Program PWSCF v.5.1.1 starts on 19Dec2015 at 18:37:16 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 112 42 12 6164 1424 216 Max 113 43 13 6167 1444 219 Sum 5377 2025 577 295907 68891 10443 bravais-lattice index = 14 lattice parameter (alat) = 12.4760 a.u. unit-cell volume = 1941.8830 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 12.475971 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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) Pt 10.00 195.08400 Pt( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 295907 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 68891 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 370, 116) NL pseudopotentials 0.93 Mb ( 185, 328) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6166) G-vector shells 0.01 Mb ( 1167) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 370, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 95.96610, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 47.8 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 4.5 total cpu time spent up to now is 97.0 secs total energy = -589.35446258 Ry Harris-Foulkes estimate = -589.54162066 Ry estimated scf accuracy < 0.52406406 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 113.4 secs total energy = -589.42176808 Ry Harris-Foulkes estimate = -589.44101860 Ry estimated scf accuracy < 0.09027232 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 6.4 total cpu time spent up to now is 133.3 secs total energy = -589.42241313 Ry Harris-Foulkes estimate = -589.42919125 Ry estimated scf accuracy < 0.03107539 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 4.3 total cpu time spent up to now is 152.5 secs total energy = -589.42579342 Ry Harris-Foulkes estimate = -589.42624424 Ry estimated scf accuracy < 0.00248021 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 6.9 total cpu time spent up to now is 190.6 secs total energy = -589.42641213 Ry Harris-Foulkes estimate = -589.42711323 Ry estimated scf accuracy < 0.00144021 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 2.0 total cpu time spent up to now is 207.4 secs total energy = -589.42673725 Ry Harris-Foulkes estimate = -589.42691167 Ry estimated scf accuracy < 0.00046275 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 223.8 secs total energy = -589.42684447 Ry Harris-Foulkes estimate = -589.42685154 Ry estimated scf accuracy < 0.00001929 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.3 total cpu time spent up to now is 240.7 secs total energy = -589.42685014 Ry Harris-Foulkes estimate = -589.42684975 Ry estimated scf accuracy < 0.00000066 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 4.0 total cpu time spent up to now is 265.0 secs total energy = -589.42685054 Ry Harris-Foulkes estimate = -589.42685043 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 1.2 total cpu time spent up to now is 278.2 secs total energy = -589.42685062 Ry Harris-Foulkes estimate = -589.42685055 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 293.4 secs total energy = -589.42685066 Ry Harris-Foulkes estimate = -589.42685063 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.3 total cpu time spent up to now is 313.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8601 PWs) bands (ev): -25.7875 -25.7875 -25.7666 -25.7666 -25.7666 -25.7666 -25.7666 -25.7666 -8.6399 -8.6399 -8.6384 -8.6384 -8.6384 -8.6384 -8.5464 -8.5464 -7.5598 -7.5598 -7.5598 -7.5598 -7.5303 -7.5303 -7.4786 -7.4786 -7.4786 -7.4786 -7.4403 -7.4403 -7.3960 -7.3960 -7.3960 -7.3960 -0.6197 -0.6197 0.7317 0.7317 0.7664 0.7664 0.7664 0.7664 4.2716 4.2716 4.2716 4.2716 4.5177 4.5177 4.7105 4.7105 4.7105 4.7105 5.2857 5.2857 5.5394 5.5394 5.5394 5.5394 5.6616 5.6616 5.7480 5.7480 5.8222 5.8222 5.8222 5.8222 6.4088 6.4088 6.4088 6.4088 6.5420 6.5420 6.7097 6.7097 6.7097 6.7097 6.8862 6.8862 6.8862 6.8862 7.0664 7.0664 7.5313 7.5313 7.5313 7.5313 7.7130 7.7130 8.3488 8.3488 8.4420 8.4420 8.4420 8.4420 8.7008 8.7008 9.2459 9.2459 9.2459 9.2459 10.4894 10.4894 10.4917 10.4917 10.4917 10.4917 11.2666 11.2666 11.3728 11.3728 11.3728 11.3728 11.8840 11.8840 12.7526 12.7527 12.8175 12.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8621 PWs) bands (ev): -25.7851 -25.7851 -25.7720 -25.7720 -25.7659 -25.7659 -25.7643 -25.7642 -8.6504 -8.6465 -8.6437 -8.6400 -8.6179 -8.6176 -8.5586 -8.5585 -7.5829 -7.5654 -7.5518 -7.5448 -7.5354 -7.4980 -7.4942 -7.4862 -7.4772 -7.4513 -7.4397 -7.4356 -7.4164 -7.4090 -7.3997 -7.3981 -0.4563 -0.4559 0.3867 0.3984 0.7912 0.8105 0.9223 0.9519 4.1797 4.2701 4.3156 4.4135 4.4751 4.6180 4.6479 4.6937 4.7524 4.8287 5.1607 5.2778 5.3132 5.4610 5.5271 5.5538 5.6108 5.6492 5.6939 5.7230 5.7726 5.8007 5.8091 6.0663 6.3202 6.3428 6.4210 6.4619 6.5137 6.5906 6.6227 6.7375 6.7537 6.7582 6.8496 6.9429 6.9726 6.9765 6.9916 7.1356 7.1398 7.2517 7.2856 7.5842 7.9310 7.9932 8.1606 8.1804 8.4218 8.4245 8.4620 8.7329 8.7671 8.8583 8.9826 9.1283 9.4084 9.5550 10.3682 10.4902 10.5005 10.5857 10.5941 10.7050 10.9765 10.9810 11.2869 11.3128 11.6487 11.6761 12.2912 12.3034 12.6254 12.6775 12.7820 12.8411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9471 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8642 PWs) bands (ev): -25.7791 -25.7791 -25.7791 -25.7791 -25.7646 -25.7646 -25.7645 -25.7645 -8.6503 -8.6503 -8.6449 -8.6449 -8.5876 -8.5876 -8.5873 -8.5873 -7.5810 -7.5810 -7.5476 -7.5476 -7.5137 -7.5137 -7.4746 -7.4746 -7.4569 -7.4569 -7.4475 -7.4475 -7.4139 -7.4139 -7.4110 -7.4110 -0.0574 -0.0574 -0.0548 -0.0548 0.8912 0.8912 0.9204 0.9204 4.2503 4.2503 4.4149 4.4149 4.5138 4.5138 4.6673 4.6673 4.8692 4.8692 5.1564 5.1564 5.3877 5.3877 5.3911 5.3911 5.5843 5.5843 5.7213 5.7213 5.7306 5.7306 5.9599 5.9599 6.3950 6.3950 6.4941 6.4941 6.5244 6.5244 6.6299 6.6299 6.6484 6.6484 6.9713 6.9713 6.9729 6.9729 7.0768 7.0768 7.2612 7.2612 7.4118 7.4118 7.8749 7.8749 7.9816 7.9816 8.4353 8.4353 8.5451 8.5451 8.8618 8.8618 8.9671 8.9671 10.0878 10.0878 10.2761 10.2761 10.5836 10.5836 10.6319 10.6319 11.0165 11.0165 11.1490 11.1490 12.3062 12.3062 12.3102 12.3102 12.7407 12.7407 12.7888 12.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8620 PWs) bands (ev): -25.7831 -25.7831 -25.7733 -25.7733 -25.7667 -25.7667 -25.7642 -25.7642 -8.6503 -8.6475 -8.6389 -8.6362 -8.6150 -8.6136 -8.5696 -8.5691 -7.5782 -7.5732 -7.5491 -7.5330 -7.5278 -7.5108 -7.4981 -7.4821 -7.4790 -7.4560 -7.4400 -7.4367 -7.4337 -7.4069 -7.3956 -7.3911 -0.3108 -0.3091 0.3278 0.3402 0.7287 0.7345 0.9282 0.9472 4.2385 4.2991 4.3570 4.4561 4.4877 4.6279 4.6534 4.7344 4.7967 4.8870 5.1184 5.1739 5.2605 5.4123 5.4370 5.5472 5.5690 5.6038 5.6844 5.7208 5.8014 5.8232 5.8731 6.0516 6.0858 6.3635 6.3844 6.4480 6.4766 6.5830 6.6737 6.6845 6.7390 6.7788 6.8048 6.8760 6.8981 6.9544 7.0274 7.0883 7.1776 7.2951 7.3591 7.4439 7.8196 7.8432 8.1459 8.2642 8.3377 8.3899 8.5456 8.5978 8.8547 8.9008 8.9626 9.0560 9.6875 9.7575 10.3364 10.3834 10.4893 10.5650 10.9771 10.9986 11.1913 11.2440 11.3618 11.4801 11.6906 11.7570 12.4438 12.4588 12.6534 12.6727 12.8259 12.8913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8622 PWs) bands (ev): -25.7781 -25.7781 -25.7781 -25.7781 -25.7656 -25.7656 -25.7655 -25.7655 -8.6453 -8.6453 -8.6407 -8.6407 -8.5948 -8.5948 -8.5930 -8.5930 -7.5734 -7.5734 -7.5390 -7.5390 -7.5217 -7.5217 -7.4846 -7.4846 -7.4743 -7.4743 -7.4530 -7.4530 -7.4102 -7.4102 -7.3920 -7.3920 0.0302 0.0302 0.0378 0.0378 0.8091 0.8091 0.8327 0.8327 4.3291 4.3291 4.4450 4.4450 4.5520 4.5520 4.7518 4.7518 4.8594 4.8594 5.1461 5.1461 5.2661 5.2661 5.4282 5.4282 5.5109 5.5109 5.7133 5.7133 5.7735 5.7735 5.9297 5.9297 6.2527 6.2527 6.4059 6.4059 6.4849 6.4849 6.6159 6.6159 6.7118 6.7118 6.8241 6.8241 6.9087 6.9087 7.0189 7.0189 7.2850 7.2850 7.4645 7.4645 8.0068 8.0068 8.0810 8.0810 8.2881 8.2881 8.4020 8.4020 8.7530 8.7530 8.9102 8.9102 10.1626 10.1626 10.2766 10.2766 11.0146 11.0146 11.0801 11.0801 11.4007 11.4007 11.5079 11.5079 12.1049 12.1049 12.1466 12.1466 12.8537 12.8538 12.9018 12.9018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8604 PWs) bands (ev): -25.7768 -25.7768 -25.7768 -25.7768 -25.7668 -25.7668 -25.7668 -25.7668 -8.6367 -8.6367 -8.6367 -8.6367 -8.6020 -8.6020 -8.6020 -8.6020 -7.5509 -7.5509 -7.5509 -7.5509 -7.5120 -7.5120 -7.5120 -7.5120 -7.4711 -7.4711 -7.4711 -7.4711 -7.3912 -7.3912 -7.3912 -7.3912 0.1503 0.1503 0.1503 0.1503 0.7103 0.7103 0.7103 0.7103 4.3983 4.3983 4.3983 4.3983 4.7102 4.7102 4.7102 4.7102 5.0606 5.0606 5.0606 5.0606 5.2874 5.2874 5.2874 5.2874 5.5432 5.5432 5.5432 5.5432 5.9353 5.9353 5.9353 5.9353 6.1579 6.1579 6.1579 6.1579 6.5339 6.5339 6.5339 6.5339 6.7619 6.7619 6.7619 6.7619 6.8990 6.8990 6.8990 6.8990 7.3611 7.3611 7.3611 7.3611 8.0705 8.0705 8.0705 8.0705 8.4126 8.4126 8.4126 8.4126 8.6395 8.6395 8.6395 8.6395 10.3620 10.3620 10.3620 10.3620 11.5390 11.5390 11.5390 11.5390 11.8909 11.8909 11.8909 11.8909 12.0899 12.0899 12.0899 12.0899 12.5639 12.5639 12.5640 12.5640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8598 PWs) bands (ev): -25.7812 -25.7812 -25.7736 -25.7736 -25.7676 -25.7676 -25.7648 -25.7648 -8.6476 -8.6458 -8.6359 -8.6318 -8.6162 -8.6128 -8.5789 -8.5786 -7.5755 -7.5664 -7.5516 -7.5485 -7.5113 -7.5004 -7.4999 -7.4920 -7.4903 -7.4615 -7.4481 -7.4386 -7.4229 -7.4016 -7.3943 -7.3927 -0.1805 -0.1772 0.3246 0.3386 0.6699 0.6707 0.8848 0.9007 4.3165 4.3699 4.4187 4.5188 4.5324 4.6215 4.6942 4.7227 4.8099 4.9425 5.0998 5.1375 5.1742 5.3344 5.4587 5.4934 5.5934 5.6311 5.6903 5.7013 5.7750 5.8048 5.8614 5.9382 6.0326 6.2194 6.2475 6.4464 6.4667 6.5299 6.5934 6.7059 6.7257 6.7546 6.8174 6.8793 6.8927 6.9372 6.9574 6.9750 7.1476 7.2509 7.2857 7.3536 7.7979 7.8539 7.9146 7.9710 8.1277 8.1785 8.8676 8.9630 9.1205 9.3578 9.4389 9.6108 9.6328 9.6659 10.0157 10.0980 10.7455 10.8484 10.8906 10.9563 11.1979 11.3446 11.6973 11.7072 11.7609 11.8459 12.5229 12.5883 12.6584 12.6599 12.9448 13.0057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2287 0.0556 0.0052 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8624 PWs) bands (ev): -25.7769 -25.7769 -25.7769 -25.7769 -25.7667 -25.7667 -25.7667 -25.7667 -8.6411 -8.6411 -8.6366 -8.6366 -8.6015 -8.6015 -8.5983 -8.5983 -7.5677 -7.5677 -7.5478 -7.5478 -7.5131 -7.5131 -7.4987 -7.4987 -7.4791 -7.4791 -7.4413 -7.4413 -7.4113 -7.4113 -7.3910 -7.3910 0.1165 0.1165 0.1255 0.1255 0.7374 0.7374 0.7572 0.7572 4.4173 4.4173 4.5137 4.5137 4.5885 4.5885 4.8160 4.8160 4.8524 4.8524 5.1254 5.1254 5.2290 5.2290 5.4019 5.4019 5.5482 5.5482 5.6740 5.6740 5.7521 5.7521 5.8969 5.8969 6.1477 6.1477 6.2575 6.2575 6.4018 6.4018 6.5642 6.5642 6.7276 6.7276 6.8040 6.8040 6.8895 6.8895 6.9900 6.9900 7.1436 7.1436 7.3122 7.3122 7.6518 7.6518 7.7141 7.7141 8.6500 8.6500 8.7337 8.7337 9.2964 9.2964 9.4897 9.4897 10.1456 10.1456 10.2681 10.2681 10.8189 10.8189 10.9238 10.9238 11.5890 11.5890 11.6979 11.6979 12.1191 12.1191 12.1629 12.1629 12.7773 12.7773 12.8089 12.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8596 PWs) bands (ev): -25.7754 -25.7754 -25.7754 -25.7754 -25.7682 -25.7682 -25.7682 -25.7682 -8.6341 -8.6341 -8.6316 -8.6316 -8.6093 -8.6093 -8.6063 -8.6063 -7.5596 -7.5596 -7.5469 -7.5469 -7.5296 -7.5296 -7.5041 -7.5041 -7.4689 -7.4689 -7.4452 -7.4452 -7.4026 -7.4026 -7.3948 -7.3948 0.2370 0.2370 0.2434 0.2434 0.6378 0.6378 0.6439 0.6439 4.5037 4.5037 4.5490 4.5490 4.7208 4.7208 4.7422 4.7422 5.0493 5.0493 5.0611 5.0611 5.2531 5.2531 5.3294 5.3294 5.5293 5.5293 5.5700 5.5700 5.7777 5.7777 5.8840 5.8840 6.0653 6.0653 6.0699 6.0699 6.3848 6.3848 6.3937 6.3937 6.7151 6.7151 6.7978 6.7978 6.8147 6.8147 6.9202 6.9202 7.1453 7.1453 7.2881 7.2881 7.3998 7.3998 7.5243 7.5243 9.1771 9.1771 9.2469 9.2469 9.3920 9.3920 9.4184 9.4184 10.3062 10.3062 10.3243 10.3243 11.0030 11.0030 11.1525 11.1525 11.5744 11.5744 11.6429 11.6429 12.0145 12.0145 12.0191 12.0191 12.6603 12.6603 12.6796 12.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8552 PWs) bands (ev): -25.7718 -25.7718 -25.7718 -25.7718 -25.7718 -25.7718 -25.7718 -25.7718 -8.6232 -8.6232 -8.6232 -8.6232 -8.6232 -8.6232 -8.6155 -8.6155 -7.5679 -7.5679 -7.5307 -7.5307 -7.5307 -7.5307 -7.5307 -7.5307 -7.4302 -7.4302 -7.4302 -7.4302 -7.4302 -7.4302 -7.4026 -7.4026 0.4368 0.4368 0.4548 0.4548 0.4548 0.4548 0.4548 0.4548 4.6331 4.6331 4.7334 4.7334 4.7334 4.7334 4.7334 4.7334 5.0947 5.0947 5.2482 5.2482 5.2482 5.2482 5.2482 5.2482 5.5559 5.5559 5.5559 5.5559 5.5559 5.5559 5.7899 5.7899 5.9774 5.9774 6.1037 6.1037 6.1037 6.1037 6.1037 6.1037 6.7308 6.7308 6.7943 6.7943 6.7943 6.7943 6.7943 6.7943 7.1661 7.1661 7.1661 7.1661 7.1661 7.1661 7.3653 7.3653 10.0291 10.0291 10.0291 10.0291 10.0291 10.0291 10.4646 10.4646 10.4752 10.4752 10.4948 10.4948 10.4948 10.4948 10.4948 10.4948 11.1636 11.1636 11.3112 11.3112 11.3112 11.3112 11.3112 11.3112 12.8816 12.8817 12.9350 12.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.5000 0.2500 ( 8622 PWs) bands (ev): -25.7781 -25.7781 -25.7781 -25.7781 -25.7656 -25.7656 -25.7655 -25.7655 -8.6454 -8.6454 -8.6405 -8.6405 -8.5952 -8.5952 -8.5926 -8.5926 -7.5746 -7.5746 -7.5380 -7.5380 -7.5183 -7.5183 -7.4901 -7.4901 -7.4729 -7.4729 -7.4523 -7.4523 -7.4101 -7.4101 -7.3920 -7.3920 0.0314 0.0314 0.0364 0.0364 0.8099 0.8099 0.8328 0.8328 4.3104 4.3104 4.4202 4.4202 4.5669 4.5669 4.7814 4.7814 4.8567 4.8567 5.1447 5.1447 5.2714 5.2714 5.4069 5.4069 5.5271 5.5271 5.6951 5.6951 5.8024 5.8024 5.9593 5.9593 6.2759 6.2759 6.3738 6.3738 6.4518 6.4518 6.6204 6.6204 6.7175 6.7175 6.8323 6.8323 6.9686 6.9686 7.0358 7.0358 7.2435 7.2435 7.3966 7.3966 7.8913 7.8913 8.0172 8.0172 8.3556 8.3556 8.4777 8.4777 8.8369 8.8369 8.9508 8.9508 10.1780 10.1780 10.2363 10.2363 10.9676 10.9676 11.0391 11.0391 11.3427 11.3427 11.4821 11.4821 12.2689 12.2689 12.3318 12.3318 12.6550 12.6550 12.6650 12.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5943 ev ! total energy = -589.42685070 Ry Harris-Foulkes estimate = -589.42685067 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -50.51653447 Ry hartree contribution = 83.96672117 Ry xc contribution = -195.22367650 Ry ewald contribution = -427.65324032 Ry smearing contrib. (-TS) = -0.00012058 Ry convergence has been achieved in 12 iterations Writing output data file SrGePt.save init_run : 13.56s CPU 19.78s WALL ( 1 calls) electrons : 260.08s CPU 266.17s WALL ( 1 calls) Called by init_run: wfcinit : 5.69s CPU 6.57s WALL ( 1 calls) potinit : 0.63s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 207.54s CPU 210.41s WALL ( 13 calls) sum_band : 34.05s CPU 34.84s WALL ( 13 calls) v_of_rho : 0.67s CPU 1.25s WALL ( 13 calls) v_h : 0.03s CPU 0.04s WALL ( 13 calls) v_xc : 0.64s CPU 1.07s WALL ( 13 calls) newd : 18.36s CPU 18.43s WALL ( 13 calls) mix_rho : 0.68s CPU 1.47s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.32s WALL ( 297 calls) cegterg : 201.44s CPU 204.21s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.82s CPU 2.88s WALL ( 143 calls) addusdens : 8.31s CPU 8.39s WALL ( 13 calls) Called by *egterg: h_psi : 94.34s CPU 95.88s WALL ( 670 calls) s_psi : 13.85s CPU 13.87s WALL ( 670 calls) g_psi : 0.14s CPU 0.15s WALL ( 516 calls) cdiaghg : 66.58s CPU 66.66s WALL ( 648 calls) cegterg:over : 13.68s CPU 13.61s WALL ( 516 calls) cegterg:upda : 4.62s CPU 4.66s WALL ( 516 calls) cegterg:last : 2.19s CPU 2.21s WALL ( 143 calls) Called by h_psi: h_psi:vloc : 67.87s CPU 68.37s WALL ( 670 calls) h_psi:vnl : 26.29s CPU 27.28s WALL ( 670 calls) add_vuspsi : 10.83s CPU 11.16s WALL ( 670 calls) General routines calbec : 21.25s CPU 21.85s WALL ( 813 calls) fft : 1.93s CPU 3.07s WALL ( 397 calls) ffts : 0.13s CPU 0.13s WALL ( 104 calls) fftw : 75.29s CPU 75.42s WALL ( 213036 calls) interpolate : 0.51s CPU 0.53s WALL ( 104 calls) Parallel routines fft_scatter : 45.13s CPU 45.83s WALL ( 213537 calls) PWSCF : 4m43.64s CPU 5m23.11s WALL This run was terminated on: 18:42:38 19Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=