Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:37 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 103 44 12 4737 1334 196 Max 104 45 13 4740 1355 201 Sum 3713 1605 441 170589 48489 7153 bravais-lattice index = 14 lattice parameter (alat) = 9.2539 a.u. unit-cell volume = 792.4530 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 9.253894 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: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 18.00 106.42000 Pd( 1.00) Ga 13.00 69.72300 Ga( 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 and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 170589 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 48489 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 350, 148) NL pseudopotentials 0.73 Mb ( 175, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 4739) G-vector shells 0.01 Mb ( 813) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.16 Mb ( 350, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.23 Mb ( 272, 2, 148) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 123.98762, renormalised to 124.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.8 secs total energy = -1721.86128820 Ry Harris-Foulkes estimate = -1722.59475516 Ry estimated scf accuracy < 0.87384931 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-04, avg # of iterations = 2.9 total cpu time spent up to now is 27.9 secs total energy = -1721.75258583 Ry Harris-Foulkes estimate = -1723.03872447 Ry estimated scf accuracy < 3.38323849 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-04, avg # of iterations = 2.1 total cpu time spent up to now is 34.5 secs total energy = -1722.35831849 Ry Harris-Foulkes estimate = -1722.36572162 Ry estimated scf accuracy < 0.01700590 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.8 total cpu time spent up to now is 41.8 secs total energy = -1722.36172010 Ry Harris-Foulkes estimate = -1722.36248370 Ry estimated scf accuracy < 0.00132349 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.5 total cpu time spent up to now is 48.5 secs total energy = -1722.36203585 Ry Harris-Foulkes estimate = -1722.36204419 Ry estimated scf accuracy < 0.00002609 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 2.7 total cpu time spent up to now is 55.1 secs total energy = -1722.36204056 Ry Harris-Foulkes estimate = -1722.36204078 Ry estimated scf accuracy < 0.00000059 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 62.4 secs total energy = -1722.36204073 Ry Harris-Foulkes estimate = -1722.36204074 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 2.1 total cpu time spent up to now is 69.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -67.8758 -67.8758 -67.8652 -67.8652 -67.8652 -67.8652 -67.8652 -67.8652 -36.7074 -36.7074 -36.7074 -36.7074 -36.7065 -36.7065 -36.6710 -36.6710 -32.2764 -32.2764 -32.2663 -32.2663 -32.2663 -32.2663 -32.2418 -32.2418 -32.2259 -32.2259 -32.2259 -32.2259 -32.1802 -32.1802 -32.1802 -32.1802 1.8498 1.8498 1.8574 1.8574 1.8574 1.8574 1.8691 1.8691 1.8691 1.8691 1.8853 1.8853 1.8853 1.8853 1.8920 1.8920 2.2757 2.2757 2.2902 2.2902 2.2902 2.2902 2.3087 2.3087 2.3109 2.3109 2.3507 2.3507 2.3507 2.3507 2.3747 2.3747 2.3747 2.3747 2.3844 2.3844 2.4020 2.4020 2.4020 2.4020 6.1299 6.1299 10.1083 10.1083 10.1083 10.1083 10.1384 10.1384 12.2569 12.2569 12.2959 12.2959 12.2959 12.2959 12.6532 12.6532 12.6532 12.6532 12.6575 12.6575 12.7863 12.7863 13.1576 13.1576 13.1576 13.1576 13.3597 13.3597 13.3597 13.3597 13.4103 13.4103 14.1335 14.1335 14.1335 14.1335 14.1743 14.1743 14.8847 14.8847 14.8847 14.8847 15.6097 15.6097 15.7522 15.7522 15.7522 15.7522 16.4518 16.4518 16.5437 16.5437 16.5437 16.5437 20.0379 20.0379 20.0379 20.0379 20.0900 20.0900 21.1724 21.1724 21.1724 21.1724 21.7510 21.7510 21.9029 21.9029 21.9029 21.9029 22.7512 22.7512 23.9937 23.9938 24.1069 24.1069 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.2000 ( 6055 PWs) bands (ev): -67.8750 -67.8750 -67.8674 -67.8674 -67.8650 -67.8650 -67.8641 -67.8641 -36.7113 -36.7105 -36.7082 -36.7077 -36.7001 -36.6997 -36.6737 -36.6737 -32.2827 -32.2719 -32.2700 -32.2686 -32.2640 -32.2560 -32.2487 -32.2444 -32.2365 -32.2221 -32.2188 -32.2099 -32.1876 -32.1832 -32.1812 -32.1805 1.8470 1.8515 1.8554 1.8565 1.8597 1.8605 1.8665 1.8676 1.8701 1.8723 1.8766 1.8825 1.8859 1.8883 1.8901 1.8912 2.2675 2.2802 2.2818 2.2902 2.2973 2.3041 2.3046 2.3146 2.3155 2.3196 2.3293 2.3311 2.3475 2.3576 2.3605 2.3675 2.3710 2.3786 2.3848 2.3942 2.3978 2.4014 2.4028 2.4180 6.3965 6.3966 9.3927 9.3983 10.1758 10.1879 10.5413 10.5745 11.8339 11.8554 12.2978 12.3028 12.4549 12.4916 12.5550 12.5639 12.5853 12.6072 12.8922 12.9083 12.9293 12.9513 12.9876 13.0172 13.0361 13.1535 13.1758 13.2053 13.4592 13.4926 13.5949 13.7331 13.9476 14.0438 14.1308 14.2533 14.4025 14.4189 14.7534 14.8069 14.8261 14.8715 14.9911 15.0625 15.5683 15.5866 15.6834 15.7129 16.3987 16.4212 16.4632 16.5227 18.1974 18.2169 18.9608 18.9817 19.3335 19.3825 19.8172 19.9221 20.0363 20.0855 21.4365 21.4871 22.0598 22.0811 22.1058 22.1293 22.3546 22.3767 23.3360 23.4009 24.0935 24.0940 24.9440 24.9793 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.4000 ( 6050 PWs) bands (ev): -67.8730 -67.8730 -67.8702 -67.8702 -67.8644 -67.8644 -67.8639 -67.8639 -36.7118 -36.7110 -36.7102 -36.7095 -36.6906 -36.6903 -36.6809 -36.6808 -32.2837 -32.2794 -32.2666 -32.2651 -32.2583 -32.2571 -32.2554 -32.2495 -32.2313 -32.2203 -32.2041 -32.1962 -32.1942 -32.1895 -32.1895 -32.1862 1.8500 1.8503 1.8550 1.8593 1.8594 1.8628 1.8632 1.8662 1.8689 1.8718 1.8763 1.8783 1.8812 1.8862 1.8879 1.8895 2.2691 2.2756 2.2849 2.2944 2.2962 2.2988 2.3148 2.3164 2.3181 2.3224 2.3250 2.3362 2.3417 2.3422 2.3509 2.3520 2.3571 2.3662 2.3896 2.3960 2.4051 2.4068 2.4159 2.4237 7.1634 7.1634 8.2859 8.2866 10.3584 10.3789 10.6007 10.6275 11.6838 11.7280 12.0098 12.0666 12.5699 12.6196 12.6242 12.6349 12.7771 12.7867 12.7970 12.8004 12.9293 12.9462 12.9587 12.9819 13.1110 13.2352 13.3545 13.4633 13.7138 13.8059 13.8853 13.8958 13.9054 13.9627 14.1497 14.2821 14.3985 14.4203 14.5615 14.6124 14.6398 14.6952 15.0426 15.0706 15.2498 15.2698 15.5750 15.6501 16.2323 16.3099 16.3872 16.5096 18.3504 18.3832 18.6228 18.6414 18.6744 18.7061 18.7184 18.8011 21.2659 21.2737 21.9138 21.9747 22.4744 22.5333 22.5547 22.5776 23.1654 23.1742 23.2084 23.2446 23.2738 23.3203 24.3984 24.4008 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2000 0.2000 ( 6082 PWs) bands (ev): -67.8744 -67.8744 -67.8680 -67.8680 -67.8652 -67.8652 -67.8639 -67.8639 -36.7118 -36.7113 -36.7071 -36.7070 -36.6981 -36.6975 -36.6761 -36.6761 -32.2832 -32.2748 -32.2719 -32.2641 -32.2617 -32.2538 -32.2509 -32.2423 -32.2395 -32.2285 -32.2100 -32.2036 -32.1910 -32.1907 -32.1812 -32.1792 1.8456 1.8505 1.8564 1.8571 1.8579 1.8604 1.8633 1.8695 1.8700 1.8725 1.8753 1.8784 1.8835 1.8866 1.8924 1.8934 2.2698 2.2771 2.2844 2.2931 2.2954 2.3007 2.3076 2.3116 2.3171 2.3222 2.3287 2.3363 2.3414 2.3490 2.3579 2.3649 2.3665 2.3758 2.3850 2.3890 2.3968 2.4015 2.4097 2.4224 6.6588 6.6591 9.3458 9.3552 9.8910 9.8931 10.6846 10.7114 11.7861 11.8218 12.1118 12.1796 12.2785 12.3519 12.4041 12.4428 12.7373 12.7472 12.8790 12.8843 12.9547 12.9895 13.0233 13.1052 13.1938 13.2360 13.3397 13.3575 13.4164 13.4820 13.5872 13.6692 13.8908 13.9954 14.0906 14.1994 14.5364 14.5708 14.6312 14.6747 14.7190 14.7854 14.9678 15.0023 15.1301 15.1841 15.6496 15.6957 16.4113 16.4309 16.9489 16.9753 18.0882 18.1656 18.8608 18.9086 19.2040 19.2835 19.8979 19.9634 20.1987 20.2703 20.7019 20.7240 21.8995 21.9632 22.2201 22.2409 23.0276 23.1219 23.1909 23.2131 23.9126 23.9376 24.3582 24.4133 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9567 0.7616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 6080 PWs) bands (ev): -67.8725 -67.8725 -67.8701 -67.8701 -67.8648 -67.8648 -67.8642 -67.8642 -36.7109 -36.7105 -36.7086 -36.7083 -36.6911 -36.6908 -36.6826 -36.6826 -32.2826 -32.2792 -32.2691 -32.2639 -32.2591 -32.2529 -32.2518 -32.2482 -32.2343 -32.2247 -32.2071 -32.2025 -32.1940 -32.1896 -32.1854 -32.1823 1.8475 1.8503 1.8548 1.8562 1.8580 1.8609 1.8625 1.8654 1.8678 1.8708 1.8757 1.8765 1.8810 1.8849 1.8929 1.8934 2.2753 2.2805 2.2844 2.2927 2.2955 2.2979 2.3039 2.3094 2.3206 2.3253 2.3291 2.3306 2.3400 2.3427 2.3508 2.3572 2.3611 2.3725 2.3796 2.3841 2.4019 2.4084 2.4154 2.4246 7.4102 7.4106 8.4891 8.4900 10.0848 10.0919 10.5256 10.5402 11.7321 11.7663 11.8760 11.9178 12.3870 12.4495 12.5231 12.5594 12.7458 12.7547 12.8169 12.8651 12.9092 12.9512 12.9593 12.9920 13.1762 13.2326 13.4395 13.5085 13.7255 13.7973 13.8621 13.9447 13.9917 14.0628 14.1530 14.1702 14.2961 14.3488 14.4509 14.4890 14.5824 14.6678 14.9021 14.9067 15.2398 15.2502 15.7119 15.7627 15.9953 15.9993 16.2568 16.2852 18.2577 18.3085 18.4959 18.5397 19.4884 19.5040 20.0701 20.1023 20.3190 20.3427 21.0536 21.0911 21.7572 21.7903 21.9537 21.9904 22.2746 22.3098 24.3449 24.3931 24.7436 24.8158 25.1810 25.2470 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4000 0.4000 ( 6070 PWs) bands (ev): -67.8713 -67.8713 -67.8702 -67.8702 -67.8652 -67.8652 -67.8648 -67.8648 -36.7086 -36.7084 -36.7070 -36.7070 -36.6906 -36.6904 -36.6869 -36.6868 -32.2793 -32.2770 -32.2723 -32.2691 -32.2542 -32.2488 -32.2472 -32.2452 -32.2350 -32.2276 -32.2179 -32.2152 -32.1880 -32.1852 -32.1830 -32.1822 1.8456 1.8478 1.8505 1.8513 1.8596 1.8632 1.8641 1.8670 1.8684 1.8699 1.8741 1.8763 1.8822 1.8855 1.8902 1.8913 2.2814 2.2855 2.2924 2.2937 2.2942 2.2983 2.3041 2.3069 2.3126 2.3166 2.3207 2.3243 2.3388 2.3456 2.3474 2.3528 2.3662 2.3765 2.3828 2.3895 2.3973 2.4029 2.4106 2.4191 8.0992 8.1003 8.8485 8.8514 9.4477 9.4493 9.9870 9.9923 11.8853 11.9323 12.0309 12.0729 12.1342 12.1944 12.4052 12.4300 12.6754 12.6947 12.7768 12.7931 12.9690 12.9903 13.0520 13.1675 13.3535 13.4337 13.4933 13.5560 13.6990 13.7608 13.7908 13.8367 13.9557 13.9689 14.0763 14.1193 14.1591 14.2032 14.2964 14.3602 14.5221 14.5454 14.7266 14.7493 14.8748 14.9244 15.1230 15.1712 16.6328 16.6838 17.0821 17.0927 17.7232 17.7383 18.3766 18.4034 19.3414 19.3606 19.8878 19.9029 20.2449 20.2678 20.5060 20.5161 22.0976 22.1180 22.8220 22.8387 23.5479 23.5697 23.6657 23.6829 25.4643 25.5105 25.8163 25.8908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.2000 ( 6064 PWs) bands (ev): -67.8737 -67.8737 -67.8683 -67.8683 -67.8655 -67.8655 -67.8640 -67.8640 -36.7116 -36.7112 -36.7062 -36.7059 -36.6972 -36.6964 -36.6784 -36.6783 -32.2836 -32.2765 -32.2731 -32.2612 -32.2554 -32.2553 -32.2525 -32.2437 -32.2346 -32.2340 -32.2069 -32.1991 -32.1988 -32.1883 -32.1863 -32.1770 1.8453 1.8487 1.8560 1.8565 1.8569 1.8599 1.8609 1.8701 1.8705 1.8736 1.8739 1.8758 1.8812 1.8887 1.8937 1.8943 2.2728 2.2795 2.2800 2.2891 2.3022 2.3035 2.3036 2.3110 2.3154 2.3240 2.3259 2.3373 2.3394 2.3466 2.3568 2.3585 2.3732 2.3758 2.3783 2.3919 2.3937 2.3965 2.4097 2.4256 6.9166 6.9168 9.3616 9.3764 9.8116 9.8212 10.6423 10.6684 11.5746 11.5944 11.9463 12.0130 12.4101 12.4151 12.4254 12.5296 12.6461 12.6878 12.8708 12.8795 12.9396 13.0343 13.1051 13.1233 13.1362 13.2323 13.3041 13.3634 13.4995 13.5395 13.6540 13.8237 13.8963 13.9816 14.2068 14.2380 14.4987 14.5448 14.5688 14.5750 14.7456 14.7748 14.7909 14.9288 15.0344 15.0698 15.1185 15.1510 16.9073 16.9735 16.9746 16.9852 17.5464 17.6442 18.5053 18.5873 19.1068 19.1752 20.2037 20.2535 20.7461 20.7580 21.2346 21.2369 21.6112 21.6153 22.1838 22.1844 22.8262 22.9927 23.3175 23.4695 24.1252 24.1267 25.2241 25.2583 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.7849 0.7705 0.6065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.4000 ( 6059 PWs) bands (ev): -67.8720 -67.8720 -67.8698 -67.8698 -67.8652 -67.8652 -67.8645 -67.8645 -36.7099 -36.7095 -36.7072 -36.7069 -36.6919 -36.6915 -36.6844 -36.6842 -32.2833 -32.2806 -32.2695 -32.2625 -32.2550 -32.2522 -32.2499 -32.2465 -32.2366 -32.2272 -32.2089 -32.2026 -32.1974 -32.1918 -32.1839 -32.1791 1.8461 1.8479 1.8521 1.8553 1.8572 1.8595 1.8629 1.8645 1.8699 1.8721 1.8737 1.8765 1.8823 1.8877 1.8923 1.8936 2.2763 2.2790 2.2846 2.2902 2.2954 2.2985 2.3044 2.3131 2.3181 2.3226 2.3254 2.3289 2.3367 2.3485 2.3535 2.3571 2.3662 2.3743 2.3764 2.3826 2.3965 2.4041 2.4121 2.4232 7.6499 7.6505 8.6779 8.6807 10.0235 10.0303 10.4827 10.5002 11.4683 11.4755 11.7659 11.8033 12.3698 12.4272 12.5411 12.5783 12.6909 12.7212 12.8355 12.8684 12.9422 12.9653 13.0079 13.0216 13.3203 13.3439 13.4618 13.5314 13.6949 13.7624 13.7736 13.8841 13.9931 14.0327 14.1556 14.2353 14.2822 14.3235 14.3892 14.4350 14.5249 14.5904 14.6609 14.6995 15.0797 15.1665 15.3154 15.4370 15.8818 15.9297 16.2019 16.2809 18.0328 18.0524 18.7659 18.7851 19.3219 19.3418 19.8428 19.8628 20.9286 20.9440 21.2484 21.2717 22.1067 22.1397 22.8571 22.8995 23.3405 23.3991 23.6909 23.7708 24.0305 24.0855 25.4359 25.5054 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4000 0.4000 ( 6058 PWs) bands (ev): -67.8708 -67.8708 -67.8698 -67.8698 -67.8657 -67.8657 -67.8652 -67.8652 -36.7072 -36.7069 -36.7055 -36.7052 -36.6921 -36.6917 -36.6886 -36.6884 -32.2838 -32.2827 -32.2669 -32.2629 -32.2526 -32.2498 -32.2475 -32.2436 -32.2355 -32.2278 -32.2170 -32.2109 -32.1949 -32.1927 -32.1803 -32.1784 1.8456 1.8466 1.8487 1.8513 1.8583 1.8597 1.8618 1.8647 1.8702 1.8723 1.8736 1.8767 1.8840 1.8880 1.8907 1.8921 2.2764 2.2784 2.2861 2.2888 2.2950 2.2988 2.3016 2.3098 2.3163 2.3184 2.3236 2.3286 2.3402 2.3490 2.3519 2.3574 2.3677 2.3739 2.3811 2.3858 2.3942 2.3974 2.4057 2.4153 8.3153 8.3166 9.0059 9.0120 9.6087 9.6160 10.0863 10.0946 11.5093 11.5192 11.7415 11.7707 12.2566 12.2905 12.4343 12.4668 12.6660 12.6909 12.7327 12.7605 12.9347 12.9721 12.9969 13.0471 13.4041 13.4264 13.5167 13.5648 13.6208 13.7071 13.7674 13.8422 14.0021 14.0698 14.1138 14.1876 14.2444 14.3119 14.3248 14.4195 14.4409 14.4816 14.5852 14.6079 14.8179 14.8494 15.0171 15.0885 15.9507 15.9917 16.5157 16.5253 17.0741 17.0834 17.7707 17.7923 19.9606 19.9695 20.3635 20.3891 21.6933 21.7145 22.1804 22.1878 22.6578 22.6980 23.0203 23.0373 23.6917 23.7234 23.9757 23.9903 25.0114 25.0578 25.4312 25.5009 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 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 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 6058 PWs) bands (ev): -67.8696 -67.8696 -67.8690 -67.8690 -67.8667 -67.8667 -67.8663 -67.8663 -36.7038 -36.7034 -36.7024 -36.7019 -36.6949 -36.6943 -36.6928 -36.6924 -32.2876 -32.2873 -32.2606 -32.2556 -32.2537 -32.2509 -32.2488 -32.2458 -32.2288 -32.2216 -32.2169 -32.2065 -32.2053 -32.2023 -32.1783 -32.1776 1.8450 1.8459 1.8494 1.8523 1.8561 1.8568 1.8577 1.8602 1.8744 1.8749 1.8753 1.8806 1.8820 1.8865 1.8913 1.8919 2.2738 2.2747 2.2802 2.2834 2.2875 2.2899 2.2925 2.2990 2.3288 2.3297 2.3340 2.3404 2.3457 2.3487 2.3558 2.3587 2.3725 2.3727 2.3830 2.3846 2.3848 2.3893 2.3956 2.4043 8.8882 8.8911 9.3360 9.3489 9.7250 9.7415 10.0263 10.0382 11.3190 11.3202 11.4802 11.5127 12.2017 12.2446 12.3097 12.3136 12.6883 12.7197 12.7654 12.7867 12.8014 12.8317 12.9216 13.0323 13.1708 13.2289 13.3126 13.3662 13.3677 13.4013 13.4502 13.4950 14.1775 14.2049 14.2307 14.2917 14.3527 14.4179 14.4194 14.5012 14.5527 14.5962 14.6183 14.6598 14.6741 14.7520 14.8238 14.8611 15.7376 15.7907 15.9603 15.9883 16.3746 16.3981 16.7553 16.7844 21.3031 21.3226 21.7726 21.8443 22.5926 22.7064 23.5060 23.5633 23.5707 23.6053 23.6224 23.7539 24.1484 24.2891 24.3742 24.4508 24.6359 24.6553 25.5058 25.5444 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.2000 ( 6080 PWs) bands (ev): -67.8725 -67.8725 -67.8701 -67.8701 -67.8648 -67.8648 -67.8642 -67.8642 -36.7109 -36.7105 -36.7085 -36.7083 -36.6911 -36.6908 -36.6827 -36.6825 -32.2826 -32.2790 -32.2693 -32.2640 -32.2596 -32.2530 -32.2516 -32.2477 -32.2344 -32.2245 -32.2076 -32.2019 -32.1941 -32.1904 -32.1844 -32.1827 1.8462 1.8487 1.8552 1.8572 1.8587 1.8617 1.8626 1.8640 1.8705 1.8726 1.8764 1.8776 1.8809 1.8856 1.8897 1.8913 2.2726 2.2783 2.2863 2.2938 2.2972 2.3001 2.3055 2.3143 2.3159 2.3250 2.3265 2.3336 2.3379 2.3390 2.3502 2.3507 2.3644 2.3774 2.3821 2.3900 2.3959 2.4080 2.4152 2.4235 7.4090 7.4097 8.4857 8.4878 10.0792 10.0876 10.5168 10.5342 11.7636 11.7932 11.8789 11.9336 12.3726 12.4167 12.4880 12.5009 12.8023 12.8162 12.8513 12.9239 12.9695 13.0192 13.0336 13.0657 13.2632 13.3350 13.4458 13.5037 13.6171 13.6729 13.7922 13.8518 13.9089 13.9866 14.1015 14.1406 14.2377 14.3146 14.4238 14.5111 14.5655 14.6072 14.7990 14.8442 15.1333 15.1891 15.6601 15.7067 16.1479 16.2253 16.4615 16.5292 18.1831 18.1964 18.6610 18.6867 19.2767 19.3088 20.0150 20.0526 20.7766 20.8008 20.9318 20.9806 21.5998 21.6035 21.8155 21.8425 22.3541 22.3673 24.4012 24.4547 24.7952 24.8461 25.0401 25.0986 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 16.9911 ev ! total energy = -1722.36204074 Ry Harris-Foulkes estimate = -1722.36204074 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -649.79523125 Ry hartree contribution = 435.86094690 Ry xc contribution = -298.02731092 Ry ewald contribution = -1210.40025784 Ry smearing contrib. (-TS) = -0.00018762 Ry convergence has been achieved in 8 iterations Writing output data file GaPd.save init_run : 5.41s CPU 2.92s WALL ( 1 calls) electrons : 99.54s CPU 61.16s WALL ( 1 calls) Called by init_run: wfcinit : 3.97s CPU 2.07s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 77.55s CPU 49.32s WALL ( 9 calls) sum_band : 16.82s CPU 9.11s WALL ( 9 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.19s CPU 0.10s WALL ( 9 calls) newd : 5.10s CPU 2.72s WALL ( 9 calls) mix_rho : 0.16s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.11s WALL ( 209 calls) cegterg : 74.50s CPU 47.70s WALL ( 99 calls) Called by sum_band: sum_band:bec : 3.18s CPU 1.61s WALL ( 99 calls) addusdens : 2.62s CPU 1.69s WALL ( 9 calls) Called by *egterg: h_psi : 47.66s CPU 27.15s WALL ( 360 calls) s_psi : 6.62s CPU 4.01s WALL ( 360 calls) g_psi : 0.06s CPU 0.05s WALL ( 250 calls) cdiaghg : 13.97s CPU 11.82s WALL ( 338 calls) cegterg:over : 2.74s CPU 2.13s WALL ( 250 calls) cegterg:upda : 2.61s CPU 1.68s WALL ( 250 calls) cegterg:last : 0.67s CPU 0.63s WALL ( 99 calls) cdiaghg:chol : 0.80s CPU 0.73s WALL ( 338 calls) cdiaghg:inve : 0.61s CPU 0.53s WALL ( 338 calls) cdiaghg:para : 1.12s CPU 1.01s WALL ( 676 calls) Called by h_psi: h_psi:vloc : 35.98s CPU 20.31s WALL ( 360 calls) h_psi:vnl : 11.56s CPU 6.77s WALL ( 360 calls) add_vuspsi : 6.91s CPU 4.01s WALL ( 360 calls) General routines calbec : 6.85s CPU 3.88s WALL ( 459 calls) fft : 0.46s CPU 0.25s WALL ( 273 calls) ffts : 0.06s CPU 0.03s WALL ( 72 calls) fftw : 40.52s CPU 22.59s WALL ( 182604 calls) interpolate : 0.12s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 17.65s CPU 10.23s WALL ( 182949 calls) PWSCF : 1m48.92s CPU 1m11.81s WALL This run was terminated on: 4: 0:49 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=