Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:40:34 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 36 processors 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 k-point group (pool) 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 37 37 10 897 897 137 Max 38 38 11 900 900 143 Sum 1345 1345 379 32311 32311 5029 bravais-lattice index = 14 lattice parameter (alat) = 7.7836 a.u. unit-cell volume = 333.4451 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.783587 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 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 Mn 15.00 54.93800 Mn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 32311 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 230, 58) NL pseudopotentials 0.24 Mb ( 115, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 899) G-vector shells 0.00 Mb ( 267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 230, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 47.99627, renormalised to 48.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 10.0 secs total energy = -573.86375175 Ry Harris-Foulkes estimate = -577.34998515 Ry estimated scf accuracy < 4.01434976 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-03, avg # of iterations = 3.8 total cpu time spent up to now is 18.0 secs total energy = -571.92551840 Ry Harris-Foulkes estimate = -591.78726988 Ry estimated scf accuracy < 94.02660356 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-03, avg # of iterations = 3.3 total cpu time spent up to now is 25.1 secs total energy = -576.69144776 Ry Harris-Foulkes estimate = -577.79435074 Ry estimated scf accuracy < 10.14756787 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-03, avg # of iterations = 1.1 total cpu time spent up to now is 29.5 secs total energy = -576.90986254 Ry Harris-Foulkes estimate = -577.02290683 Ry estimated scf accuracy < 1.18356442 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 1.0 total cpu time spent up to now is 33.8 secs total energy = -576.96744399 Ry Harris-Foulkes estimate = -576.98031196 Ry estimated scf accuracy < 0.04635559 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39.6 secs total energy = -576.96523008 Ry Harris-Foulkes estimate = -577.00348892 Ry estimated scf accuracy < 0.55252626 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-05, avg # of iterations = 2.0 total cpu time spent up to now is 44.3 secs total energy = -576.98445952 Ry Harris-Foulkes estimate = -576.98457627 Ry estimated scf accuracy < 0.00037155 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 4.1 total cpu time spent up to now is 51.7 secs total energy = -576.98436903 Ry Harris-Foulkes estimate = -576.98480931 Ry estimated scf accuracy < 0.00330608 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 2.4 total cpu time spent up to now is 57.0 secs total energy = -576.98465264 Ry Harris-Foulkes estimate = -576.98471762 Ry estimated scf accuracy < 0.00102870 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 1.0 total cpu time spent up to now is 61.3 secs total energy = -576.98464134 Ry Harris-Foulkes estimate = -576.98466830 Ry estimated scf accuracy < 0.00025351 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 65.6 secs total energy = -576.98465618 Ry Harris-Foulkes estimate = -576.98465646 Ry estimated scf accuracy < 0.00000292 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 3.8 total cpu time spent up to now is 71.8 secs total energy = -576.98465710 Ry Harris-Foulkes estimate = -576.98465719 Ry estimated scf accuracy < 0.00000055 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 76.1 secs total energy = -576.98465711 Ry Harris-Foulkes estimate = -576.98465713 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 1.3 total cpu time spent up to now is 80.5 secs total energy = -576.98465712 Ry Harris-Foulkes estimate = -576.98465712 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.5 total cpu time spent up to now is 85.0 secs total energy = -576.98465711 Ry Harris-Foulkes estimate = -576.98465712 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-11, avg # of iterations = 2.2 total cpu time spent up to now is 90.6 secs total energy = -576.98465711 Ry Harris-Foulkes estimate = -576.98465712 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-11, avg # of iterations = 1.0 total cpu time spent up to now is 94.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -64.3744 -64.3744 -34.1425 -34.1425 -32.9377 -32.9377 -32.9376 -32.9376 -0.5135 -0.5135 -0.5135 -0.5135 -0.0720 -0.0720 -0.0500 -0.0500 -0.0500 -0.0500 4.0609 4.0609 10.9891 10.9891 10.9891 10.9891 11.0312 11.0312 11.1266 11.1266 11.1266 11.1266 12.2567 12.2567 12.2567 12.2567 12.3170 12.3170 13.5645 13.5645 13.5645 13.5645 13.5705 13.5705 13.5705 13.5705 13.6632 13.6632 14.4774 14.4774 14.4774 14.4774 18.9296 18.9296 19.0429 19.0429 19.0794 19.0794 19.0794 19.0794 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 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 0.1750 ( 4008 PWs) bands (ev): -64.3738 -64.3738 -34.1426 -34.1426 -32.9380 -32.9380 -32.9376 -32.9376 -0.5123 -0.5123 -0.5113 -0.5113 -0.0702 -0.0702 -0.0497 -0.0497 -0.0464 -0.0464 4.3356 4.3356 10.7890 10.7890 10.8701 10.8701 10.8888 10.8888 11.3619 11.3619 11.3782 11.3782 12.2098 12.2098 12.2283 12.2283 12.2653 12.2653 13.1751 13.1751 13.2633 13.2633 13.2842 13.2842 13.8316 13.8316 13.8616 13.8616 14.4260 14.4260 14.4329 14.4329 17.3239 17.3239 18.8104 18.8104 18.8727 18.8727 19.2077 19.2077 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 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4020 PWs) bands (ev): -64.3752 -64.3752 -34.1430 -34.1430 -32.9387 -32.9387 -32.9378 -32.9378 -0.5097 -0.5097 -0.5067 -0.5067 -0.0663 -0.0663 -0.0489 -0.0489 -0.0381 -0.0381 5.1277 5.1277 9.9628 9.9628 10.8341 10.8341 10.8572 10.8572 11.6626 11.6626 11.6712 11.6712 11.9044 11.9044 12.1125 12.1125 12.1747 12.1747 12.7679 12.7679 12.9487 12.9487 12.9539 12.9539 13.9610 13.9610 13.9850 13.9850 14.3950 14.3950 14.4044 14.4044 15.8163 15.8163 18.4930 18.4930 18.6247 18.6247 18.6497 18.6497 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 0.0050 0.0050 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4047 PWs) bands (ev): -64.3783 -64.3783 -34.1433 -34.1433 -32.9393 -32.9393 -32.9380 -32.9380 -0.5077 -0.5077 -0.5032 -0.5032 -0.0634 -0.0634 -0.0482 -0.0482 -0.0314 -0.0314 6.2511 6.2511 8.5483 8.5483 10.8643 10.8643 10.8974 10.8974 11.7443 11.7443 11.8219 11.8219 11.8462 11.8462 12.0877 12.0877 12.2082 12.2082 12.5853 12.5853 12.7179 12.7179 12.7809 12.7809 13.9513 13.9513 13.9859 13.9859 14.4425 14.4425 14.4528 14.4528 14.8433 14.8433 18.2490 18.2490 18.6731 18.6731 18.7023 18.7023 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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4008 PWs) bands (ev): -64.3738 -64.3738 -34.1426 -34.1426 -32.9380 -32.9380 -32.9376 -32.9376 -0.5123 -0.5123 -0.5113 -0.5113 -0.0702 -0.0702 -0.0497 -0.0497 -0.0464 -0.0464 4.3356 4.3356 10.7890 10.7890 10.8701 10.8701 10.8888 10.8888 11.3619 11.3619 11.3782 11.3782 12.2098 12.2098 12.2283 12.2283 12.2653 12.2653 13.1751 13.1751 13.2633 13.2633 13.2842 13.2842 13.8316 13.8316 13.8616 13.8616 14.4260 14.4260 14.4329 14.4329 17.3239 17.3239 18.8104 18.8104 18.8727 18.8727 19.2077 19.2077 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 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4007 PWs) bands (ev): -64.3737 -64.3737 -34.1427 -34.1427 -32.9380 -32.9380 -32.9377 -32.9377 -0.5127 -0.5127 -0.5101 -0.5101 -0.0700 -0.0700 -0.0477 -0.0477 -0.0472 -0.0472 4.4259 4.4259 10.4483 10.4483 11.1134 11.1134 11.1421 11.1421 11.2419 11.2419 11.3915 11.3915 12.0259 12.0259 12.3083 12.3083 12.3499 12.3499 13.1339 13.1339 13.3077 13.3077 13.3689 13.3689 13.5586 13.5586 13.9249 13.9249 14.3664 14.3664 14.4297 14.4297 17.5071 17.5071 17.9426 17.9426 17.9670 17.9670 19.9383 19.9383 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 0.0392 0.0392 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4006 PWs) bands (ev): -64.3738 -64.3738 -34.1429 -34.1429 -32.9385 -32.9385 -32.9379 -32.9379 -0.5109 -0.5109 -0.5067 -0.5067 -0.0673 -0.0673 -0.0474 -0.0474 -0.0408 -0.0408 5.0417 5.0417 10.0256 10.0256 10.9883 10.9883 11.1167 11.1167 11.5256 11.5256 11.6258 11.6258 11.7335 11.7335 12.2539 12.2539 12.3531 12.3531 12.8186 12.8186 12.9743 12.9743 13.0607 13.0607 13.6972 13.6972 14.0732 14.0732 14.2763 14.2763 14.3808 14.3808 16.2378 16.2378 17.2371 17.2371 17.2594 17.2594 19.2843 19.2843 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 0.9683 0.9683 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4028 PWs) bands (ev): -64.3763 -64.3763 -34.1432 -34.1432 -32.9391 -32.9391 -32.9380 -32.9380 -0.5081 -0.5081 -0.5038 -0.5038 -0.0639 -0.0639 -0.0471 -0.0471 -0.0344 -0.0344 6.0658 6.0658 9.1076 9.1076 10.6312 10.6312 11.0951 11.0951 11.5874 11.5874 11.7301 11.7301 11.9010 11.9010 12.1206 12.1206 12.3418 12.3418 12.5663 12.5663 12.6867 12.6867 12.9399 12.9399 13.8523 13.8523 14.0548 14.0548 14.3367 14.3367 14.3743 14.3743 15.0195 15.0195 16.7766 16.7766 16.9534 16.9534 18.7146 18.7146 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 0.2650 0.2650 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4028 PWs) bands (ev): -64.3763 -64.3763 -34.1433 -34.1433 -32.9393 -32.9393 -32.9381 -32.9381 -0.5069 -0.5069 -0.5031 -0.5031 -0.0624 -0.0624 -0.0472 -0.0472 -0.0326 -0.0326 6.6694 6.6694 8.4533 8.4533 10.6123 10.6123 10.9793 10.9793 11.5688 11.5688 11.8001 11.8001 11.9173 11.9173 12.1936 12.1936 12.3285 12.3285 12.5222 12.5222 12.6519 12.6519 12.8107 12.8107 13.9196 13.9196 13.9948 13.9948 14.3566 14.3566 14.4534 14.4534 14.6795 14.6795 16.4949 16.4949 17.2459 17.2459 18.5159 18.5159 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 0.0775 0.0775 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4025 PWs) bands (ev): -64.3759 -64.3759 -34.1432 -34.1432 -32.9390 -32.9390 -32.9380 -32.9380 -0.5084 -0.5084 -0.5048 -0.5048 -0.0643 -0.0643 -0.0476 -0.0476 -0.0362 -0.0362 5.6962 5.6962 9.5545 9.5545 10.8057 10.8057 10.8281 10.8281 11.5161 11.5161 11.8218 11.8218 11.8806 11.8806 11.9945 11.9945 12.3648 12.3648 12.6205 12.6205 12.8071 12.8071 12.8951 12.8951 13.7661 13.7661 14.1530 14.1530 14.3178 14.3178 14.4060 14.4060 15.3927 15.3927 16.5560 16.5560 18.0614 18.0614 18.6397 18.6397 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 0.5916 0.5916 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4027 PWs) bands (ev): -64.3762 -64.3762 -34.1429 -34.1429 -32.9384 -32.9384 -32.9379 -32.9379 -0.5110 -0.5110 -0.5083 -0.5083 -0.0679 -0.0679 -0.0486 -0.0486 -0.0423 -0.0423 4.7819 4.7819 10.3632 10.3632 10.7514 10.7514 11.1685 11.1685 11.3639 11.3639 11.6420 11.6420 11.9660 11.9660 12.0597 12.0597 12.3528 12.3528 12.9267 12.9267 13.0620 13.0620 13.0728 13.0728 13.6535 13.6535 14.1584 14.1584 14.3481 14.3481 14.3626 14.3626 16.7173 16.7173 17.0691 17.0691 18.8829 18.8829 19.1492 19.1492 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 0.1350 0.1350 0.0511 0.0511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4020 PWs) bands (ev): -64.3752 -64.3752 -34.1430 -34.1430 -32.9387 -32.9387 -32.9378 -32.9378 -0.5097 -0.5097 -0.5067 -0.5067 -0.0663 -0.0663 -0.0489 -0.0489 -0.0381 -0.0381 5.1277 5.1277 9.9628 9.9628 10.8341 10.8341 10.8572 10.8572 11.6626 11.6626 11.6712 11.6712 11.9044 11.9044 12.1125 12.1125 12.1747 12.1747 12.7679 12.7679 12.9487 12.9487 12.9539 12.9539 13.9610 13.9610 13.9850 13.9850 14.3950 14.3950 14.4044 14.4044 15.8163 15.8163 18.4930 18.4930 18.6247 18.6247 18.6497 18.6497 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 0.0050 0.0050 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4006 PWs) bands (ev): -64.3738 -64.3738 -34.1429 -34.1429 -32.9385 -32.9385 -32.9379 -32.9379 -0.5109 -0.5109 -0.5067 -0.5067 -0.0673 -0.0673 -0.0474 -0.0474 -0.0408 -0.0408 5.0417 5.0417 10.0256 10.0256 10.9883 10.9883 11.1167 11.1167 11.5256 11.5256 11.6258 11.6258 11.7335 11.7335 12.2539 12.2539 12.3531 12.3531 12.8186 12.8186 12.9743 12.9743 13.0607 13.0607 13.6972 13.6972 14.0732 14.0732 14.2763 14.2763 14.3808 14.3808 16.2378 16.2378 17.2371 17.2371 17.2594 17.2594 19.2843 19.2843 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 0.9683 0.9683 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4028 PWs) bands (ev): -64.3767 -64.3767 -34.1431 -34.1431 -32.9388 -32.9388 -32.9381 -32.9381 -0.5115 -0.5115 -0.5048 -0.5048 -0.0675 -0.0675 -0.0460 -0.0460 -0.0389 -0.0389 5.4575 5.4575 9.6342 9.6342 11.3231 11.3231 11.4602 11.4602 11.4711 11.4711 11.4990 11.4990 11.5419 11.5419 12.5026 12.5026 12.5451 12.5451 12.7805 12.7805 12.8289 12.8289 13.0476 13.0476 13.5458 13.5458 13.9594 13.9594 14.0732 14.0732 14.3126 14.3126 15.9299 15.9299 16.1969 16.1969 16.2010 16.2010 18.5029 18.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6808 0.6808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4049 PWs) bands (ev): -64.3791 -64.3791 -34.1434 -34.1434 -32.9392 -32.9392 -32.9383 -32.9383 -0.5099 -0.5099 -0.5034 -0.5034 -0.0657 -0.0657 -0.0462 -0.0462 -0.0348 -0.0348 6.2788 6.2788 9.2557 9.2557 10.7010 10.7010 11.3325 11.3325 11.5318 11.5318 11.7247 11.7247 11.8491 11.8491 12.3465 12.3465 12.4782 12.4782 12.5829 12.5829 12.6466 12.6466 13.0867 13.0867 13.6874 13.6874 13.9956 13.9956 14.0601 14.0601 14.2201 14.2201 15.0767 15.0767 15.3351 15.3351 15.5972 15.5972 18.5306 18.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4027 PWs) bands (ev): -64.3762 -64.3762 -34.1434 -34.1434 -32.9392 -32.9392 -32.9384 -32.9384 -0.5071 -0.5071 -0.5034 -0.5034 -0.0629 -0.0629 -0.0457 -0.0457 -0.0344 -0.0344 7.0244 7.0244 8.9945 8.9945 9.9764 9.9764 11.2315 11.2315 11.3677 11.3677 11.7596 11.7596 12.1324 12.1324 12.2198 12.2198 12.3656 12.3656 12.4996 12.4996 12.6616 12.6616 12.9078 12.9078 13.8580 13.8580 13.9412 13.9412 14.1584 14.1584 14.4512 14.4512 14.6157 14.6157 15.0689 15.0689 15.6338 15.6338 18.5362 18.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4017 PWs) bands (ev): -64.3750 -64.3750 -34.1433 -34.1433 -32.9391 -32.9391 -32.9383 -32.9383 -0.5065 -0.5065 -0.5039 -0.5039 -0.0621 -0.0621 -0.0458 -0.0458 -0.0358 -0.0358 6.5742 6.5742 9.3652 9.3652 9.9989 9.9989 11.0278 11.0278 11.3285 11.3285 11.7893 11.7893 12.1077 12.1077 12.2157 12.2157 12.3017 12.3017 12.5543 12.5543 12.7152 12.7152 12.7923 12.7923 13.8023 13.8023 14.0613 14.0613 14.2262 14.2262 14.4907 14.4907 14.9939 14.9939 15.1912 15.1912 16.6292 16.6292 18.5497 18.5497 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4025 PWs) bands (ev): -64.3759 -64.3759 -34.1432 -34.1432 -32.9390 -32.9390 -32.9380 -32.9380 -0.5084 -0.5084 -0.5048 -0.5048 -0.0643 -0.0643 -0.0476 -0.0476 -0.0362 -0.0362 5.6962 5.6962 9.5545 9.5545 10.8057 10.8057 10.8281 10.8281 11.5161 11.5161 11.8218 11.8218 11.8806 11.8806 11.9945 11.9945 12.3648 12.3648 12.6205 12.6205 12.8071 12.8071 12.8951 12.8951 13.7661 13.7661 14.1530 14.1530 14.3178 14.3178 14.4060 14.4060 15.3927 15.3927 16.5560 16.5560 18.0614 18.0614 18.6397 18.6397 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 0.5916 0.5916 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4047 PWs) bands (ev): -64.3783 -64.3783 -34.1433 -34.1433 -32.9393 -32.9393 -32.9380 -32.9380 -0.5077 -0.5077 -0.5032 -0.5032 -0.0634 -0.0634 -0.0482 -0.0482 -0.0314 -0.0314 6.2511 6.2511 8.5483 8.5483 10.8643 10.8643 10.8974 10.8974 11.7443 11.7443 11.8219 11.8219 11.8462 11.8462 12.0877 12.0877 12.2082 12.2082 12.5853 12.5853 12.7179 12.7179 12.7809 12.7809 13.9513 13.9513 13.9859 13.9859 14.4425 14.4425 14.4528 14.4528 14.8433 14.8433 18.2490 18.2490 18.6731 18.6731 18.7023 18.7023 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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4028 PWs) bands (ev): -64.3763 -64.3763 -34.1432 -34.1432 -32.9391 -32.9391 -32.9380 -32.9380 -0.5081 -0.5081 -0.5038 -0.5038 -0.0639 -0.0639 -0.0471 -0.0471 -0.0344 -0.0344 6.0658 6.0658 9.1076 9.1076 10.6312 10.6312 11.0951 11.0951 11.5874 11.5874 11.7301 11.7301 11.9010 11.9010 12.1206 12.1206 12.3418 12.3418 12.5663 12.5663 12.6867 12.6867 12.9399 12.9399 13.8523 13.8523 14.0548 14.0548 14.3367 14.3367 14.3743 14.3743 15.0195 15.0195 16.7766 16.7766 16.9534 16.9534 18.7146 18.7146 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 0.2650 0.2650 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4049 PWs) bands (ev): -64.3791 -64.3791 -34.1434 -34.1434 -32.9392 -32.9392 -32.9383 -32.9383 -0.5099 -0.5099 -0.5034 -0.5034 -0.0657 -0.0657 -0.0462 -0.0462 -0.0348 -0.0348 6.2788 6.2788 9.2557 9.2557 10.7010 10.7010 11.3325 11.3325 11.5318 11.5318 11.7247 11.7247 11.8491 11.8491 12.3465 12.3465 12.4782 12.4782 12.5829 12.5829 12.6466 12.6466 13.0867 13.0867 13.6874 13.6874 13.9956 13.9956 14.0601 14.0601 14.2201 14.2201 15.0767 15.0767 15.3351 15.3351 15.5972 15.5972 18.5306 18.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4052 PWs) bands (ev): -64.3795 -64.3795 -34.1435 -34.1435 -32.9394 -32.9394 -32.9384 -32.9384 -0.5111 -0.5111 -0.5028 -0.5028 -0.0669 -0.0669 -0.0479 -0.0479 -0.0311 -0.0311 6.8065 6.8065 8.9027 8.9027 10.8228 10.8228 11.0868 11.0868 11.8320 11.8320 11.8623 11.8623 11.8717 11.8717 12.3033 12.3033 12.3629 12.3629 12.9179 12.9179 12.9539 12.9539 13.1115 13.1115 13.5365 13.5365 13.7506 13.7506 13.8850 13.8850 14.0491 14.0491 14.7817 14.7817 14.8344 14.8344 14.8555 14.8555 18.0701 18.0701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4025 PWs) bands (ev): -64.3760 -64.3760 -34.1435 -34.1435 -32.9394 -32.9394 -32.9384 -32.9384 -0.5097 -0.5097 -0.5029 -0.5029 -0.0654 -0.0654 -0.0474 -0.0474 -0.0315 -0.0315 7.1861 7.1861 8.8668 8.8668 10.3890 10.3890 10.9742 10.9742 11.8046 11.8046 11.9196 11.9196 12.0390 12.0390 12.1248 12.1248 12.3003 12.3003 12.7594 12.7594 12.7942 12.7942 13.0448 13.0448 13.6935 13.6935 13.9307 13.9307 13.9830 13.9830 14.2797 14.2797 14.5769 14.5769 14.6033 14.6033 14.7074 14.7074 18.3929 18.3929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9599 0.9599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4027 PWs) bands (ev): -64.3762 -64.3762 -34.1434 -34.1434 -32.9392 -32.9392 -32.9384 -32.9384 -0.5071 -0.5071 -0.5034 -0.5034 -0.0629 -0.0629 -0.0457 -0.0457 -0.0344 -0.0344 7.0244 7.0244 8.9945 8.9945 9.9764 9.9764 11.2315 11.2315 11.3677 11.3677 11.7596 11.7596 12.1324 12.1324 12.2198 12.2198 12.3656 12.3656 12.4996 12.4996 12.6616 12.6616 12.9078 12.9078 13.8580 13.8580 13.9412 13.9412 14.1584 14.1584 14.4512 14.4512 14.6157 14.6157 15.0689 15.0689 15.6338 15.6338 18.5362 18.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4028 PWs) bands (ev): -64.3763 -64.3763 -34.1433 -34.1433 -32.9393 -32.9393 -32.9381 -32.9381 -0.5069 -0.5069 -0.5031 -0.5031 -0.0624 -0.0624 -0.0472 -0.0472 -0.0326 -0.0326 6.6694 6.6694 8.4533 8.4533 10.6123 10.6123 10.9793 10.9793 11.5688 11.5688 11.8001 11.8001 11.9173 11.9173 12.1936 12.1936 12.3285 12.3285 12.5222 12.5222 12.6519 12.6519 12.8107 12.8107 13.9196 13.9196 13.9948 13.9948 14.3566 14.3566 14.4534 14.4534 14.6795 14.6795 16.4949 16.4949 17.2459 17.2459 18.5159 18.5159 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 0.0775 0.0775 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4006 PWs) bands (ev): -64.3738 -64.3738 -34.1429 -34.1429 -32.9385 -32.9385 -32.9379 -32.9379 -0.5109 -0.5109 -0.5067 -0.5067 -0.0673 -0.0673 -0.0474 -0.0474 -0.0408 -0.0408 5.0417 5.0417 10.0256 10.0256 10.9883 10.9883 11.1167 11.1167 11.5256 11.5256 11.6258 11.6258 11.7335 11.7335 12.2539 12.2539 12.3531 12.3531 12.8186 12.8186 12.9743 12.9743 13.0607 13.0607 13.6972 13.6972 14.0732 14.0732 14.2763 14.2763 14.3808 14.3808 16.2378 16.2378 17.2371 17.2371 17.2594 17.2594 19.2843 19.2843 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 0.9683 0.9683 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4027 PWs) bands (ev): -64.3762 -64.3762 -34.1429 -34.1429 -32.9384 -32.9384 -32.9379 -32.9379 -0.5110 -0.5110 -0.5083 -0.5083 -0.0679 -0.0679 -0.0486 -0.0486 -0.0423 -0.0423 4.7819 4.7819 10.3632 10.3632 10.7514 10.7514 11.1685 11.1685 11.3639 11.3639 11.6420 11.6420 11.9660 11.9660 12.0597 12.0597 12.3528 12.3528 12.9267 12.9267 13.0620 13.0620 13.0728 13.0728 13.6535 13.6535 14.1584 14.1584 14.3481 14.3481 14.3626 14.3626 16.7173 16.7173 17.0691 17.0691 18.8829 18.8829 19.1492 19.1492 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 0.1350 0.1350 0.0511 0.0511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4044 PWs) bands (ev): -64.3784 -64.3784 -34.1432 -34.1432 -32.9390 -32.9390 -32.9382 -32.9382 -0.5093 -0.5093 -0.5044 -0.5044 -0.0652 -0.0652 -0.0461 -0.0461 -0.0375 -0.0375 5.7734 5.7734 9.6140 9.6140 10.8196 10.8196 11.0301 11.0301 11.4612 11.4612 11.7817 11.7817 11.8467 11.8467 12.0846 12.0846 12.4787 12.4787 12.6295 12.6295 12.7415 12.7415 12.9774 12.9774 13.6841 13.6841 14.1402 14.1402 14.2311 14.2311 14.2925 14.2925 15.6741 15.6741 15.8130 15.8130 16.3981 16.3981 19.6968 19.6968 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 0.9988 0.9988 0.9034 0.9034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4031 PWs) bands (ev): -64.3768 -64.3768 -34.1434 -34.1434 -32.9392 -32.9392 -32.9384 -32.9384 -0.5069 -0.5069 -0.5036 -0.5036 -0.0628 -0.0628 -0.0453 -0.0453 -0.0353 -0.0353 6.7233 6.7233 9.0347 9.0347 10.2145 10.2145 11.1082 11.1082 11.3909 11.3909 11.8855 11.8855 11.9288 11.9288 12.1578 12.1578 12.4345 12.4345 12.5313 12.5313 12.6273 12.6273 12.8991 12.8991 13.8371 13.8371 14.0093 14.0093 14.2834 14.2834 14.3733 14.3733 14.7289 14.7289 15.5168 15.5168 15.7603 15.7603 19.6208 19.6208 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 0.9477 0.9477 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4028 PWs) bands (ev): -64.3763 -64.3763 -34.1432 -34.1432 -32.9391 -32.9391 -32.9380 -32.9380 -0.5081 -0.5081 -0.5038 -0.5038 -0.0639 -0.0639 -0.0471 -0.0471 -0.0344 -0.0344 6.0658 6.0658 9.1076 9.1076 10.6312 10.6312 11.0951 11.0951 11.5874 11.5874 11.7301 11.7301 11.9010 11.9010 12.1206 12.1206 12.3418 12.3418 12.5663 12.5663 12.6867 12.6867 12.9399 12.9399 13.8523 13.8523 14.0548 14.0548 14.3367 14.3367 14.3743 14.3743 15.0195 15.0195 16.7766 16.7766 16.9534 16.9534 18.7146 18.7146 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 0.2650 0.2650 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4025 PWs) bands (ev): -64.3759 -64.3759 -34.1432 -34.1432 -32.9390 -32.9390 -32.9380 -32.9380 -0.5084 -0.5084 -0.5048 -0.5048 -0.0643 -0.0643 -0.0476 -0.0476 -0.0362 -0.0362 5.6962 5.6962 9.5545 9.5545 10.8057 10.8057 10.8281 10.8281 11.5161 11.5161 11.8218 11.8218 11.8806 11.8806 11.9945 11.9945 12.3648 12.3648 12.6205 12.6205 12.8071 12.8071 12.8951 12.8951 13.7661 13.7661 14.1530 14.1530 14.3178 14.3178 14.4060 14.4060 15.3927 15.3927 16.5560 16.5560 18.0614 18.0614 18.6397 18.6397 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 0.5916 0.5916 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4044 PWs) bands (ev): -64.3784 -64.3784 -34.1432 -34.1432 -32.9390 -32.9390 -32.9382 -32.9382 -0.5093 -0.5093 -0.5044 -0.5044 -0.0652 -0.0652 -0.0461 -0.0461 -0.0375 -0.0375 5.7734 5.7734 9.6140 9.6140 10.8196 10.8196 11.0301 11.0301 11.4612 11.4612 11.7817 11.7817 11.8467 11.8467 12.0846 12.0846 12.4787 12.4787 12.6295 12.6295 12.7415 12.7415 12.9774 12.9774 13.6841 13.6841 14.1402 14.1402 14.2311 14.2311 14.2925 14.2925 15.6741 15.6741 15.8130 15.8130 16.3981 16.3981 19.6968 19.6968 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 0.9988 0.9988 0.9034 0.9034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4049 PWs) bands (ev): -64.3791 -64.3791 -34.1434 -34.1434 -32.9392 -32.9392 -32.9383 -32.9383 -0.5099 -0.5099 -0.5034 -0.5034 -0.0657 -0.0657 -0.0462 -0.0462 -0.0348 -0.0348 6.2788 6.2788 9.2557 9.2557 10.7010 10.7010 11.3325 11.3325 11.5318 11.5318 11.7247 11.7247 11.8491 11.8491 12.3465 12.3465 12.4782 12.4782 12.5829 12.5829 12.6466 12.6466 13.0867 13.0867 13.6874 13.6874 13.9956 13.9956 14.0601 14.0601 14.2201 14.2201 15.0767 15.0767 15.3351 15.3351 15.5972 15.5972 18.5306 18.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4031 PWs) bands (ev): -64.3769 -64.3769 -34.1435 -34.1435 -32.9393 -32.9393 -32.9385 -32.9385 -0.5086 -0.5086 -0.5032 -0.5032 -0.0647 -0.0647 -0.0458 -0.0458 -0.0338 -0.0338 6.9791 6.9791 9.0870 9.0870 10.3215 10.3215 10.9744 10.9744 11.6624 11.6624 11.8397 11.8397 12.0001 12.0001 12.2019 12.2019 12.3310 12.3310 12.5266 12.5266 12.8015 12.8015 13.0037 13.0037 13.7849 13.7849 13.9814 13.9814 14.1426 14.1426 14.1852 14.1852 14.6523 14.6523 14.8249 14.8249 14.8692 14.8692 19.2838 19.2838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4038 PWs) bands (ev): -64.3776 -64.3776 -34.1435 -34.1435 -32.9392 -32.9392 -32.9386 -32.9386 -0.5064 -0.5064 -0.5039 -0.5039 -0.0632 -0.0632 -0.0438 -0.0438 -0.0360 -0.0360 7.2164 7.2164 9.4394 9.4394 9.5895 9.5895 10.9206 10.9206 11.5250 11.5250 11.8397 11.8397 12.0605 12.0605 12.1523 12.1523 12.3491 12.3491 12.5087 12.5087 12.7556 12.7556 12.8907 12.8907 13.8650 13.8650 13.9362 13.9362 14.1858 14.1858 14.4542 14.4542 14.5780 14.5780 14.7411 14.7411 14.8585 14.8585 19.7696 19.7696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4031 PWs) bands (ev): -64.3768 -64.3768 -34.1434 -34.1434 -32.9392 -32.9392 -32.9384 -32.9384 -0.5069 -0.5069 -0.5036 -0.5036 -0.0628 -0.0628 -0.0453 -0.0453 -0.0353 -0.0353 6.7233 6.7233 9.0347 9.0347 10.2145 10.2145 11.1082 11.1082 11.3909 11.3909 11.8855 11.8855 11.9288 11.9288 12.1578 12.1578 12.4345 12.4345 12.5313 12.5313 12.6273 12.6273 12.8991 12.8991 13.8371 13.8371 14.0093 14.0093 14.2834 14.2834 14.3733 14.3733 14.7289 14.7289 15.5168 15.5168 15.7603 15.7603 19.6208 19.6208 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 0.9477 0.9477 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4028 PWs) bands (ev): -64.3763 -64.3763 -34.1433 -34.1433 -32.9393 -32.9393 -32.9381 -32.9381 -0.5069 -0.5069 -0.5031 -0.5031 -0.0624 -0.0624 -0.0472 -0.0472 -0.0326 -0.0326 6.6694 6.6694 8.4533 8.4533 10.6123 10.6123 10.9793 10.9793 11.5688 11.5688 11.8001 11.8001 11.9173 11.9173 12.1936 12.1936 12.3285 12.3285 12.5222 12.5222 12.6519 12.6519 12.8107 12.8107 13.9196 13.9196 13.9948 13.9948 14.3566 14.3566 14.4534 14.4534 14.6795 14.6795 16.4949 16.4949 17.2459 17.2459 18.5159 18.5159 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 0.0775 0.0775 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4031 PWs) bands (ev): -64.3768 -64.3768 -34.1434 -34.1434 -32.9392 -32.9392 -32.9384 -32.9384 -0.5069 -0.5069 -0.5036 -0.5036 -0.0628 -0.0628 -0.0453 -0.0453 -0.0353 -0.0353 6.7233 6.7233 9.0347 9.0347 10.2145 10.2145 11.1082 11.1082 11.3909 11.3909 11.8855 11.8855 11.9288 11.9288 12.1578 12.1578 12.4345 12.4345 12.5313 12.5313 12.6273 12.6273 12.8991 12.8991 13.8371 13.8371 14.0093 14.0093 14.2834 14.2834 14.3733 14.3733 14.7289 14.7289 15.5168 15.5168 15.7603 15.7603 19.6208 19.6208 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 0.9477 0.9477 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4031 PWs) bands (ev): -64.3769 -64.3769 -34.1435 -34.1435 -32.9393 -32.9393 -32.9385 -32.9385 -0.5086 -0.5086 -0.5032 -0.5032 -0.0647 -0.0647 -0.0458 -0.0458 -0.0338 -0.0338 6.9791 6.9791 9.0870 9.0870 10.3215 10.3215 10.9744 10.9744 11.6624 11.6624 11.8397 11.8397 12.0001 12.0001 12.2019 12.2019 12.3310 12.3310 12.5266 12.5266 12.8015 12.8015 13.0037 13.0037 13.7849 13.7849 13.9814 13.9814 14.1426 14.1426 14.1852 14.1852 14.6523 14.6523 14.8249 14.8249 14.8692 14.8692 19.2838 19.2838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4025 PWs) bands (ev): -64.3760 -64.3760 -34.1435 -34.1435 -32.9394 -32.9394 -32.9384 -32.9384 -0.5097 -0.5097 -0.5029 -0.5029 -0.0654 -0.0654 -0.0474 -0.0474 -0.0315 -0.0315 7.1861 7.1861 8.8668 8.8668 10.3890 10.3890 10.9742 10.9742 11.8046 11.8046 11.9196 11.9196 12.0390 12.0390 12.1248 12.1248 12.3003 12.3003 12.7594 12.7594 12.7942 12.7942 13.0448 13.0448 13.6935 13.6935 13.9307 13.9307 13.9830 13.9830 14.2797 14.2797 14.5769 14.5769 14.6033 14.6033 14.7074 14.7074 18.3929 18.3929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9599 0.9599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4027 PWs) bands (ev): -64.3762 -64.3762 -34.1434 -34.1434 -32.9392 -32.9392 -32.9384 -32.9384 -0.5071 -0.5071 -0.5034 -0.5034 -0.0629 -0.0629 -0.0457 -0.0457 -0.0344 -0.0344 7.0244 7.0244 8.9945 8.9945 9.9764 9.9764 11.2315 11.2315 11.3677 11.3677 11.7596 11.7596 12.1324 12.1324 12.2198 12.2198 12.3656 12.3656 12.4996 12.4996 12.6616 12.6616 12.9078 12.9078 13.8580 13.8580 13.9412 13.9412 14.1584 14.1584 14.4512 14.4512 14.6157 14.6157 15.0689 15.0689 15.6338 15.6338 18.5362 18.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4031 PWs) bands (ev): -64.3768 -64.3768 -34.1434 -34.1434 -32.9392 -32.9392 -32.9384 -32.9384 -0.5069 -0.5069 -0.5036 -0.5036 -0.0628 -0.0628 -0.0453 -0.0453 -0.0353 -0.0353 6.7233 6.7233 9.0347 9.0347 10.2145 10.2145 11.1082 11.1082 11.3909 11.3909 11.8855 11.8855 11.9288 11.9288 12.1578 12.1578 12.4345 12.4345 12.5313 12.5313 12.6273 12.6273 12.8991 12.8991 13.8371 13.8371 14.0093 14.0093 14.2834 14.2834 14.3733 14.3733 14.7289 14.7289 15.5168 15.5168 15.7603 15.7603 19.6208 19.6208 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 0.9477 0.9477 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4017 PWs) bands (ev): -64.3750 -64.3750 -34.1433 -34.1433 -32.9391 -32.9391 -32.9383 -32.9383 -0.5065 -0.5065 -0.5039 -0.5039 -0.0621 -0.0621 -0.0458 -0.0458 -0.0358 -0.0358 6.5742 6.5742 9.3652 9.3652 9.9989 9.9989 11.0278 11.0278 11.3285 11.3285 11.7893 11.7893 12.1077 12.1077 12.2157 12.2157 12.3017 12.3017 12.5543 12.5543 12.7152 12.7152 12.7923 12.7923 13.8023 13.8023 14.0613 14.0613 14.2262 14.2262 14.4907 14.4907 14.9939 14.9939 15.1912 15.1912 16.6292 16.6292 18.5497 18.5497 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4038 PWs) bands (ev): -64.3776 -64.3776 -34.1435 -34.1435 -32.9392 -32.9392 -32.9386 -32.9386 -0.5064 -0.5064 -0.5039 -0.5039 -0.0632 -0.0632 -0.0438 -0.0438 -0.0360 -0.0360 7.2164 7.2164 9.4394 9.4394 9.5895 9.5895 10.9206 10.9206 11.5250 11.5250 11.8397 11.8397 12.0605 12.0605 12.1523 12.1523 12.3491 12.3491 12.5087 12.5087 12.7556 12.7556 12.8907 12.8907 13.8650 13.8650 13.9362 13.9362 14.1858 14.1858 14.4542 14.4542 14.5780 14.5780 14.7411 14.7411 14.8585 14.8585 19.7696 19.7696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.3229 ev ! total energy = -576.98465711 Ry Harris-Foulkes estimate = -576.98465712 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.10865050 Ry hartree contribution = 147.30400722 Ry xc contribution = -149.76557452 Ry ewald contribution = -387.41395803 Ry smearing contrib. (-TS) = -0.00048129 Ry convergence has been achieved in 17 iterations Writing output data file MnGaNi2.save init_run : 2.12s CPU 2.18s WALL ( 1 calls) electrons : 89.00s CPU 90.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 1.96s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 74.51s CPU 75.85s WALL ( 17 calls) sum_band : 13.46s CPU 13.65s WALL ( 17 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 18 calls) v_h : 0.01s CPU 0.00s WALL ( 18 calls) v_xc : 0.04s CPU 0.05s WALL ( 18 calls) newd : 0.98s CPU 1.00s WALL ( 18 calls) mix_rho : 0.04s CPU 0.03s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 1540 calls) cegterg : 71.08s CPU 71.93s WALL ( 748 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.44s WALL ( 748 calls) addusdens : 0.39s CPU 0.39s WALL ( 17 calls) Called by *egterg: h_psi : 50.91s CPU 51.76s WALL ( 2403 calls) s_psi : 2.30s CPU 2.24s WALL ( 2403 calls) g_psi : 0.10s CPU 0.08s WALL ( 1611 calls) cdiaghg : 13.43s CPU 13.52s WALL ( 2359 calls) cegterg:over : 1.82s CPU 1.80s WALL ( 1611 calls) cegterg:upda : 1.38s CPU 1.37s WALL ( 1611 calls) cegterg:last : 0.61s CPU 0.63s WALL ( 748 calls) cdiaghg:chol : 0.73s CPU 0.80s WALL ( 2359 calls) cdiaghg:inve : 0.46s CPU 0.47s WALL ( 2359 calls) cdiaghg:para : 0.80s CPU 0.81s WALL ( 4718 calls) Called by h_psi: h_psi:vloc : 44.82s CPU 45.49s WALL ( 2403 calls) h_psi:vnl : 5.97s CPU 6.16s WALL ( 2403 calls) add_vuspsi : 2.98s CPU 3.13s WALL ( 2403 calls) General routines calbec : 3.97s CPU 3.99s WALL ( 3151 calls) fft : 0.07s CPU 0.07s WALL ( 338 calls) fftw : 51.19s CPU 52.10s WALL ( 507200 calls) Parallel routines fft_scatter : 17.01s CPU 17.54s WALL ( 507538 calls) PWSCF : 1m35.02s CPU 1m38.14s WALL This run was terminated on: 18:42:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=