Program PWSCF v.5.1.1 starts on 20Dec2015 at 11:21:29 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 43 12 6182 1511 228 Max 113 44 13 6185 1526 235 Sum 5385 2093 593 296771 72791 11067 bravais-lattice index = 14 lattice parameter (alat) = 12.2832 a.u. unit-cell volume = 1853.2610 (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 = 44.0000 Ry charge density cutoff = 448.0000 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)= 12.283219 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 1235 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Pd 10.00 106.42000 Pd( 1.00) Si 4.00 28.08550 Si( 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: 296771 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 72791 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 396, 116) NL pseudopotentials 1.23 Mb ( 198, 408) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6185) G-vector shells 0.01 Mb ( 1114) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 396, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 95.96511, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 50.5 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 94.5 secs total energy = -598.01885849 Ry Harris-Foulkes estimate = -598.29529174 Ry estimated scf accuracy < 0.71046426 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 113.4 secs total energy = -598.13701812 Ry Harris-Foulkes estimate = -598.17664060 Ry estimated scf accuracy < 0.13817947 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.9 total cpu time spent up to now is 135.1 secs total energy = -598.15259776 Ry Harris-Foulkes estimate = -598.15667838 Ry estimated scf accuracy < 0.02800846 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 4.2 total cpu time spent up to now is 154.9 secs total energy = -598.15430728 Ry Harris-Foulkes estimate = -598.15432690 Ry estimated scf accuracy < 0.00491365 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 3.7 total cpu time spent up to now is 175.3 secs total energy = -598.15465867 Ry Harris-Foulkes estimate = -598.15479237 Ry estimated scf accuracy < 0.00041375 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-07, avg # of iterations = 3.5 total cpu time spent up to now is 197.4 secs total energy = -598.15476480 Ry Harris-Foulkes estimate = -598.15479944 Ry estimated scf accuracy < 0.00010438 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 215.2 secs total energy = -598.15477875 Ry Harris-Foulkes estimate = -598.15477913 Ry estimated scf accuracy < 0.00000595 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-09, avg # of iterations = 3.9 total cpu time spent up to now is 242.6 secs total energy = -598.15478108 Ry Harris-Foulkes estimate = -598.15478117 Ry estimated scf accuracy < 0.00000150 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 1.8 total cpu time spent up to now is 258.6 secs total energy = -598.15478110 Ry Harris-Foulkes estimate = -598.15478117 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 279.0 secs total energy = -598.15478130 Ry Harris-Foulkes estimate = -598.15478124 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 2.5 total cpu time spent up to now is 298.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9093 PWs) bands (ev): -25.9015 -25.9015 -25.8756 -25.8756 -25.8756 -25.8756 -25.8756 -25.8756 -8.7666 -8.7666 -8.7622 -8.7622 -8.7622 -8.7622 -8.6541 -8.6541 -7.6968 -7.6968 -7.6968 -7.6968 -7.6520 -7.6520 -7.6010 -7.6010 -7.6010 -7.6010 -7.5460 -7.5460 -7.5050 -7.5050 -7.5050 -7.5050 0.3635 0.3635 1.6953 1.6953 1.6953 1.6953 1.6959 1.6959 4.6386 4.6386 4.6386 4.6386 4.7785 4.7785 4.7889 4.7889 4.7889 4.7889 4.9848 4.9848 5.4189 5.4189 5.4189 5.4189 5.7620 5.7620 5.7902 5.7902 5.8406 5.8406 5.8406 5.8406 5.9643 5.9643 5.9643 5.9643 6.1399 6.1399 6.1534 6.1534 6.1534 6.1534 6.3676 6.3676 6.3676 6.3676 6.5030 6.5030 7.6754 7.6754 7.6754 7.6754 7.7369 7.7369 8.0738 8.0738 8.1194 8.1194 8.1194 8.1194 8.5397 8.5397 9.0084 9.0084 9.0084 9.0084 10.0126 10.0126 10.0126 10.0126 10.0280 10.0280 11.0131 11.0131 11.0564 11.0564 11.0564 11.0564 12.2138 12.2138 12.6161 12.6165 12.6315 12.6315 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 ( 9134 PWs) bands (ev): -25.8985 -25.8985 -25.8824 -25.8823 -25.8747 -25.8747 -25.8727 -25.8727 -8.7788 -8.7729 -8.7691 -8.7655 -8.7386 -8.7373 -8.6683 -8.6681 -7.7237 -7.7050 -7.6801 -7.6767 -7.6622 -7.6178 -7.6137 -7.6115 -7.5955 -7.5710 -7.5473 -7.5470 -7.5242 -7.5201 -7.5075 -7.5071 0.5352 0.5352 1.3801 1.3807 1.7311 1.7321 1.8396 1.8410 4.6002 4.6390 4.6881 4.6937 4.7294 4.7301 4.7952 4.8144 4.8391 4.9173 4.9969 5.0372 5.2967 5.3697 5.4028 5.4104 5.5482 5.5602 5.7011 5.7190 5.7500 5.7751 5.7818 5.9069 5.9883 6.0360 6.0442 6.0718 6.0934 6.1103 6.1425 6.1807 6.2557 6.2997 6.3119 6.3869 6.4557 6.5072 6.5415 6.5674 7.1183 7.2043 7.4122 7.5203 7.6392 7.6837 8.1360 8.1683 8.2421 8.2522 8.3777 8.4393 8.5906 8.6206 8.7873 8.8467 9.2229 9.2675 10.0281 10.0709 10.1575 10.2076 10.2191 10.2266 10.8956 10.9081 10.9836 10.9900 11.2376 11.2492 12.3084 12.3164 12.4740 12.4938 12.6905 12.7107 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 0.9533 0.4345 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 ( 9074 PWs) bands (ev): -25.8911 -25.8911 -25.8911 -25.8911 -25.8730 -25.8730 -25.8730 -25.8730 -8.7779 -8.7779 -8.7716 -8.7716 -8.7022 -8.7022 -8.7016 -8.7016 -7.7220 -7.7220 -7.6753 -7.6753 -7.6382 -7.6382 -7.5930 -7.5930 -7.5704 -7.5704 -7.5650 -7.5650 -7.5216 -7.5216 -7.5213 -7.5213 0.9469 0.9469 0.9473 0.9473 1.8132 1.8132 1.8147 1.8147 4.6023 4.6023 4.6229 4.6229 4.8138 4.8138 4.8256 4.8256 5.0140 5.0140 5.1246 5.1246 5.1990 5.1990 5.2185 5.2185 5.5802 5.5802 5.6152 5.6152 5.7008 5.7008 5.8192 5.8192 5.9911 5.9911 6.0252 6.0252 6.1352 6.1352 6.1382 6.1382 6.3320 6.3320 6.4179 6.4179 6.5875 6.5875 6.6418 6.6418 7.0726 7.0726 7.2056 7.2056 7.7744 7.7744 7.7768 7.7768 8.3943 8.3943 8.3996 8.3996 8.6325 8.6325 8.6710 8.6710 9.8285 9.8285 9.8817 9.8817 10.4356 10.4356 10.4737 10.4737 10.7778 10.7778 10.8140 10.8140 11.9361 11.9361 11.9369 11.9369 12.6861 12.6862 12.7086 12.7086 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 ( 9158 PWs) bands (ev): -25.8960 -25.8960 -25.8839 -25.8839 -25.8757 -25.8757 -25.8726 -25.8726 -8.7786 -8.7743 -8.7637 -8.7609 -8.7340 -8.7337 -8.6808 -8.6806 -7.7176 -7.7122 -7.6749 -7.6609 -7.6571 -7.6350 -7.6228 -7.6006 -7.5951 -7.5704 -7.5571 -7.5484 -7.5468 -7.5128 -7.5043 -7.4968 0.6881 0.6886 1.3329 1.3348 1.6632 1.6670 1.8387 1.8397 4.6335 4.6867 4.6881 4.7027 4.7274 4.7799 4.8145 4.8634 4.8804 4.9393 4.9997 5.0274 5.2465 5.3332 5.3464 5.3540 5.5066 5.5238 5.5868 5.6525 5.7211 5.7445 5.8437 5.8693 5.9661 5.9975 6.0147 6.0757 6.0933 6.1312 6.1658 6.2090 6.2253 6.2700 6.3277 6.3684 6.4637 6.4960 6.6031 6.6955 6.9586 7.0099 7.3080 7.3596 7.5704 7.5894 8.1612 8.1885 8.2243 8.2406 8.4484 8.4574 8.6482 8.6705 8.6961 8.7286 9.4480 9.4653 10.0793 10.0941 10.2549 10.2743 10.6366 10.6566 10.8635 10.8895 11.0986 11.1261 11.3735 11.3933 12.3372 12.3440 12.5026 12.5065 12.6603 12.6840 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 0.2500-0.5000 ( 9116 PWs) bands (ev): -25.8898 -25.8898 -25.8898 -25.8898 -25.8743 -25.8743 -25.8743 -25.8743 -8.7719 -8.7719 -8.7663 -8.7663 -8.7110 -8.7110 -8.7081 -8.7081 -7.7118 -7.7118 -7.6655 -7.6655 -7.6461 -7.6461 -7.6063 -7.6063 -7.5925 -7.5925 -7.5679 -7.5679 -7.5200 -7.5200 -7.4974 -7.4974 1.0414 1.0414 1.0431 1.0431 1.7383 1.7383 1.7412 1.7412 4.6499 4.6499 4.6781 4.6781 4.8032 4.8032 4.8948 4.8948 5.0359 5.0359 5.1216 5.1216 5.1555 5.1555 5.1949 5.1949 5.4802 5.4802 5.5267 5.5267 5.7489 5.7489 5.8310 5.8310 5.9525 5.9525 6.0310 6.0310 6.1261 6.1261 6.1409 6.1409 6.2911 6.2911 6.3967 6.3967 6.4497 6.4497 6.5374 6.5374 7.1167 7.1167 7.2017 7.2017 7.8268 7.8268 7.8545 7.8545 8.2753 8.2753 8.2884 8.2884 8.5701 8.5701 8.6037 8.6037 9.8779 9.8779 9.9147 9.9147 10.8663 10.8663 10.9012 10.9012 11.0879 11.0879 11.1282 11.1282 11.8022 11.8022 11.8164 11.8164 12.6191 12.6191 12.6313 12.6313 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 ( 9124 PWs) bands (ev): -25.8883 -25.8883 -25.8883 -25.8883 -25.8757 -25.8757 -25.8757 -25.8757 -8.7616 -8.7616 -8.7616 -8.7616 -8.7190 -8.7190 -8.7190 -8.7190 -7.6828 -7.6828 -7.6828 -7.6828 -7.6343 -7.6343 -7.6343 -7.6343 -7.5899 -7.5899 -7.5899 -7.5899 -7.4970 -7.4970 -7.4970 -7.4970 1.1682 1.1682 1.1682 1.1682 1.6354 1.6354 1.6354 1.6354 4.6766 4.6766 4.6766 4.6766 4.9163 4.9163 4.9163 4.9163 5.0721 5.0721 5.0721 5.0721 5.1438 5.1438 5.1438 5.1438 5.4388 5.4388 5.4388 5.4388 5.8336 5.8336 5.8336 5.8336 6.0004 6.0004 6.0004 6.0004 6.0815 6.0815 6.0815 6.0815 6.2934 6.2934 6.2934 6.2934 6.4157 6.4157 6.4157 6.4157 7.1755 7.1755 7.1755 7.1755 7.8578 7.8578 7.8578 7.8578 8.2935 8.2935 8.2935 8.2935 8.4032 8.4032 8.4032 8.4032 10.0331 10.0331 10.0331 10.0331 11.2889 11.2889 11.2889 11.2889 11.6520 11.6520 11.6520 11.6520 11.7914 11.7914 11.7914 11.7914 12.1181 12.1181 12.1181 12.1181 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 ( 9111 PWs) bands (ev): -25.8937 -25.8937 -25.8843 -25.8843 -25.8768 -25.8768 -25.8734 -25.8734 -8.7755 -8.7719 -8.7599 -8.7556 -8.7351 -8.7332 -8.6919 -8.6917 -7.7138 -7.7033 -7.6772 -7.6759 -7.6372 -7.6251 -7.6242 -7.6128 -7.6121 -7.5755 -7.5576 -7.5512 -7.5402 -7.5061 -7.5031 -7.4989 0.8243 0.8246 1.3331 1.3376 1.6088 1.6159 1.8019 1.8030 4.7027 4.7231 4.7375 4.7547 4.7781 4.8073 4.8119 4.8956 4.8986 4.9579 4.9839 5.0006 5.2106 5.2871 5.3244 5.3252 5.5140 5.5207 5.5819 5.6254 5.6605 5.6959 5.7770 5.8314 5.9640 5.9719 6.0505 6.0717 6.0819 6.1458 6.1621 6.1743 6.2297 6.2492 6.3153 6.3175 6.4525 6.4929 6.5841 6.6135 6.7478 6.7595 7.1504 7.1528 7.7001 7.7208 7.8860 7.9012 7.9561 7.9584 8.7463 8.7811 8.9999 9.0618 9.2038 9.2506 9.4809 9.4864 9.6790 9.6987 10.3723 10.4226 10.8509 10.8721 10.8947 10.8988 11.3890 11.4000 11.4724 11.4933 12.3559 12.3708 12.4556 12.4576 12.7470 12.7829 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 0.9881 0.7272 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 0.2500-0.5000 ( 9122 PWs) bands (ev): -25.8884 -25.8884 -25.8884 -25.8884 -25.8757 -25.8757 -25.8757 -25.8757 -8.7667 -8.7667 -8.7613 -8.7613 -8.7187 -8.7187 -8.7148 -8.7148 -7.7031 -7.7031 -7.6728 -7.6728 -7.6404 -7.6404 -7.6218 -7.6218 -7.5967 -7.5967 -7.5538 -7.5538 -7.5221 -7.5221 -7.4969 -7.4969 1.1288 1.1288 1.1310 1.1310 1.6793 1.6793 1.6824 1.6824 4.7159 4.7159 4.7485 4.7485 4.8245 4.8245 4.9256 4.9256 5.0294 5.0294 5.1008 5.1008 5.1374 5.1374 5.1983 5.1983 5.4854 5.4854 5.5422 5.5422 5.7324 5.7324 5.8017 5.8017 5.9355 5.9355 6.0107 6.0107 6.0747 6.0747 6.1259 6.1259 6.2524 6.2524 6.3362 6.3362 6.4353 6.4353 6.5318 6.5318 6.7985 6.7985 6.9133 6.9133 7.5674 7.5674 7.5791 7.5791 8.5229 8.5229 8.5527 8.5527 9.1214 9.1214 9.1792 9.1792 9.8440 9.8440 9.8810 9.8810 10.5853 10.5853 10.6192 10.6192 11.4816 11.4816 11.5039 11.5039 11.8250 11.8250 11.8435 11.8435 12.5230 12.5230 12.5389 12.5389 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 0.9980 0.9980 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 ( 9160 PWs) bands (ev): -25.8865 -25.8865 -25.8865 -25.8865 -25.8776 -25.8776 -25.8776 -25.8776 -8.7577 -8.7577 -8.7556 -8.7556 -8.7274 -8.7274 -8.7250 -8.7250 -7.6843 -7.6843 -7.6791 -7.6791 -7.6582 -7.6582 -7.6282 -7.6282 -7.5849 -7.5849 -7.5601 -7.5601 -7.5090 -7.5090 -7.5043 -7.5043 1.2502 1.2502 1.2519 1.2519 1.5867 1.5867 1.5893 1.5893 4.7485 4.7485 4.7930 4.7930 4.9309 4.9309 4.9616 4.9616 5.0600 5.0600 5.0692 5.0692 5.1524 5.1524 5.1655 5.1655 5.4791 5.4791 5.4882 5.4882 5.7663 5.7663 5.8116 5.8116 5.9257 5.9257 5.9502 5.9502 6.0530 6.0530 6.0544 6.0544 6.1916 6.1916 6.2729 6.2729 6.3678 6.3678 6.4137 6.4137 6.8239 6.8239 6.8885 6.8885 7.2094 7.2094 7.2416 7.2416 9.0580 9.0580 9.0861 9.0861 9.1291 9.1291 9.1306 9.1306 9.9607 9.9607 9.9710 9.9710 10.6883 10.6883 10.7514 10.7514 11.5243 11.5243 11.5714 11.5714 11.9073 11.9073 11.9087 11.9087 12.3110 12.3110 12.3198 12.3199 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 0.9999 0.9999 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 ( 9104 PWs) bands (ev): -25.8820 -25.8820 -25.8820 -25.8820 -25.8820 -25.8820 -25.8820 -25.8820 -8.7441 -8.7441 -8.7441 -8.7441 -8.7441 -8.7441 -8.7376 -8.7376 -7.6908 -7.6908 -7.6592 -7.6592 -7.6592 -7.6592 -7.6592 -7.6592 -7.5407 -7.5407 -7.5407 -7.5407 -7.5407 -7.5407 -7.5173 -7.5173 1.4352 1.4352 1.4352 1.4352 1.4352 1.4352 1.4413 1.4413 4.7976 4.7976 4.9384 4.9384 4.9384 4.9384 4.9384 4.9384 5.1273 5.1273 5.1273 5.1273 5.1273 5.1273 5.2122 5.2122 5.6587 5.6587 5.6587 5.6587 5.6587 5.6587 5.6885 5.6885 5.8879 5.8879 5.8879 5.8879 5.8879 5.8879 6.0131 6.0131 6.0550 6.0550 6.2907 6.2907 6.2907 6.2907 6.2907 6.2907 6.7657 6.7657 6.7657 6.7657 6.7657 6.7657 6.8943 6.8943 9.8744 9.8744 9.8744 9.8744 9.8744 9.8744 9.9799 9.9799 9.9959 9.9959 9.9985 9.9985 9.9985 9.9985 9.9985 9.9985 11.4257 11.4257 11.4935 11.4935 11.4935 11.4935 11.4935 11.4935 12.5879 12.5890 12.5922 12.5922 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 ( 9116 PWs) bands (ev): -25.8898 -25.8898 -25.8898 -25.8898 -25.8743 -25.8743 -25.8743 -25.8743 -8.7720 -8.7720 -8.7662 -8.7662 -8.7112 -8.7112 -8.7079 -8.7079 -7.7125 -7.7125 -7.6650 -7.6650 -7.6435 -7.6435 -7.6108 -7.6108 -7.5916 -7.5916 -7.5666 -7.5666 -7.5201 -7.5201 -7.4974 -7.4974 1.0415 1.0415 1.0430 1.0430 1.7392 1.7392 1.7411 1.7411 4.6367 4.6367 4.6627 4.6627 4.8137 4.8137 4.9151 4.9151 4.9970 4.9970 5.1076 5.1076 5.1442 5.1442 5.2162 5.2162 5.4969 5.4969 5.5832 5.5832 5.7335 5.7335 5.8441 5.8441 5.9528 5.9528 6.0257 6.0257 6.1025 6.1025 6.1568 6.1568 6.2931 6.2931 6.3932 6.3932 6.5096 6.5096 6.5603 6.5603 7.0469 7.0469 7.1041 7.1041 7.7766 7.7766 7.7990 7.7990 8.3458 8.3458 8.3703 8.3703 8.6343 8.6343 8.6705 8.6705 9.8686 9.8686 9.8900 9.8900 10.6751 10.6751 10.6883 10.6883 11.1883 11.1883 11.2287 11.2287 11.9679 11.9679 11.9744 11.9744 12.4648 12.4648 12.4792 12.4792 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 9.2639 ev ! total energy = -598.15478138 Ry Harris-Foulkes estimate = -598.15478131 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.47710854 Ry hartree contribution = 99.73796572 Ry xc contribution = -184.83994208 Ry ewald contribution = -434.57552760 Ry smearing contrib. (-TS) = -0.00016888 Ry convergence has been achieved in 11 iterations Writing output data file SrSiPd.save init_run : 11.80s CPU 21.83s WALL ( 1 calls) electrons : 243.36s CPU 248.83s WALL ( 1 calls) Called by init_run: wfcinit : 6.22s CPU 7.31s WALL ( 1 calls) potinit : 0.29s CPU 1.66s WALL ( 1 calls) Called by electrons: c_bands : 184.71s CPU 187.36s WALL ( 12 calls) sum_band : 36.11s CPU 36.61s WALL ( 12 calls) v_of_rho : 0.41s CPU 1.31s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.38s CPU 0.89s WALL ( 12 calls) newd : 23.19s CPU 23.50s WALL ( 12 calls) mix_rho : 0.44s CPU 1.43s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.40s WALL ( 275 calls) cegterg : 177.17s CPU 179.76s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.60s CPU 3.61s WALL ( 132 calls) addusdens : 10.20s CPU 10.22s WALL ( 12 calls) Called by *egterg: h_psi : 90.07s CPU 91.55s WALL ( 567 calls) s_psi : 16.51s CPU 16.56s WALL ( 567 calls) g_psi : 0.11s CPU 0.13s WALL ( 424 calls) cdiaghg : 48.11s CPU 48.23s WALL ( 545 calls) cegterg:over : 11.99s CPU 11.90s WALL ( 424 calls) cegterg:upda : 3.94s CPU 3.97s WALL ( 424 calls) cegterg:last : 2.07s CPU 2.08s WALL ( 132 calls) Called by h_psi: h_psi:vloc : 60.31s CPU 60.77s WALL ( 567 calls) h_psi:vnl : 29.58s CPU 30.58s WALL ( 567 calls) add_vuspsi : 12.93s CPU 13.21s WALL ( 567 calls) General routines calbec : 23.07s CPU 23.79s WALL ( 699 calls) fft : 1.26s CPU 1.92s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 67.43s CPU 67.58s WALL ( 190148 calls) interpolate : 0.25s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 39.96s CPU 40.95s WALL ( 190610 calls) PWSCF : 4m27.08s CPU 5m11.94s WALL This run was terminated on: 11:26:40 20Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=