.9777 11.9777 11.9777 12.1623 12.1623 12.1623 12.1623 13.0919 13.0919 13.0919 13.0919 13.5737 13.5737 13.5740 13.5743 13.5851 13.5851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4570 PWs) bands (ev): -37.6210 -37.6210 -37.6096 -37.6096 -16.6148 -16.6145 -16.5801 -16.5794 -16.1315 -16.1308 -16.0985 -16.0985 -16.0821 -16.0821 -16.0387 -16.0378 1.3181 1.3207 2.6184 2.6214 5.5134 5.5200 5.6611 5.6709 5.8040 5.8851 6.2608 6.4713 6.6240 6.6241 6.6823 6.7781 6.9611 6.9657 7.1868 7.2050 7.2603 7.2675 7.8563 7.8921 8.2419 8.4975 10.2070 10.2959 10.9741 10.9827 11.8278 11.9235 12.1115 12.3210 12.3927 12.4412 12.9435 12.9666 13.4962 13.5279 13.6614 13.6770 14.3811 14.4163 14.4905 14.4997 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 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 0.1573 ( 4570 PWs) bands (ev): -37.6194 -37.6193 -37.6113 -37.6112 -16.6084 -16.6081 -16.5839 -16.5833 -16.1195 -16.1188 -16.0961 -16.0961 -16.0845 -16.0845 -16.0538 -16.0529 1.4808 1.4827 2.3977 2.3998 5.5174 5.5260 5.6261 5.6320 5.8058 5.8964 5.9972 6.1527 6.5963 6.5988 6.6455 6.7207 7.1168 7.1784 7.1790 7.2314 7.3270 7.3474 7.7508 7.7572 9.0413 9.0437 10.4299 10.6202 11.1529 11.2030 11.2805 11.4197 12.1349 12.1925 12.3776 12.3918 13.0172 13.0246 13.4476 13.4717 13.5380 13.5413 14.0172 14.1165 14.1704 14.1970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3147 ( 4558 PWs) bands (ev): -37.6153 -37.6153 -37.6153 -37.6153 -16.5949 -16.5949 -16.5944 -16.5944 -16.0911 -16.0911 -16.0906 -16.0906 -16.0874 -16.0874 -16.0870 -16.0870 1.9099 1.9099 1.9099 1.9099 5.5545 5.5545 5.5583 5.5583 5.8403 5.8403 5.9523 5.9523 6.6016 6.6016 6.6283 6.6283 7.1578 7.1578 7.2467 7.2467 7.5165 7.5165 7.5347 7.5347 10.2026 10.2026 10.4727 10.4727 11.1337 11.1337 11.5270 11.5270 11.7702 11.7702 11.8326 11.8326 13.2944 13.2944 13.2980 13.2980 13.6748 13.6748 13.6917 13.6917 13.8352 13.8352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4584 PWs) bands (ev): -37.6205 -37.6205 -37.6093 -37.6092 -16.6163 -16.6160 -16.5839 -16.5831 -16.1320 -16.1312 -16.1051 -16.1050 -16.0872 -16.0872 -16.0399 -16.0389 1.8638 1.8709 2.7823 2.7870 5.5416 5.6282 5.7067 5.7070 5.9012 5.9877 6.1434 6.4988 6.6011 6.7385 6.7770 6.8441 7.1350 7.1575 7.2021 7.3360 7.3633 7.4124 7.8440 7.8546 8.3335 8.7767 9.1620 9.1967 10.0427 10.1288 10.7561 10.7754 11.2455 11.3458 11.5782 11.7903 12.7608 12.7824 13.4989 13.5629 13.7815 13.7899 14.3085 14.3120 14.4592 14.4949 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 0.4786 0.1574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1573 ( 4563 PWs) bands (ev): -37.6189 -37.6188 -37.6109 -37.6108 -16.6103 -16.6099 -16.5875 -16.5867 -16.1202 -16.1192 -16.1026 -16.1024 -16.0897 -16.0896 -16.0546 -16.0537 1.9955 2.0012 2.6544 2.6569 5.5200 5.5887 5.6436 5.6545 5.8661 5.9812 6.0028 6.2664 6.6558 6.6993 6.7371 6.7779 7.1477 7.2216 7.2350 7.3117 7.4392 7.5377 7.8484 7.8601 8.6003 8.6542 9.6020 9.6726 9.8472 10.0084 10.8543 10.8955 11.2166 11.2887 11.8289 11.9146 12.8895 12.8943 13.2627 13.3578 13.7562 13.7790 14.2025 14.2117 14.3758 14.3798 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3147 ( 4570 PWs) bands (ev): -37.6149 -37.6149 -37.6148 -37.6148 -16.5977 -16.5977 -16.5971 -16.5971 -16.0976 -16.0976 -16.0970 -16.0970 -16.0874 -16.0874 -16.0870 -16.0870 2.3249 2.3249 2.3268 2.3268 5.5346 5.5346 5.5517 5.5517 5.8978 5.8978 6.0727 6.0727 6.6851 6.6851 6.6886 6.6886 7.1865 7.1865 7.3075 7.3075 7.6392 7.6392 7.7042 7.7042 9.0711 9.0711 9.1329 9.1329 10.9146 10.9146 11.0235 11.0235 11.2809 11.2809 11.3068 11.3068 13.1501 13.1501 13.1977 13.1977 13.8742 13.8742 13.8978 13.8978 14.2624 14.2625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4568 PWs) bands (ev): -37.6201 -37.6201 -37.6089 -37.6089 -16.6175 -16.6174 -16.5867 -16.5863 -16.1322 -16.1318 -16.1102 -16.1102 -16.0911 -16.0911 -16.0403 -16.0399 2.4763 2.4857 2.8713 2.8777 5.5503 5.6421 5.7263 5.7479 6.0917 6.1299 6.1857 6.4168 6.4387 6.6507 6.9512 6.9923 7.2164 7.2456 7.3820 7.4708 7.5714 7.6000 7.6228 7.8283 8.1794 8.2819 8.6246 8.6288 9.4395 9.5696 10.5182 10.5292 10.5446 10.5991 10.9769 11.1204 12.7519 12.7579 13.3113 13.3532 13.9367 13.9376 13.9623 13.9819 14.1710 14.1807 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 0.6373 0.5319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1573 ( 4583 PWs) bands (ev): -37.6185 -37.6185 -37.6106 -37.6106 -16.6118 -16.6116 -16.5901 -16.5897 -16.1207 -16.1202 -16.1077 -16.1076 -16.0936 -16.0935 -16.0549 -16.0545 2.5546 2.5620 2.8419 2.8456 5.5328 5.5960 5.6797 5.6825 6.0823 6.1383 6.1635 6.4067 6.5119 6.6210 6.7536 6.8266 7.2415 7.2645 7.3013 7.4284 7.6031 7.6907 7.8173 7.8582 8.0273 8.0689 8.4109 8.4126 10.0342 10.1510 10.5476 10.5608 10.5683 10.6142 11.2970 11.3783 12.9243 12.9276 13.2662 13.3110 13.9634 13.9780 14.0717 14.0752 14.1453 14.1515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3147 ( 4560 PWs) bands (ev): -37.6145 -37.6145 -37.6145 -37.6145 -16.5997 -16.5997 -16.5994 -16.5994 -16.1025 -16.1025 -16.1023 -16.1023 -16.0872 -16.0872 -16.0870 -16.0870 2.7233 2.7233 2.7256 2.7256 5.5606 5.5606 5.5824 5.5824 6.1110 6.1110 6.2739 6.2739 6.5977 6.5977 6.6374 6.6374 7.2749 7.2749 7.3417 7.3417 7.7507 7.7507 7.8152 7.8152 8.0930 8.0930 8.1018 8.1018 10.5371 10.5371 10.5525 10.5525 11.1271 11.1271 11.1335 11.1335 13.2814 13.2814 13.3132 13.3132 14.0342 14.0342 14.0436 14.0436 14.2552 14.2554 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 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 ( 4557 PWs) bands (ev): -37.6207 -37.6206 -37.6094 -37.6093 -16.6159 -16.6155 -16.5828 -16.5819 -16.1318 -16.1310 -16.1032 -16.1031 -16.0860 -16.0857 -16.0396 -16.0385 1.6949 1.7007 2.7397 2.7436 5.5737 5.5937 5.6566 5.7476 5.8341 5.9531 6.1609 6.4610 6.6462 6.7014 6.7145 6.8619 7.0644 7.1232 7.2299 7.2839 7.3226 7.3627 7.8730 7.9334 8.2597 8.7051 9.5011 9.6086 10.3823 10.4106 10.4693 10.5633 11.6844 11.7369 11.9568 12.1649 12.7829 12.8070 13.5734 13.6008 13.6758 13.7058 14.2782 14.4294 14.5265 14.5309 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 0.1528 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1573 ( 4569 PWs) bands (ev): -37.6190 -37.6190 -37.6110 -37.6110 -16.6098 -16.6094 -16.5865 -16.5857 -16.1200 -16.1190 -16.1007 -16.1006 -16.0884 -16.0882 -16.0545 -16.0535 1.8375 1.8420 2.5831 2.5853 5.5361 5.5621 5.6648 5.6655 5.8097 5.9148 6.0125 6.2028 6.6553 6.6951 6.7064 6.7756 7.1398 7.1684 7.2497 7.2785 7.4259 7.4607 7.8336 7.8373 8.8451 8.8731 9.8380 10.0733 10.1246 10.1862 10.6290 10.6703 11.5556 11.5944 12.0503 12.1221 12.9864 12.9919 13.4344 13.4893 13.5416 13.5429 14.1857 14.1917 14.3706 14.4067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3147 ( 4570 PWs) bands (ev): -37.6150 -37.6150 -37.6150 -37.6150 -16.5970 -16.5970 -16.5962 -16.5962 -16.0958 -16.0958 -16.0949 -16.0949 -16.0877 -16.0877 -16.0870 -16.0870 2.2013 2.2013 2.2027 2.2027 5.5060 5.5060 5.6166 5.6166 5.8271 5.8271 6.0394 6.0394 6.6670 6.6670 6.6878 6.6878 7.1682 7.1682 7.2867 7.2867 7.5899 7.5899 7.6766 7.6766 9.4255 9.4255 9.5839 9.5839 10.7979 10.7979 11.1568 11.1568 11.2746 11.2746 11.4620 11.4620 13.3290 13.3290 13.4217 13.4217 13.5973 13.5973 13.6862 13.6862 14.2771 14.2771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4569 PWs) bands (ev): -37.6202 -37.6202 -37.6090 -37.6090 -16.6172 -16.6170 -16.5861 -16.5855 -16.1320 -16.1314 -16.1092 -16.1088 -16.0906 -16.0901 -16.0405 -16.0397 2.2883 2.2985 2.8790 2.8841 5.5957 5.6773 5.7273 5.8492 5.9969 6.0409 6.1491 6.4924 6.5680 6.7449 6.8433 6.9240 7.1477 7.1660 7.2979 7.4347 7.4524 7.5046 7.7198 7.8490 8.3563 8.5936 8.9939 9.0376 9.2335 9.3965 9.8305 9.9910 10.9015 10.9452 11.3550 11.5564 12.8363 12.8559 13.4775 13.5120 13.7711 13.7914 13.9719 14.0543 14.3721 14.3932 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 0.0035 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1573 ( 4570 PWs) bands (ev): -37.6186 -37.6185 -37.6107 -37.6106 -16.6115 -16.6112 -16.5895 -16.5889 -16.1204 -16.1196 -16.1066 -16.1062 -16.0931 -16.0926 -16.0551 -16.0544 2.3889 2.3972 2.8173 2.8197 5.5663 5.6180 5.7372 5.7673 5.9160 5.9653 6.1247 6.3359 6.6139 6.7350 6.7706 6.8452 7.1533 7.2062 7.3202 7.4135 7.5315 7.6118 7.8217 7.8797 8.2591 8.3623 8.7669 8.8044 9.7368 9.9163 10.0876 10.3236 10.8034 10.8667 11.5040 11.6340 12.9787 12.9971 13.3688 13.4127 13.7533 13.7862 14.1081 14.1450 14.2767 14.2969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3147 ( 4568 PWs) bands (ev): -37.6146 -37.6146 -37.6146 -37.6146 -16.5998 -16.5998 -16.5983 -16.5983 -16.1015 -16.1015 -16.0999 -16.0999 -16.0882 -16.0882 -16.0873 -16.0873 2.6214 2.6214 2.6254 2.6254 5.5453 5.5453 5.6725 5.6725 5.9175 5.9175 6.1724 6.1724 6.6666 6.6666 6.7589 6.7589 7.1957 7.1957 7.3814 7.3814 7.6536 7.6536 7.8581 7.8581 8.3988 8.3988 8.4503 8.4503 10.1949 10.1949 10.4913 10.4913 11.1770 11.1770 11.2711 11.2711 13.2139 13.2139 13.2773 13.2773 13.9120 13.9120 13.9531 13.9531 14.3814 14.3820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4568 PWs) bands (ev): -37.6200 -37.6200 -37.6089 -37.6088 -16.6178 -16.6178 -16.5873 -16.5872 -16.1319 -16.1318 -16.1118 -16.1113 -16.0927 -16.0921 -16.0406 -16.0403 2.6756 2.6804 2.8845 2.8861 5.7108 5.7194 5.7536 5.8464 6.0544 6.1931 6.2066 6.3390 6.5481 6.6007 6.9537 6.9776 7.1504 7.2580 7.4973 7.5187 7.5873 7.6315 7.6694 7.6870 7.9226 8.2246 8.3831 8.5145 9.2924 9.3169 10.0506 10.3498 10.4356 10.5325 10.8486 11.0459 12.9643 12.9693 13.2996 13.3458 13.7561 13.7770 13.9576 13.9862 14.2715 14.2842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1573 ( 4570 PWs) bands (ev): -37.6184 -37.6183 -37.6105 -37.6105 -16.6121 -16.6121 -16.5906 -16.5905 -16.1203 -16.1202 -16.1092 -16.1087 -16.0952 -16.0946 -16.0552 -16.0550 2.7316 2.7354 2.8845 2.8851 5.6610 5.6873 5.7367 5.7872 6.0278 6.1803 6.2985 6.3387 6.5161 6.5703 6.7567 6.7908 7.1500 7.2659 7.4458 7.4726 7.5839 7.6395 7.7454 7.7835 7.9403 8.0536 8.2268 8.3467 9.5876 9.6308 10.2905 10.3293 10.4873 10.7150 11.1424 11.2698 13.0783 13.0920 13.3228 13.3232 13.7889 13.8002 13.9745 13.9805 14.3298 14.3365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3147 ( 4576 PWs) bands (ev): -37.6144 -37.6144 -37.6144 -37.6144 -16.6010 -16.6010 -16.5993 -16.5993 -16.1041 -16.1041 -16.1021 -16.1021 -16.0884 -16.0884 -16.0875 -16.0875 2.8348 2.8348 2.8401 2.8401 5.6322 5.6322 5.7063 5.7063 6.1005 6.1005 6.3905 6.3905 6.5163 6.5163 6.5745 6.5745 7.1891 7.1891 7.4766 7.4766 7.6130 7.6130 7.8241 7.8241 7.9562 7.9562 8.1379 8.1379 9.9134 9.9134 10.1415 10.1415 11.1435 11.1435 11.2172 11.2172 13.2868 13.2868 13.3048 13.3048 14.0507 14.0507 14.0967 14.0967 14.1596 14.1596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4543 PWs) bands (ev): -37.6199 -37.6199 -37.6088 -37.6088 -16.6179 -16.6178 -16.5876 -16.5874 -16.1317 -16.1315 -16.1124 -16.1117 -16.0935 -16.0926 -16.0409 -16.0406 2.7173 2.7278 2.9189 2.9255 5.7806 5.7967 5.9196 5.9904 6.0127 6.1836 6.2727 6.4964 6.5113 6.7546 6.7909 6.8014 7.1420 7.1980 7.3452 7.4432 7.5047 7.6233 7.6698 7.7190 8.0437 8.3326 8.4201 8.4663 8.7974 8.8614 9.9077 10.2746 10.5727 10.5839 10.8495 11.0216 13.0783 13.0995 13.4360 13.4902 13.5348 13.5563 14.0016 14.0428 14.2185 14.2376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1573 ( 4549 PWs) bands (ev): -37.6183 -37.6183 -37.6104 -37.6104 -16.6123 -16.6122 -16.5909 -16.5907 -16.1200 -16.1197 -16.1098 -16.1090 -16.0961 -16.0952 -16.0555 -16.0552 2.7746 2.7828 2.9222 2.9261 5.7559 5.8162 5.9188 5.9399 5.9698 6.0287 6.2779 6.4071 6.4651 6.6003 6.7564 6.7566 7.1318 7.1743 7.3685 7.4540 7.5489 7.6751 7.6766 7.7356 8.0433 8.1668 8.3672 8.4701 8.9835 9.0442 10.0928 10.2171 10.6122 10.7546 11.0787 11.2074 13.1911 13.2039 13.3977 13.4080 13.5997 13.6151 14.0228 14.0407 14.3405 14.3509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3147 ( 4568 PWs) bands (ev): -37.6144 -37.6144 -37.6143 -37.6143 -16.6016 -16.6016 -16.5991 -16.5991 -16.1044 -16.1044 -16.1012 -16.1012 -16.0896 -16.0896 -16.0880 -16.0880 2.8774 2.8774 2.8858 2.8858 5.7550 5.7550 5.8878 5.8878 5.9376 5.9376 6.2986 6.2986 6.4688 6.4688 6.7197 6.7197 7.1235 7.1235 7.4115 7.4115 7.6291 7.6291 7.8713 7.8713 7.9158 7.9158 8.3985 8.3985 9.4440 9.4440 9.6973 9.6973 11.1834 11.1834 11.2607 11.2607 13.2560 13.2560 13.2880 13.2880 13.9684 13.9684 14.0175 14.0175 14.2607 14.2607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7596 ev ! total energy = -389.87033259 Ry Harris-Foulkes estimate = -389.87033259 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.77691386 Ry hartree contribution = 65.78652506 Ry xc contribution = -112.05600683 Ry ewald contribution = -279.82384150 Ry smearing contrib. (-TS) = -0.00009547 Ry convergence has been achieved in 19 iterations Writing output data file ScGeAu.save init_run : 14.24s CPU 26.02s WALL ( 1 calls) electrons : 225.50s CPU 229.39s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 4.38s WALL ( 1 calls) potinit : 0.34s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 191.41s CPU 193.25s WALL ( 19 calls) sum_band : 24.86s CPU 25.35s WALL ( 19 calls) v_of_rho : 0.26s CPU 1.02s WALL ( 20 calls) v_h : 0.03s CPU 0.03s WALL ( 20 calls) v_xc : 0.23s CPU 0.69s WALL ( 20 calls) newd : 8.90s CPU 9.02s WALL ( 20 calls) mix_rho : 0.36s CPU 1.20s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.46s WALL ( 936 calls) cegterg : 184.91s CPU 186.57s WALL ( 456 calls) Called by sum_band: sum_band:bec : 2.77s CPU 2.90s WALL ( 456 calls) addusdens : 3.42s CPU 3.45s WALL ( 19 calls) Called by *egterg: h_psi : 88.50s CPU 90.80s WALL ( 2228 calls) s_psi : 10.92s CPU 11.06s WALL ( 2228 calls) g_psi : 0.19s CPU 0.18s WALL ( 1748 calls) cdiaghg : 58.22s CPU 58.11s WALL ( 2204 calls) cegterg:over : 12.69s CPU 12.24s WALL ( 1748 calls) cegterg:upda : 2.94s CPU 3.53s WALL ( 1748 calls) cegterg:last : 1.50s CPU 1.67s WALL ( 478 calls) Called by h_psi: h_psi:vloc : 67.94s CPU 69.34s WALL ( 2228 calls) h_psi:vnl : 20.47s CPU 21.27s WALL ( 2228 calls) add_vuspsi : 7.92s CPU 8.63s WALL ( 2228 calls) General routines calbec : 16.89s CPU 16.85s WALL ( 2684 calls) fft : 0.78s CPU 2.91s WALL ( 604 calls) ffts : 0.06s CPU 0.06s WALL ( 156 calls) fftw : 76.00s CPU 76.92s WALL ( 367356 calls) interpolate : 0.27s CPU 0.29s WALL ( 156 calls) Parallel routines fft_scatter : 46.31s CPU 46.45s WALL ( 368116 calls) PWSCF : 4m10.96s CPU 4m51.26s WALL This run was terminated on: 6: 5:59 20Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=