Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:45 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 29 8 3887 995 152 Max 72 30 9 3894 1016 159 Sum 5177 2093 593 280169 72599 11067 bravais-lattice index = 14 lattice parameter (alat) = 12.2549 a.u. unit-cell volume = 1840.4603 (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 = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.254873 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 Pt read from file: /users/gautes/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. # 2 for Si read from file: /users/gautes/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: /users/gautes/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 Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 14 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 = 0.0937500 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 = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), 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 = 0.0937500 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 = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 Dense grid: 280169 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 72599 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 260, 116) NL pseudopotentials 0.81 Mb ( 130, 408) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 3892) G-vector shells 0.01 Mb ( 954) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 260, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 95.96670, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 2.5 total cpu time spent up to now is 41.4 secs total energy = -587.69020187 Ry Harris-Foulkes estimate = -588.21328912 Ry estimated scf accuracy < 0.76826595 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 3.1 total cpu time spent up to now is 52.9 secs total energy = -587.71713486 Ry Harris-Foulkes estimate = -588.44775298 Ry estimated scf accuracy < 1.66821907 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 2.2 total cpu time spent up to now is 62.8 secs total energy = -588.03190792 Ry Harris-Foulkes estimate = -588.03893424 Ry estimated scf accuracy < 0.01674541 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 7.9 total cpu time spent up to now is 82.2 secs total energy = -588.04479032 Ry Harris-Foulkes estimate = -588.04628868 Ry estimated scf accuracy < 0.00366599 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-06, avg # of iterations = 2.0 total cpu time spent up to now is 92.9 secs total energy = -588.04528437 Ry Harris-Foulkes estimate = -588.04539886 Ry estimated scf accuracy < 0.00028031 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 104.3 secs total energy = -588.04535863 Ry Harris-Foulkes estimate = -588.04538020 Ry estimated scf accuracy < 0.00004634 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 3.4 total cpu time spent up to now is 115.3 secs total energy = -588.04535458 Ry Harris-Foulkes estimate = -588.04539811 Ry estimated scf accuracy < 0.00015194 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 2.3 total cpu time spent up to now is 125.2 secs total energy = -588.04537470 Ry Harris-Foulkes estimate = -588.04537481 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-10, avg # of iterations = 4.9 total cpu time spent up to now is 141.4 secs total energy = -588.04537525 Ry Harris-Foulkes estimate = -588.04537538 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 151.9 secs total energy = -588.04537529 Ry Harris-Foulkes estimate = -588.04537533 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 161.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9045 PWs) bands (ev): -25.0264 -25.0264 -24.9994 -24.9994 -24.9994 -24.9994 -24.9994 -24.9994 -7.9052 -7.9052 -7.9031 -7.9031 -7.9031 -7.9031 -7.7910 -7.7910 -6.8412 -6.8412 -6.8412 -6.8412 -6.8054 -6.8054 -6.7422 -6.7422 -6.7422 -6.7422 -6.6933 -6.6933 -6.6420 -6.6420 -6.6420 -6.6420 0.4170 0.4170 1.9834 1.9834 2.0017 2.0017 2.0017 2.0017 4.6403 4.6403 4.6403 4.6403 4.9480 4.9480 5.0141 5.0141 5.0141 5.0141 5.6327 5.6327 5.8597 5.8597 5.8597 5.8597 5.9858 5.9858 6.0653 6.0653 6.1929 6.1929 6.1929 6.1929 6.6800 6.6800 6.6800 6.6800 6.9330 6.9330 7.0270 7.0270 7.0270 7.0270 7.1916 7.1916 7.1917 7.1917 7.4279 7.4279 7.9692 7.9692 7.9692 7.9692 8.1178 8.1178 8.8833 8.8833 8.9601 8.9601 8.9601 8.9601 9.1724 9.1724 9.6916 9.6916 9.6916 9.6916 10.9310 10.9310 10.9740 10.9740 10.9740 10.9740 11.9136 11.9136 11.9966 11.9966 11.9966 11.9966 12.9572 12.9572 13.3355 13.3356 13.4299 13.4299 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 ( 9038 PWs) bands (ev): -25.0234 -25.0234 -25.0064 -25.0064 -24.9985 -24.9985 -24.9964 -24.9963 -7.9183 -7.9133 -7.9097 -7.9054 -7.8781 -7.8780 -7.8059 -7.8059 -6.8687 -6.8477 -6.8312 -6.8230 -6.8119 -6.7653 -6.7613 -6.7510 -6.7389 -6.7086 -6.6936 -6.6894 -6.6671 -6.6576 -6.6463 -6.6443 0.6058 0.6063 1.5714 1.5787 2.0404 2.0500 2.2090 2.2220 4.5340 4.6397 4.6836 4.7748 4.8791 4.9329 4.9768 5.0307 5.0574 5.2106 5.5020 5.6349 5.6624 5.7511 5.8336 5.8482 5.9381 5.9641 6.0026 6.1023 6.1241 6.1313 6.1768 6.4455 6.6240 6.6652 6.7080 6.7977 6.8310 6.9308 6.9865 7.0294 7.0437 7.1009 7.1769 7.2482 7.2784 7.3209 7.3292 7.4474 7.5355 7.6421 7.7846 8.0395 8.4509 8.5160 8.6464 8.6992 8.9040 8.9074 8.9746 9.1844 9.2603 9.3681 9.4603 9.6202 9.8356 9.9852 10.8550 10.9784 11.0127 11.0452 11.0802 11.2386 11.5646 11.6079 11.8784 11.9025 12.3008 12.3290 13.0212 13.0484 13.2405 13.3315 13.4029 13.4855 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 0.9976 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): -25.0156 -25.0156 -25.0155 -25.0155 -24.9968 -24.9968 -24.9967 -24.9967 -7.9181 -7.9181 -7.9117 -7.9117 -7.8413 -7.8413 -7.8412 -7.8412 -6.8662 -6.8662 -6.8265 -6.8265 -6.7838 -6.7838 -6.7370 -6.7370 -6.7154 -6.7154 -6.7040 -6.7040 -6.6636 -6.6636 -6.6599 -6.6599 1.0644 1.0644 1.0659 1.0659 2.1622 2.1622 2.1757 2.1757 4.6026 4.6026 4.7807 4.7807 4.8636 4.8636 5.0155 5.0155 5.1982 5.1982 5.4891 5.4891 5.6971 5.6971 5.7413 5.7413 5.8796 5.8796 6.0504 6.0504 6.0930 6.0930 6.3296 6.3296 6.7092 6.7092 6.8234 6.8234 6.8619 6.8619 6.9227 6.9227 7.0383 7.0383 7.2748 7.2748 7.3031 7.3031 7.4140 7.4140 7.6847 7.6847 7.8105 7.8105 8.3712 8.3712 8.4832 8.4832 8.9619 8.9619 9.0631 9.0631 9.3409 9.3409 9.4776 9.4776 10.5593 10.5593 10.7371 10.7371 11.1203 11.1203 11.1384 11.1384 11.5450 11.5450 11.6495 11.6495 12.9650 12.9650 12.9736 12.9736 13.4084 13.4084 13.5013 13.5014 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 ( 9068 PWs) bands (ev): -25.0207 -25.0207 -25.0081 -25.0081 -24.9995 -24.9995 -24.9963 -24.9963 -7.9185 -7.9145 -7.9042 -7.9005 -7.8751 -7.8734 -7.8195 -7.8189 -6.8626 -6.8569 -6.8287 -6.8078 -6.8031 -6.7810 -6.7648 -6.7454 -6.7417 -6.7147 -6.6946 -6.6914 -6.6871 -6.6550 -6.6411 -6.6355 0.7746 0.7761 1.5085 1.5150 1.9564 1.9630 2.2062 2.2159 4.5936 4.6706 4.7243 4.8237 4.8559 4.9580 4.9718 5.0441 5.1198 5.2953 5.4419 5.5202 5.6299 5.7093 5.7539 5.8728 5.8772 5.9477 6.0015 6.0524 6.1356 6.1515 6.2359 6.4038 6.4572 6.6805 6.6927 6.7999 6.8210 6.9051 6.9741 7.0210 7.0578 7.0976 7.1417 7.1883 7.2461 7.2968 7.3490 7.4166 7.5867 7.7220 7.7775 7.9281 8.3194 8.3430 8.6457 8.7522 8.8060 8.9284 9.0163 9.1280 9.3381 9.3698 9.4331 9.5225 10.1431 10.2343 10.8605 10.9232 10.9631 11.0702 11.5016 11.5230 11.7373 11.7671 11.9426 12.0456 12.3059 12.3592 13.1120 13.1307 13.3058 13.3387 13.4056 13.4989 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 0.0038 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 ( 9092 PWs) bands (ev): -25.0142 -25.0142 -25.0142 -25.0142 -24.9981 -24.9981 -24.9980 -24.9980 -7.9121 -7.9121 -7.9063 -7.9063 -7.8509 -7.8509 -7.8480 -7.8480 -6.8570 -6.8570 -6.8159 -6.8159 -6.7932 -6.7932 -6.7507 -6.7507 -6.7358 -6.7358 -6.7103 -6.7103 -6.6587 -6.6587 -6.6367 -6.6367 1.1682 1.1682 1.1746 1.1747 2.0571 2.0571 2.0693 2.0693 4.6837 4.6837 4.8159 4.8160 4.8816 4.8816 5.1073 5.1073 5.1918 5.1918 5.4782 5.4782 5.6013 5.6013 5.7741 5.7741 5.8326 5.8326 6.0560 6.0560 6.1011 6.1011 6.2842 6.2842 6.6002 6.6002 6.7235 6.7235 6.8202 6.8202 6.9357 6.9357 7.0600 7.0600 7.1668 7.1668 7.2485 7.2485 7.3409 7.3409 7.7227 7.7227 7.9168 7.9168 8.4753 8.4753 8.5891 8.5891 8.7849 8.7849 8.8982 8.8982 9.2276 9.2276 9.3785 9.3785 10.6875 10.6875 10.8099 10.8099 11.4694 11.4694 11.5313 11.5313 11.9034 11.9034 12.0228 12.0228 12.7381 12.7381 12.7872 12.7872 13.4635 13.4635 13.5134 13.5134 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 ( 9076 PWs) bands (ev): -25.0126 -25.0126 -25.0126 -25.0126 -24.9996 -24.9996 -24.9996 -24.9996 -7.9014 -7.9014 -7.9014 -7.9014 -7.8598 -7.8598 -7.8598 -7.8598 -6.8291 -6.8291 -6.8291 -6.8291 -6.7837 -6.7837 -6.7837 -6.7837 -6.7318 -6.7318 -6.7318 -6.7318 -6.6354 -6.6354 -6.6354 -6.6354 1.3112 1.3112 1.3113 1.3113 1.9260 1.9260 1.9261 1.9261 4.7547 4.7547 4.7547 4.7547 5.0357 5.0357 5.0357 5.0357 5.3910 5.3910 5.3910 5.3910 5.6330 5.6330 5.6330 5.6330 5.9169 5.9169 5.9169 5.9169 6.2656 6.2656 6.2656 6.2656 6.5168 6.5168 6.5169 6.5169 6.8419 6.8419 6.8419 6.8419 7.1161 7.1161 7.1161 7.1161 7.2226 7.2226 7.2226 7.2226 7.8349 7.8349 7.8349 7.8349 8.5433 8.5433 8.5433 8.5433 8.9116 8.9116 8.9117 8.9117 9.0881 9.0881 9.0881 9.0881 10.9002 10.9002 10.9002 10.9002 11.9751 11.9751 11.9751 11.9751 12.4244 12.4244 12.4244 12.4244 12.5843 12.5843 12.5843 12.5843 13.1734 13.1734 13.1734 13.1734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 9096 PWs) bands (ev): -25.0183 -25.0183 -25.0084 -25.0084 -25.0007 -25.0007 -24.9971 -24.9971 -7.9153 -7.9124 -7.9008 -7.8948 -7.8771 -7.8725 -7.8311 -7.8308 -6.8594 -6.8479 -6.8313 -6.8273 -6.7809 -6.7686 -6.7676 -6.7583 -6.7550 -6.7211 -6.7053 -6.6934 -6.6739 -6.6479 -6.6400 -6.6376 0.9256 0.9284 1.5076 1.5134 1.8848 1.8905 2.1490 2.1576 4.6770 4.7460 4.7815 4.8618 4.9340 4.9377 4.9917 5.0450 5.1474 5.3490 5.3982 5.5066 5.5363 5.6678 5.7959 5.8187 5.8984 5.9463 6.0187 6.0202 6.1082 6.1441 6.2296 6.3094 6.3957 6.5463 6.5996 6.7690 6.8064 6.8534 6.9505 7.0046 7.0345 7.0485 7.1675 7.1687 7.2262 7.3061 7.3140 7.3240 7.5394 7.6592 7.7363 7.7773 8.2974 8.3622 8.4402 8.5113 8.5931 8.6504 9.3755 9.4418 9.5767 9.7809 9.9555 10.0849 10.1219 10.1259 10.5476 10.6163 11.2232 11.3272 11.4549 11.4897 11.7435 11.9112 12.2166 12.2429 12.4056 12.4740 13.1096 13.1593 13.3016 13.3223 13.5342 13.6224 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 0.9997 0.2159 0.0178 0.0134 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 ( 9090 PWs) bands (ev): -25.0127 -25.0127 -25.0127 -25.0127 -24.9995 -24.9995 -24.9995 -24.9995 -7.9073 -7.9073 -7.9013 -7.9013 -7.8593 -7.8593 -7.8548 -7.8548 -6.8496 -6.8496 -6.8260 -6.8260 -6.7834 -6.7834 -6.7652 -6.7652 -6.7430 -6.7430 -6.6969 -6.6969 -6.6600 -6.6600 -6.6355 -6.6355 1.2686 1.2686 1.2753 1.2754 1.9712 1.9713 1.9820 1.9820 4.7722 4.7723 4.8735 4.8735 4.9243 4.9243 5.1512 5.1512 5.1993 5.1993 5.4680 5.4680 5.5765 5.5765 5.7741 5.7742 5.8647 5.8647 5.9950 5.9950 6.1121 6.1121 6.2494 6.2494 6.5015 6.5015 6.5972 6.5972 6.7331 6.7331 6.9032 6.9032 7.0494 7.0494 7.1086 7.1086 7.2450 7.2450 7.3275 7.3275 7.5427 7.5427 7.7384 7.7384 8.1716 8.1716 8.2147 8.2147 9.1165 9.1165 9.2062 9.2062 9.7848 9.7848 9.9530 9.9530 10.6610 10.6610 10.7847 10.7847 11.3178 11.3178 11.4458 11.4458 12.1176 12.1176 12.2201 12.2201 12.7070 12.7070 12.7355 12.7356 13.3955 13.3955 13.4308 13.4308 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 0.9998 0.9998 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 ( 9064 PWs) bands (ev): -25.0107 -25.0107 -25.0107 -25.0107 -25.0015 -25.0015 -25.0015 -25.0015 -7.8986 -7.8986 -7.8954 -7.8954 -7.8689 -7.8689 -7.8649 -7.8649 -6.8398 -6.8398 -6.8237 -6.8237 -6.8035 -6.8035 -6.7713 -6.7713 -6.7312 -6.7312 -6.7015 -6.7015 -6.6499 -6.6498 -6.6401 -6.6401 1.4095 1.4095 1.4126 1.4127 1.8506 1.8506 1.8519 1.8520 4.8488 4.8488 4.8948 4.8948 5.0450 5.0450 5.0799 5.0799 5.3916 5.3916 5.4225 5.4225 5.6164 5.6164 5.6699 5.6699 5.9176 5.9176 5.9575 5.9575 6.1066 6.1066 6.2076 6.2076 6.4080 6.4080 6.4264 6.4264 6.7407 6.7407 6.7438 6.7438 7.0124 7.0124 7.1327 7.1327 7.1373 7.1373 7.2662 7.2662 7.5319 7.5319 7.7029 7.7029 7.8850 7.8851 8.0033 8.0033 9.6527 9.6527 9.7169 9.7169 9.8683 9.8683 9.9007 9.9007 10.8323 10.8324 10.8461 10.8461 11.4764 11.4764 11.6061 11.6061 12.1702 12.1702 12.2357 12.2357 12.5813 12.5813 12.5973 12.5973 13.2630 13.2630 13.2921 13.2921 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 ( 9104 PWs) bands (ev): -25.0061 -25.0061 -25.0061 -25.0061 -25.0061 -25.0061 -25.0061 -25.0061 -7.8859 -7.8859 -7.8859 -7.8859 -7.8859 -7.8859 -7.8756 -7.8756 -6.8500 -6.8500 -6.8033 -6.8033 -6.8033 -6.8033 -6.8033 -6.8033 -6.6841 -6.6841 -6.6841 -6.6841 -6.6841 -6.6841 -6.6497 -6.6497 1.6380 1.6380 1.6449 1.6449 1.6449 1.6449 1.6449 1.6449 4.9356 4.9356 5.0622 5.0622 5.0623 5.0623 5.0623 5.0623 5.5564 5.5564 5.6007 5.6007 5.6008 5.6008 5.6008 5.6008 5.9397 5.9397 5.9397 5.9397 5.9397 5.9397 6.0900 6.0900 6.3769 6.3769 6.4615 6.4615 6.4615 6.4615 6.4615 6.4615 6.9837 6.9837 7.1252 7.1252 7.1252 7.1252 7.1252 7.1252 7.5676 7.5676 7.5676 7.5676 7.5676 7.5676 7.7937 7.7937 10.4773 10.4773 10.4773 10.4773 10.4773 10.4773 10.8854 10.8854 10.9570 10.9570 10.9801 10.9801 10.9801 10.9801 10.9802 10.9802 11.8565 11.8565 12.0119 12.0119 12.0119 12.0119 12.0120 12.0120 13.4683 13.4685 13.5459 13.5459 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 = 0.2500-0.0000-0.2500 ( 9068 PWs) bands (ev): -25.0207 -25.0207 -25.0081 -25.0081 -24.9995 -24.9995 -24.9963 -24.9963 -7.9185 -7.9145 -7.9042 -7.9005 -7.8751 -7.8734 -7.8195 -7.8189 -6.8626 -6.8569 -6.8287 -6.8078 -6.8031 -6.7810 -6.7648 -6.7454 -6.7417 -6.7147 -6.6946 -6.6914 -6.6871 -6.6550 -6.6411 -6.6355 0.7746 0.7761 1.5085 1.5150 1.9564 1.9630 2.2062 2.2159 4.5936 4.6706 4.7244 4.8237 4.8559 4.9580 4.9718 5.0441 5.1198 5.2953 5.4419 5.5202 5.6299 5.7093 5.7539 5.8728 5.8772 5.9477 6.0015 6.0524 6.1356 6.1515 6.2359 6.4038 6.4572 6.6805 6.6927 6.7999 6.8210 6.9051 6.9741 7.0210 7.0578 7.0976 7.1417 7.1883 7.2461 7.2968 7.3490 7.4166 7.5867 7.7220 7.7775 7.9281 8.3194 8.3430 8.6457 8.7522 8.8060 8.9284 9.0163 9.1280 9.3381 9.3697 9.4331 9.5225 10.1431 10.2343 10.8605 10.9232 10.9631 11.0702 11.5016 11.5230 11.7373 11.7671 11.9426 12.0456 12.3059 12.3592 13.1120 13.1307 13.3058 13.3387 13.4056 13.4989 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 0.0038 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 = 0.2500-0.0000 0.5000 ( 9092 PWs) bands (ev): -25.0142 -25.0142 -25.0142 -25.0142 -24.9981 -24.9981 -24.9980 -24.9980 -7.9123 -7.9123 -7.9060 -7.9060 -7.8514 -7.8514 -7.8476 -7.8476 -6.8580 -6.8580 -6.8152 -6.8152 -6.7900 -6.7900 -6.7552 -6.7552 -6.7347 -6.7347 -6.7101 -6.7101 -6.6584 -6.6584 -6.6367 -6.6367 1.1699 1.1699 1.1731 1.1732 2.0578 2.0578 2.0697 2.0697 4.6670 4.6670 4.7825 4.7825 4.9099 4.9099 5.1097 5.1097 5.1938 5.1938 5.4802 5.4802 5.6004 5.6004 5.7723 5.7723 5.8473 5.8473 6.0229 6.0229 6.1363 6.1363 6.3354 6.3354 6.6197 6.6197 6.7128 6.7128 6.7724 6.7724 6.9614 6.9614 7.0480 7.0480 7.1399 7.1399 7.3063 7.3063 7.3773 7.3773 7.6785 7.6785 7.8627 7.8627 8.3681 8.3681 8.4453 8.4453 8.8466 8.8466 9.0179 9.0179 9.3092 9.3092 9.4519 9.4519 10.6813 10.6813 10.7404 10.7404 11.5202 11.5202 11.5639 11.5639 11.8266 11.8266 11.9500 11.9500 12.8470 12.8470 12.9197 12.9197 13.3276 13.3276 13.3458 13.3458 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 ( 9096 PWs) bands (ev): -25.0183 -25.0183 -25.0084 -25.0084 -25.0007 -25.0007 -24.9971 -24.9971 -7.9153 -7.9125 -7.9008 -7.8948 -7.8771 -7.8725 -7.8311 -7.8308 -6.8594 -6.8479 -6.8313 -6.8273 -6.7809 -6.7686 -6.7676 -6.7583 -6.7550 -6.7211 -6.7053 -6.6934 -6.6739 -6.6479 -6.6400 -6.6376 0.9256 0.9284 1.5076 1.5134 1.8847 1.8905 2.1490 2.1576 4.6770 4.7460 4.7815 4.8618 4.9340 4.9377 4.9917 5.0450 5.1474 5.3490 5.3982 5.5066 5.5363 5.6678 5.7958 5.8187 5.8984 5.9463 6.0187 6.0202 6.1082 6.1441 6.2296 6.3094 6.3957 6.5463 6.5996 6.7690 6.8064 6.8534 6.9505 7.0046 7.0345 7.0485 7.1675 7.1687 7.2262 7.3061 7.3140 7.3240 7.5394 7.6592 7.7363 7.7773 8.2974 8.3623 8.4402 8.5113 8.5931 8.6504 9.3754 9.4418 9.5767 9.7809 9.9555 10.0850 10.1219 10.1259 10.5476 10.6163 11.2232 11.3272 11.4549 11.4897 11.7435 11.9112 12.2166 12.2429 12.4056 12.4740 13.1096 13.1593 13.3016 13.3223 13.5343 13.6223 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 0.9997 0.2157 0.0178 0.0134 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 ( 9090 PWs) bands (ev): -25.0127 -25.0127 -25.0127 -25.0127 -24.9995 -24.9995 -24.9995 -24.9995 -7.9073 -7.9073 -7.9013 -7.9013 -7.8593 -7.8593 -7.8548 -7.8548 -6.8496 -6.8496 -6.8260 -6.8260 -6.7834 -6.7834 -6.7652 -6.7652 -6.7430 -6.7430 -6.6969 -6.6969 -6.6600 -6.6600 -6.6355 -6.6355 1.2686 1.2686 1.2753 1.2754 1.9712 1.9712 1.9820 1.9820 4.7722 4.7722 4.8735 4.8735 4.9243 4.9243 5.1512 5.1512 5.1993 5.1993 5.4680 5.4680 5.5765 5.5765 5.7741 5.7742 5.8647 5.8647 5.9950 5.9950 6.1121 6.1121 6.2494 6.2494 6.5015 6.5015 6.5972 6.5972 6.7331 6.7332 6.9032 6.9032 7.0494 7.0494 7.1086 7.1086 7.2450 7.2450 7.3275 7.3275 7.5427 7.5427 7.7384 7.7384 8.1716 8.1716 8.2147 8.2147 9.1165 9.1165 9.2062 9.2062 9.7848 9.7848 9.9530 9.9530 10.6610 10.6610 10.7847 10.7847 11.3178 11.3178 11.4458 11.4458 12.1176 12.1176 12.2201 12.2201 12.7070 12.7070 12.7355 12.7356 13.3955 13.3956 13.4308 13.4308 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 0.9998 0.9998 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 10.0674 ev ! total energy = -588.04537531 Ry Harris-Foulkes estimate = -588.04537531 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.08993761 Ry hartree contribution = 80.08363220 Ry xc contribution = -193.27336671 Ry ewald contribution = -435.76561055 Ry smearing contrib. (-TS) = -0.00009263 Ry convergence has been achieved in 11 iterations Writing output data file SrSiPt.save init_run : 9.98s CPU 5.55s WALL ( 1 calls) electrons : 214.60s CPU 144.74s WALL ( 1 calls) Called by init_run: wfcinit : 7.97s CPU 4.39s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 166.59s CPU 119.06s WALL ( 12 calls) sum_band : 38.31s CPU 20.48s WALL ( 12 calls) v_of_rho : 0.56s CPU 0.30s WALL ( 12 calls) v_h : 0.07s CPU 0.04s WALL ( 12 calls) v_xc : 0.50s CPU 0.26s WALL ( 12 calls) newd : 9.11s CPU 4.82s WALL ( 12 calls) mix_rho : 0.36s CPU 0.20s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.19s WALL ( 350 calls) cegterg : 161.10s CPU 116.19s WALL ( 168 calls) Called by sum_band: sum_band:bec : 7.96s CPU 4.03s WALL ( 168 calls) addusdens : 3.68s CPU 2.23s WALL ( 12 calls) Called by *egterg: h_psi : 113.55s CPU 73.41s WALL ( 767 calls) s_psi : 9.89s CPU 6.78s WALL ( 767 calls) g_psi : 0.13s CPU 0.06s WALL ( 585 calls) cdiaghg : 32.34s CPU 29.94s WALL ( 739 calls) cegterg:over : 4.06s CPU 3.93s WALL ( 585 calls) cegterg:upda : 3.42s CPU 2.64s WALL ( 585 calls) cegterg:last : 0.79s CPU 0.80s WALL ( 168 calls) cdiaghg:chol : 1.27s CPU 1.24s WALL ( 739 calls) cdiaghg:inve : 0.91s CPU 0.88s WALL ( 739 calls) cdiaghg:para : 2.20s CPU 2.17s WALL ( 1478 calls) Called by h_psi: h_psi:vloc : 94.25s CPU 60.49s WALL ( 767 calls) h_psi:vnl : 19.12s CPU 12.81s WALL ( 767 calls) add_vuspsi : 11.04s CPU 7.27s WALL ( 767 calls) General routines calbec : 12.05s CPU 7.59s WALL ( 935 calls) fft : 1.40s CPU 0.73s WALL ( 366 calls) ffts : 0.12s CPU 0.08s WALL ( 96 calls) fftw : 110.52s CPU 68.77s WALL ( 269080 calls) interpolate : 0.41s CPU 0.22s WALL ( 96 calls) Parallel routines fft_scatter : 76.68s CPU 49.23s WALL ( 269542 calls) PWSCF : 3m51.44s CPU 2m47.44s WALL This run was terminated on: 6:47:32 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=