Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:38:43 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-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 39 39 11 970 970 154 Max 41 41 12 972 972 156 Sum 1417 1417 421 34957 34957 5577 bravais-lattice index = 14 lattice parameter (alat) = 7.9934 a.u. unit-cell volume = 361.1401 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 7.993376 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 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: 34957 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 248, 48) NL pseudopotentials 0.26 Mb ( 124, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 971) G-vector shells 0.00 Mb ( 291) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 248, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 39.99839, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 35.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 9.3 secs total energy = -423.77438315 Ry Harris-Foulkes estimate = -426.11950948 Ry estimated scf accuracy < 2.70344144 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.7 secs total energy = -420.96424583 Ry Harris-Foulkes estimate = -436.96923617 Ry estimated scf accuracy < 84.02594533 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-03, avg # of iterations = 3.7 total cpu time spent up to now is 23.5 secs total energy = -425.70891077 Ry Harris-Foulkes estimate = -426.00041553 Ry estimated scf accuracy < 3.06730714 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 27.2 secs total energy = -425.80443248 Ry Harris-Foulkes estimate = -425.82261875 Ry estimated scf accuracy < 0.10571494 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 2.8 total cpu time spent up to now is 31.8 secs total energy = -425.80788768 Ry Harris-Foulkes estimate = -425.82000714 Ry estimated scf accuracy < 0.09426304 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 1.3 total cpu time spent up to now is 35.6 secs total energy = -425.81448647 Ry Harris-Foulkes estimate = -425.81565910 Ry estimated scf accuracy < 0.00569008 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 3.5 total cpu time spent up to now is 40.3 secs total energy = -425.81916447 Ry Harris-Foulkes estimate = -425.81942311 Ry estimated scf accuracy < 0.00120405 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 2.5 total cpu time spent up to now is 44.6 secs total energy = -425.81927758 Ry Harris-Foulkes estimate = -425.81934966 Ry estimated scf accuracy < 0.00050394 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 1.0 total cpu time spent up to now is 48.3 secs total energy = -425.81931442 Ry Harris-Foulkes estimate = -425.81931564 Ry estimated scf accuracy < 0.00000577 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 4.0 total cpu time spent up to now is 55.0 secs total energy = -425.81932012 Ry Harris-Foulkes estimate = -425.81932087 Ry estimated scf accuracy < 0.00000359 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 1.2 total cpu time spent up to now is 58.8 secs total energy = -425.81932022 Ry Harris-Foulkes estimate = -425.81932031 Ry estimated scf accuracy < 0.00000042 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 63.4 secs total energy = -425.81932030 Ry Harris-Foulkes estimate = -425.81932030 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 3.2 total cpu time spent up to now is 68.5 secs total energy = -425.81932029 Ry Harris-Foulkes estimate = -425.81932030 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 3.0 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -64.0230 -64.0230 -33.8233 -33.8233 -32.6220 -32.6220 -32.6220 -32.6220 1.6162 1.6162 9.9216 9.9216 10.1529 10.1529 10.1529 10.1529 10.9995 10.9995 10.9995 10.9995 12.2786 12.2786 12.2786 12.2786 12.3340 12.3340 13.2566 13.2566 13.2566 13.2566 13.3420 13.3420 13.4222 13.4222 13.4222 13.4222 14.4972 14.4972 14.4972 14.4972 15.8099 15.8099 16.2177 16.2177 16.7205 16.7205 16.7205 16.7205 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 0.0028 0.0028 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4390 PWs) bands (ev): -64.0351 -64.0351 -33.8236 -33.8236 -32.6225 -32.6225 -32.6223 -32.6223 1.8406 1.8406 9.5538 9.5538 9.9672 9.9672 10.0864 10.0864 11.1517 11.1517 11.1534 11.1534 12.1423 12.1423 12.2014 12.2014 12.2290 12.2290 12.8346 12.8346 12.9966 12.9966 13.0162 13.0162 13.6272 13.6272 13.6554 13.6554 14.3956 14.3956 14.4003 14.4003 15.4307 15.4307 16.4889 16.4889 16.8030 16.8030 17.1901 17.1901 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 0.8322 0.8322 0.7777 0.7777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4357 PWs) bands (ev): -64.0316 -64.0316 -33.8237 -33.8237 -32.6229 -32.6229 -32.6222 -32.6222 2.4574 2.4574 8.3008 8.3008 9.8384 9.8384 9.9891 9.9891 11.4668 11.4668 11.4750 11.4750 11.7283 11.7283 12.0678 12.0678 12.0963 12.0963 12.5558 12.5558 12.7067 12.7067 12.7148 12.7148 13.7609 13.7609 13.7857 13.7857 14.3639 14.3639 14.3714 14.3714 15.2067 15.2067 16.2399 16.2399 16.7338 16.7338 16.9409 16.9409 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 0.9807 0.9807 0.9671 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4383 PWs) bands (ev): -64.0347 -64.0347 -33.8239 -33.8239 -32.6234 -32.6234 -32.6223 -32.6223 3.1765 3.1765 7.0507 7.0507 9.7716 9.7716 9.9347 9.9347 11.6443 11.6443 11.7436 11.7436 11.7677 11.7677 11.9375 11.9375 12.0129 12.0129 12.3423 12.3423 12.5090 12.5090 12.5109 12.5109 13.7659 13.7659 13.7947 13.7947 14.4176 14.4176 14.4317 14.4317 14.5962 14.5962 15.9925 15.9925 16.8834 16.8834 17.0640 17.0640 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 0.4958 0.4958 0.2587 0.2587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4390 PWs) bands (ev): -64.0351 -64.0351 -33.8236 -33.8236 -32.6225 -32.6225 -32.6223 -32.6223 1.8406 1.8406 9.5538 9.5538 9.9672 9.9672 10.0864 10.0864 11.1517 11.1517 11.1534 11.1534 12.1423 12.1423 12.2014 12.2014 12.2290 12.2290 12.8346 12.8346 12.9966 12.9966 13.0162 13.0162 13.6272 13.6272 13.6554 13.6554 14.3956 14.3956 14.4003 14.4003 15.4307 15.4307 16.4889 16.4889 16.8030 16.8030 17.1901 17.1901 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 0.8322 0.8322 0.7777 0.7777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4384 PWs) bands (ev): -64.0343 -64.0343 -33.8236 -33.8236 -32.6225 -32.6225 -32.6224 -32.6224 1.9140 1.9140 9.3349 9.3349 10.0569 10.0569 10.2085 10.2085 11.1121 11.1121 11.1832 11.1832 11.9197 11.9197 12.2752 12.2752 12.3073 12.3073 12.8969 12.8969 12.9031 12.9031 12.9758 12.9758 13.4159 13.4159 13.7458 13.7458 14.3501 14.3501 14.3607 14.3607 15.2048 15.2048 16.3284 16.3284 16.5313 16.5313 17.8216 17.8216 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 0.9930 0.9930 0.9847 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4372 PWs) bands (ev): -64.0331 -64.0331 -33.8238 -33.8238 -32.6228 -32.6228 -32.6224 -32.6224 2.3971 2.3971 8.5824 8.5824 9.8572 9.8572 10.1290 10.1290 11.3362 11.3362 11.3627 11.3627 11.5679 11.5679 12.1641 12.1641 12.2488 12.2488 12.5424 12.5424 12.6482 12.6482 12.8592 12.8592 13.5053 13.5053 13.8886 13.8886 14.2512 14.2512 14.2698 14.2698 15.2088 15.2088 15.6862 15.6862 16.1219 16.1219 17.6241 17.6241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4374 PWs) bands (ev): -64.0337 -64.0337 -33.8239 -33.8239 -32.6232 -32.6232 -32.6224 -32.6224 3.1031 3.1031 7.5134 7.5134 9.4919 9.4919 10.0060 10.0060 11.3837 11.3837 11.6092 11.6092 11.7116 11.7116 12.0365 12.0365 12.1739 12.1739 12.3388 12.3388 12.4519 12.4519 12.7191 12.7191 13.6431 13.6431 13.8206 13.8206 14.2854 14.2854 14.3086 14.3086 14.7216 14.7216 15.4066 15.4066 15.8720 15.8720 17.0499 17.0499 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4354 PWs) bands (ev): -64.0317 -64.0317 -33.8240 -33.8240 -32.6233 -32.6233 -32.6223 -32.6223 3.4098 3.4098 7.0754 7.0754 9.3843 9.3843 9.9026 9.9026 11.3869 11.3869 11.7536 11.7536 11.8318 11.8318 12.0044 12.0044 12.1705 12.1705 12.3112 12.3112 12.4405 12.4405 12.5257 12.5257 13.6821 13.6821 13.8021 13.8021 14.2869 14.2869 14.4126 14.4126 14.4810 14.4810 15.4903 15.4903 15.9456 15.9456 16.6876 16.6876 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 0.9999 0.9999 0.5869 0.5869 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4357 PWs) bands (ev): -64.0317 -64.0317 -33.8239 -33.8239 -32.6231 -32.6231 -32.6223 -32.6223 2.8668 2.8668 7.9017 7.9017 9.5442 9.5442 9.8639 9.8639 11.3415 11.3415 11.7021 11.7021 11.7364 11.7364 11.8960 11.8960 12.2581 12.2581 12.3308 12.3308 12.6016 12.6016 12.6746 12.6746 13.5670 13.5670 13.9895 13.9895 14.2942 14.2942 14.3283 14.3283 14.9815 14.9815 15.6419 15.6419 16.3638 16.3638 16.6336 16.6336 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 0.9999 0.9999 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4369 PWs) bands (ev): -64.0329 -64.0329 -33.8237 -33.8237 -32.6227 -32.6227 -32.6223 -32.6223 2.1962 2.1962 8.9424 8.9424 9.8436 9.8436 10.0220 10.0220 11.2109 11.2109 11.4093 11.4093 11.8028 11.8028 12.0441 12.0441 12.3013 12.3013 12.6254 12.6254 12.7523 12.7523 12.8442 12.8442 13.4906 13.4906 14.0021 14.0021 14.2737 14.2737 14.3508 14.3508 15.4377 15.4377 16.0508 16.0508 16.6583 16.6583 17.1888 17.1888 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 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4357 PWs) bands (ev): -64.0316 -64.0316 -33.8237 -33.8237 -32.6229 -32.6229 -32.6222 -32.6222 2.4574 2.4574 8.3008 8.3008 9.8384 9.8384 9.9891 9.9891 11.4668 11.4668 11.4750 11.4750 11.7283 11.7283 12.0678 12.0678 12.0963 12.0963 12.5558 12.5558 12.7067 12.7067 12.7148 12.7148 13.7609 13.7609 13.7857 13.7857 14.3639 14.3639 14.3714 14.3714 15.2067 15.2067 16.2399 16.2399 16.7338 16.7338 16.9409 16.9409 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 0.9807 0.9807 0.9671 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4372 PWs) bands (ev): -64.0331 -64.0331 -33.8238 -33.8238 -32.6228 -32.6228 -32.6224 -32.6224 2.3971 2.3971 8.5824 8.5824 9.8572 9.8572 10.1290 10.1290 11.3362 11.3362 11.3627 11.3627 11.5679 11.5679 12.1641 12.1641 12.2488 12.2488 12.5424 12.5424 12.6482 12.6482 12.8592 12.8592 13.5053 13.5053 13.8886 13.8886 14.2512 14.2512 14.2698 14.2698 15.2088 15.2088 15.6862 15.6862 16.1219 16.1219 17.6241 17.6241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4364 PWs) bands (ev): -64.0322 -64.0322 -33.8239 -33.8239 -32.6230 -32.6230 -32.6225 -32.6225 2.7118 2.7118 8.1958 8.1958 10.1443 10.1443 10.3530 10.3530 11.0935 11.0935 11.1906 11.1906 11.4157 11.4157 12.2455 12.2455 12.2456 12.2456 12.4619 12.4619 12.5349 12.5349 12.8838 12.8838 13.4027 13.4027 13.8242 13.8242 13.9664 13.9664 14.0784 14.0784 14.7758 14.7758 15.4476 15.4476 15.5042 15.5042 16.9423 16.9423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4368 PWs) bands (ev): -64.0330 -64.0330 -33.8241 -33.8241 -32.6233 -32.6233 -32.6227 -32.6227 3.2692 3.2692 7.7156 7.7156 9.5340 9.5340 10.2343 10.2343 10.9796 10.9796 11.3447 11.3447 11.6060 11.6060 12.0943 12.0943 12.1621 12.1621 12.3894 12.3894 12.4639 12.4639 12.8827 12.8827 13.4812 13.4812 13.7550 13.7550 13.9292 13.9292 14.0335 14.0335 14.6546 14.6546 14.8442 14.8442 15.0483 15.0483 16.9313 16.9313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4360 PWs) bands (ev): -64.0324 -64.0324 -33.8241 -33.8241 -32.6233 -32.6233 -32.6227 -32.6227 3.6599 3.6599 7.5818 7.5818 8.6089 8.6089 10.0757 10.0757 10.9479 10.9479 11.7000 11.7000 11.7816 11.7816 12.1231 12.1231 12.2137 12.2137 12.2808 12.2808 12.4233 12.4233 12.6703 12.6703 13.6280 13.6280 13.6862 13.6862 13.9839 13.9839 14.3345 14.3345 14.4657 14.4657 14.7026 14.7026 14.8530 14.8530 16.9616 16.9616 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 0.9977 0.9977 0.0278 0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4367 PWs) bands (ev): -64.0330 -64.0330 -33.8240 -33.8240 -32.6232 -32.6232 -32.6226 -32.6226 3.4251 3.4251 7.8047 7.8047 8.5798 8.5798 9.9162 9.9162 11.1257 11.1257 11.7512 11.7512 11.9799 11.9799 12.0330 12.0330 12.0723 12.0723 12.3738 12.3738 12.4876 12.4876 12.5545 12.5545 13.5824 13.5824 13.8904 13.8904 14.1329 14.1329 14.4042 14.4042 14.6330 14.6330 14.8301 14.8301 15.3976 15.3976 16.8288 16.8288 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 0.7247 0.7247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4357 PWs) bands (ev): -64.0317 -64.0317 -33.8239 -33.8239 -32.6231 -32.6231 -32.6223 -32.6223 2.8668 2.8668 7.9017 7.9017 9.5442 9.5442 9.8639 9.8639 11.3415 11.3415 11.7021 11.7021 11.7364 11.7364 11.8960 11.8960 12.2581 12.2581 12.3308 12.3308 12.6016 12.6016 12.6746 12.6746 13.5670 13.5670 13.9895 13.9895 14.2942 14.2942 14.3283 14.3283 14.9815 14.9815 15.6419 15.6419 16.3638 16.3638 16.6336 16.6336 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 0.9999 0.9999 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4383 PWs) bands (ev): -64.0347 -64.0347 -33.8239 -33.8239 -32.6234 -32.6234 -32.6223 -32.6223 3.1765 3.1765 7.0507 7.0507 9.7716 9.7716 9.9347 9.9347 11.6443 11.6443 11.7436 11.7436 11.7677 11.7677 11.9375 11.9375 12.0129 12.0129 12.3423 12.3423 12.5090 12.5090 12.5109 12.5109 13.7659 13.7659 13.7947 13.7947 14.4176 14.4176 14.4317 14.4317 14.5962 14.5962 15.9925 15.9925 16.8834 16.8834 17.0640 17.0640 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 0.4958 0.4958 0.2587 0.2587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4374 PWs) bands (ev): -64.0337 -64.0337 -33.8239 -33.8239 -32.6232 -32.6232 -32.6224 -32.6224 3.1031 3.1031 7.5134 7.5134 9.4919 9.4919 10.0060 10.0060 11.3837 11.3837 11.6092 11.6092 11.7116 11.7116 12.0365 12.0365 12.1739 12.1739 12.3388 12.3388 12.4519 12.4519 12.7191 12.7191 13.6431 13.6431 13.8206 13.8206 14.2854 14.2854 14.3086 14.3086 14.7216 14.7216 15.4066 15.4066 15.8720 15.8720 17.0499 17.0499 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4368 PWs) bands (ev): -64.0330 -64.0330 -33.8241 -33.8241 -32.6233 -32.6233 -32.6227 -32.6227 3.2692 3.2692 7.7156 7.7156 9.5340 9.5340 10.2343 10.2343 10.9796 10.9796 11.3447 11.3447 11.6060 11.6060 12.0943 12.0943 12.1621 12.1621 12.3894 12.3894 12.4639 12.4639 12.8827 12.8827 13.4812 13.4812 13.7550 13.7550 13.9292 13.9292 14.0335 14.0335 14.6546 14.6546 14.8442 14.8442 15.0483 15.0483 16.9313 16.9313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4336 PWs) bands (ev): -64.0296 -64.0296 -33.8241 -33.8241 -32.6233 -32.6233 -32.6227 -32.6227 3.5840 3.5840 7.3928 7.3928 10.2307 10.2307 10.4954 10.4954 10.5379 10.5379 10.6753 10.6753 11.7235 11.7235 11.9847 11.9847 12.0281 12.0281 12.4801 12.4801 12.5637 12.5637 12.9413 12.9413 13.3955 13.3955 13.6490 13.6490 13.7647 13.7647 13.8035 13.8035 14.5780 14.5780 14.6710 14.6710 14.6710 14.6710 16.4624 16.4624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4346 PWs) bands (ev): -64.0308 -64.0308 -33.8242 -33.8242 -32.6234 -32.6234 -32.6227 -32.6227 3.7677 3.7677 7.4199 7.4199 9.2435 9.2435 10.2907 10.2907 10.6168 10.6168 11.3158 11.3158 11.7369 11.7369 12.0181 12.0181 12.0610 12.0610 12.4353 12.4353 12.5061 12.5061 12.8645 12.8645 13.4973 13.4973 13.6261 13.6261 13.8076 13.8076 13.9436 13.9436 14.4959 14.4959 14.5297 14.5297 14.5733 14.5733 16.7655 16.7655 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 0.0031 0.0031 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4360 PWs) bands (ev): -64.0324 -64.0324 -33.8241 -33.8241 -32.6233 -32.6233 -32.6227 -32.6227 3.6599 3.6599 7.5818 7.5818 8.6089 8.6089 10.0757 10.0757 10.9479 10.9479 11.7000 11.7000 11.7816 11.7816 12.1231 12.1231 12.2137 12.2137 12.2808 12.2808 12.4233 12.4233 12.6703 12.6703 13.6280 13.6280 13.6862 13.6862 13.9839 13.9839 14.3345 14.3345 14.4657 14.4657 14.7026 14.7026 14.8530 14.8530 16.9616 16.9616 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 0.9977 0.9977 0.0278 0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4354 PWs) bands (ev): -64.0317 -64.0317 -33.8240 -33.8240 -32.6233 -32.6233 -32.6223 -32.6223 3.4098 3.4098 7.0754 7.0754 9.3843 9.3843 9.9026 9.9026 11.3869 11.3869 11.7536 11.7536 11.8318 11.8318 12.0044 12.0044 12.1705 12.1705 12.3112 12.3112 12.4405 12.4405 12.5257 12.5257 13.6821 13.6821 13.8021 13.8021 14.2869 14.2869 14.4126 14.4126 14.4810 14.4810 15.4903 15.4903 15.9456 15.9456 16.6876 16.6876 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 0.9999 0.9999 0.5869 0.5869 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4372 PWs) bands (ev): -64.0331 -64.0331 -33.8238 -33.8238 -32.6228 -32.6228 -32.6224 -32.6224 2.3971 2.3971 8.5824 8.5824 9.8572 9.8572 10.1290 10.1290 11.3362 11.3362 11.3627 11.3627 11.5679 11.5679 12.1641 12.1641 12.2488 12.2488 12.5424 12.5424 12.6482 12.6482 12.8592 12.8592 13.5053 13.5053 13.8886 13.8886 14.2512 14.2512 14.2698 14.2698 15.2088 15.2088 15.6862 15.6862 16.1219 16.1219 17.6241 17.6241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4369 PWs) bands (ev): -64.0329 -64.0329 -33.8237 -33.8237 -32.6227 -32.6227 -32.6223 -32.6223 2.1962 2.1962 8.9424 8.9424 9.8436 9.8436 10.0220 10.0220 11.2109 11.2109 11.4093 11.4093 11.8028 11.8028 12.0441 12.0441 12.3013 12.3013 12.6254 12.6254 12.7523 12.7523 12.8442 12.8442 13.4906 13.4906 14.0021 14.0021 14.2737 14.2737 14.3508 14.3508 15.4377 15.4377 16.0508 16.0508 16.6583 16.6583 17.1888 17.1888 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 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4383 PWs) bands (ev): -64.0345 -64.0345 -33.8240 -33.8240 -32.6231 -32.6231 -32.6226 -32.6226 2.9304 2.9304 8.0518 8.0518 9.5029 9.5029 9.9372 9.9372 11.2639 11.2639 11.5235 11.5235 11.6174 11.6174 12.0117 12.0117 12.3034 12.3034 12.3419 12.3419 12.5132 12.5132 12.7981 12.7981 13.5034 13.5034 13.9892 13.9892 14.0836 14.0836 14.2120 14.2120 15.0971 15.0971 15.1391 15.1391 15.2490 15.2490 17.7922 17.7922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4360 PWs) bands (ev): -64.0323 -64.0323 -33.8240 -33.8240 -32.6233 -32.6233 -32.6226 -32.6226 3.5007 3.5007 7.5566 7.5566 8.8826 8.8826 9.8697 9.8697 11.1494 11.1494 11.7112 11.7112 11.7943 11.7943 12.0503 12.0503 12.2233 12.2233 12.3198 12.3198 12.4051 12.4051 12.6685 12.6685 13.6006 13.6006 13.7704 13.7704 14.2043 14.2043 14.2417 14.2417 14.5122 14.5122 14.9338 14.9338 14.9677 14.9677 17.7068 17.7068 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4374 PWs) bands (ev): -64.0337 -64.0337 -33.8239 -33.8239 -32.6232 -32.6232 -32.6224 -32.6224 3.1031 3.1031 7.5134 7.5134 9.4919 9.4919 10.0060 10.0060 11.3837 11.3837 11.6092 11.6092 11.7116 11.7116 12.0365 12.0365 12.1739 12.1739 12.3388 12.3388 12.4519 12.4519 12.7191 12.7191 13.6431 13.6431 13.8206 13.8206 14.2854 14.2854 14.3086 14.3086 14.7216 14.7216 15.4066 15.4066 15.8720 15.8720 17.0499 17.0499 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4357 PWs) bands (ev): -64.0317 -64.0317 -33.8239 -33.8239 -32.6231 -32.6231 -32.6223 -32.6223 2.8668 2.8668 7.9017 7.9017 9.5442 9.5442 9.8639 9.8639 11.3415 11.3415 11.7021 11.7021 11.7364 11.7364 11.8960 11.8960 12.2581 12.2581 12.3308 12.3308 12.6016 12.6016 12.6746 12.6746 13.5670 13.5670 13.9895 13.9895 14.2942 14.2942 14.3283 14.3283 14.9815 14.9815 15.6419 15.6419 16.3638 16.3638 16.6336 16.6336 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 0.9999 0.9999 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4383 PWs) bands (ev): -64.0345 -64.0345 -33.8240 -33.8240 -32.6231 -32.6231 -32.6226 -32.6226 2.9304 2.9304 8.0518 8.0518 9.5029 9.5029 9.9372 9.9372 11.2639 11.2639 11.5235 11.5235 11.6174 11.6174 12.0117 12.0117 12.3034 12.3034 12.3419 12.3419 12.5132 12.5132 12.7981 12.7981 13.5034 13.5034 13.9892 13.9892 14.0836 14.0836 14.2120 14.2120 15.0971 15.0971 15.1391 15.1391 15.2490 15.2490 17.7922 17.7922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4368 PWs) bands (ev): -64.0330 -64.0330 -33.8241 -33.8241 -32.6233 -32.6233 -32.6227 -32.6227 3.2692 3.2692 7.7156 7.7156 9.5340 9.5340 10.2343 10.2343 10.9796 10.9796 11.3447 11.3447 11.6060 11.6060 12.0943 12.0943 12.1621 12.1621 12.3894 12.3894 12.4639 12.4639 12.8827 12.8827 13.4812 13.4812 13.7550 13.7550 13.9292 13.9292 14.0335 14.0335 14.6546 14.6546 14.8442 14.8442 15.0483 15.0483 16.9313 16.9313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4338 PWs) bands (ev): -64.0298 -64.0298 -33.8241 -33.8241 -32.6233 -32.6233 -32.6227 -32.6227 3.6690 3.6690 7.6042 7.6042 9.1123 9.1123 9.7596 9.7596 11.0068 11.0068 11.4838 11.4838 11.7172 11.7172 12.0413 12.0413 12.1443 12.1443 12.3510 12.3510 12.4858 12.4858 12.8155 12.8155 13.5319 13.5319 13.6623 13.6623 13.9237 13.9237 14.0504 14.0504 14.4659 14.4659 14.5890 14.5890 14.6875 14.6875 17.4323 17.4323 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 0.0276 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4364 PWs) bands (ev): -64.0328 -64.0328 -33.8242 -33.8242 -32.6233 -32.6233 -32.6228 -32.6228 3.7774 3.7774 7.9861 7.9861 8.2426 8.2426 9.6737 9.6737 11.0036 11.0036 11.7265 11.7265 11.7613 11.7613 12.1170 12.1170 12.1936 12.1936 12.2849 12.2849 12.4653 12.4653 12.6791 12.6791 13.6038 13.6038 13.6536 13.6536 14.0224 14.0224 14.2722 14.2722 14.3654 14.3654 14.4396 14.4396 14.6473 14.6473 17.9586 17.9586 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 0.9786 0.9786 0.1632 0.1632 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4360 PWs) bands (ev): -64.0323 -64.0323 -33.8240 -33.8240 -32.6233 -32.6233 -32.6226 -32.6226 3.5007 3.5007 7.5566 7.5566 8.8826 8.8826 9.8697 9.8697 11.1494 11.1494 11.7112 11.7112 11.7943 11.7943 12.0503 12.0503 12.2233 12.2233 12.3198 12.3198 12.4051 12.4051 12.6685 12.6685 13.6006 13.6006 13.7704 13.7704 14.2043 14.2043 14.2417 14.2417 14.5122 14.5122 14.9338 14.9338 14.9677 14.9677 17.7068 17.7068 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4354 PWs) bands (ev): -64.0317 -64.0317 -33.8240 -33.8240 -32.6233 -32.6233 -32.6223 -32.6223 3.4098 3.4098 7.0754 7.0754 9.3843 9.3843 9.9026 9.9026 11.3869 11.3869 11.7536 11.7536 11.8318 11.8318 12.0044 12.0044 12.1705 12.1705 12.3112 12.3112 12.4405 12.4405 12.5257 12.5257 13.6821 13.6821 13.8021 13.8021 14.2869 14.2869 14.4126 14.4126 14.4810 14.4810 15.4903 15.4903 15.9456 15.9456 16.6876 16.6876 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 0.9999 0.9999 0.5869 0.5869 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4360 PWs) bands (ev): -64.0323 -64.0323 -33.8240 -33.8240 -32.6233 -32.6233 -32.6226 -32.6226 3.5007 3.5007 7.5566 7.5566 8.8826 8.8826 9.8697 9.8697 11.1494 11.1494 11.7112 11.7112 11.7943 11.7943 12.0503 12.0503 12.2233 12.2233 12.3198 12.3198 12.4051 12.4051 12.6685 12.6685 13.6006 13.6006 13.7704 13.7704 14.2043 14.2043 14.2417 14.2417 14.5122 14.5122 14.9338 14.9338 14.9677 14.9677 17.7068 17.7068 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4338 PWs) bands (ev): -64.0298 -64.0298 -33.8241 -33.8241 -32.6233 -32.6233 -32.6227 -32.6227 3.6690 3.6690 7.6042 7.6042 9.1123 9.1123 9.7596 9.7596 11.0068 11.0068 11.4838 11.4838 11.7172 11.7172 12.0413 12.0413 12.1443 12.1443 12.3510 12.3510 12.4858 12.4858 12.8155 12.8155 13.5319 13.5319 13.6623 13.6623 13.9237 13.9237 14.0504 14.0504 14.4659 14.4659 14.5890 14.5890 14.6875 14.6875 17.4323 17.4323 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 0.0276 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4346 PWs) bands (ev): -64.0308 -64.0308 -33.8242 -33.8242 -32.6234 -32.6234 -32.6227 -32.6227 3.7677 3.7677 7.4199 7.4199 9.2435 9.2435 10.2907 10.2907 10.6168 10.6168 11.3158 11.3158 11.7369 11.7369 12.0181 12.0181 12.0610 12.0610 12.4353 12.4353 12.5061 12.5061 12.8645 12.8645 13.4973 13.4973 13.6261 13.6261 13.8076 13.8076 13.9436 13.9436 14.4959 14.4959 14.5297 14.5297 14.5733 14.5733 16.7655 16.7655 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 0.0031 0.0031 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4360 PWs) bands (ev): -64.0324 -64.0324 -33.8241 -33.8241 -32.6233 -32.6233 -32.6227 -32.6227 3.6599 3.6599 7.5818 7.5818 8.6089 8.6089 10.0757 10.0757 10.9479 10.9479 11.7000 11.7000 11.7816 11.7816 12.1231 12.1231 12.2137 12.2137 12.2808 12.2808 12.4233 12.4233 12.6703 12.6703 13.6280 13.6280 13.6862 13.6862 13.9839 13.9839 14.3345 14.3345 14.4657 14.4657 14.7026 14.7026 14.8530 14.8530 16.9616 16.9616 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 0.9977 0.9977 0.0278 0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4360 PWs) bands (ev): -64.0323 -64.0323 -33.8240 -33.8240 -32.6233 -32.6233 -32.6226 -32.6226 3.5007 3.5007 7.5566 7.5566 8.8826 8.8826 9.8697 9.8697 11.1494 11.1494 11.7112 11.7112 11.7943 11.7943 12.0503 12.0503 12.2233 12.2233 12.3198 12.3198 12.4051 12.4051 12.6685 12.6685 13.6006 13.6006 13.7704 13.7704 14.2043 14.2043 14.2417 14.2417 14.5122 14.5122 14.9338 14.9338 14.9677 14.9677 17.7068 17.7068 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4367 PWs) bands (ev): -64.0330 -64.0330 -33.8240 -33.8240 -32.6232 -32.6232 -32.6226 -32.6226 3.4251 3.4251 7.8047 7.8047 8.5798 8.5798 9.9162 9.9162 11.1257 11.1257 11.7512 11.7512 11.9799 11.9799 12.0330 12.0330 12.0723 12.0723 12.3738 12.3738 12.4876 12.4876 12.5545 12.5545 13.5824 13.5824 13.8904 13.8904 14.1329 14.1329 14.4042 14.4042 14.6330 14.6330 14.8301 14.8301 15.3976 15.3976 16.8288 16.8288 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 0.7247 0.7247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4364 PWs) bands (ev): -64.0328 -64.0328 -33.8242 -33.8242 -32.6233 -32.6233 -32.6228 -32.6228 3.7774 3.7774 7.9861 7.9861 8.2426 8.2426 9.6737 9.6737 11.0036 11.0036 11.7265 11.7265 11.7613 11.7613 12.1170 12.1170 12.1936 12.1936 12.2849 12.2849 12.4653 12.4653 12.6791 12.6791 13.6038 13.6038 13.6536 13.6536 14.0224 14.0224 14.2722 14.2722 14.3654 14.3654 14.4396 14.4396 14.6473 14.6473 17.9586 17.9586 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 0.9786 0.9786 0.1632 0.1632 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4174 ev ! total energy = -425.81932029 Ry Harris-Foulkes estimate = -425.81932030 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.44775493 Ry hartree contribution = 115.45281513 Ry xc contribution = -118.81884783 Ry ewald contribution = -273.00514516 Ry smearing contrib. (-TS) = -0.00038752 Ry convergence has been achieved in 14 iterations Writing output data file MnNi2Sb.save init_run : 1.94s CPU 2.01s WALL ( 1 calls) electrons : 67.92s CPU 69.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.72s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 57.28s CPU 58.22s WALL ( 14 calls) sum_band : 9.80s CPU 9.93s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 0.82s CPU 0.83s WALL ( 15 calls) mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 1276 calls) cegterg : 54.37s CPU 55.03s WALL ( 616 calls) Called by sum_band: sum_band:bec : 1.94s CPU 1.93s WALL ( 616 calls) addusdens : 0.32s CPU 0.33s WALL ( 14 calls) Called by *egterg: h_psi : 39.05s CPU 39.55s WALL ( 2310 calls) s_psi : 1.69s CPU 1.69s WALL ( 2310 calls) g_psi : 0.08s CPU 0.07s WALL ( 1650 calls) cdiaghg : 10.70s CPU 10.93s WALL ( 2266 calls) cegterg:over : 1.40s CPU 1.33s WALL ( 1650 calls) cegterg:upda : 1.14s CPU 1.14s WALL ( 1650 calls) cegterg:last : 0.42s CPU 0.42s WALL ( 618 calls) cdiaghg:chol : 0.69s CPU 0.64s WALL ( 2266 calls) cdiaghg:inve : 0.28s CPU 0.38s WALL ( 2266 calls) cdiaghg:para : 0.61s CPU 0.62s WALL ( 4532 calls) Called by h_psi: h_psi:vloc : 34.41s CPU 34.86s WALL ( 2310 calls) h_psi:vnl : 4.55s CPU 4.61s WALL ( 2310 calls) add_vuspsi : 2.36s CPU 2.33s WALL ( 2310 calls) General routines calbec : 2.83s CPU 2.94s WALL ( 2926 calls) fft : 0.06s CPU 0.06s WALL ( 281 calls) fftw : 38.84s CPU 39.50s WALL ( 370780 calls) Parallel routines fft_scatter : 12.71s CPU 13.00s WALL ( 371061 calls) PWSCF : 1m13.51s CPU 1m15.91s WALL This run was terminated on: 20:39:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=