Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:27:35 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 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 38 38 10 918 918 138 Max 39 39 11 920 920 144 Sum 1369 1369 385 33079 33079 5065 bravais-lattice index = 14 lattice parameter (alat) = 7.8504 a.u. unit-cell volume = 342.1056 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 7.850399 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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: 33079 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 232, 46) NL pseudopotentials 0.24 Mb ( 116, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 920) G-vector shells 0.00 Mb ( 274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 232, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 37.99671, renormalised to 38.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 34.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 8.9 secs total energy = -407.70566293 Ry Harris-Foulkes estimate = -411.40522904 Ry estimated scf accuracy < 4.26082627 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 15.7 secs total energy = -405.98517217 Ry Harris-Foulkes estimate = -426.52556396 Ry estimated scf accuracy < 96.29372230 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 22.0 secs total energy = -410.68640379 Ry Harris-Foulkes estimate = -412.10228675 Ry estimated scf accuracy < 11.54550106 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 25.7 secs total energy = -411.19348599 Ry Harris-Foulkes estimate = -411.09647169 Ry estimated scf accuracy < 1.87871261 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 1.0 total cpu time spent up to now is 29.2 secs total energy = -411.22578428 Ry Harris-Foulkes estimate = -411.22768404 Ry estimated scf accuracy < 4.74468164 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 1.0 total cpu time spent up to now is 32.8 secs total energy = -410.80002591 Ry Harris-Foulkes estimate = -411.24070438 Ry estimated scf accuracy < 6.00901800 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 1.0 total cpu time spent up to now is 36.3 secs total energy = -411.03697854 Ry Harris-Foulkes estimate = -411.04129495 Ry estimated scf accuracy < 0.05485132 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.4 total cpu time spent up to now is 40.9 secs total energy = -411.05741558 Ry Harris-Foulkes estimate = -411.04704408 Ry estimated scf accuracy < 0.03129731 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 2.2 total cpu time spent up to now is 44.9 secs total energy = -411.05529794 Ry Harris-Foulkes estimate = -411.06257779 Ry estimated scf accuracy < 0.20649260 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 48.4 secs total energy = -411.02330753 Ry Harris-Foulkes estimate = -411.05571800 Ry estimated scf accuracy < 0.15676252 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 2.9 total cpu time spent up to now is 53.2 secs total energy = -411.03996583 Ry Harris-Foulkes estimate = -411.04236821 Ry estimated scf accuracy < 0.03277342 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 56.7 secs total energy = -411.04081059 Ry Harris-Foulkes estimate = -411.04081177 Ry estimated scf accuracy < 0.00272134 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-06, avg # of iterations = 1.1 total cpu time spent up to now is 60.3 secs total energy = -411.04045564 Ry Harris-Foulkes estimate = -411.04085098 Ry estimated scf accuracy < 0.00159460 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-06, avg # of iterations = 3.2 total cpu time spent up to now is 64.6 secs total energy = -411.04074255 Ry Harris-Foulkes estimate = -411.04083900 Ry estimated scf accuracy < 0.00224671 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-06, avg # of iterations = 1.0 total cpu time spent up to now is 68.2 secs total energy = -411.04068605 Ry Harris-Foulkes estimate = -411.04076310 Ry estimated scf accuracy < 0.00083361 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 1.0 total cpu time spent up to now is 71.7 secs total energy = -411.04072062 Ry Harris-Foulkes estimate = -411.04072187 Ry estimated scf accuracy < 0.00000779 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 4.0 total cpu time spent up to now is 77.1 secs total energy = -411.04072415 Ry Harris-Foulkes estimate = -411.04072422 Ry estimated scf accuracy < 0.00000060 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 1.9 total cpu time spent up to now is 80.9 secs total energy = -411.04072410 Ry Harris-Foulkes estimate = -411.04072419 Ry estimated scf accuracy < 0.00000118 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 1.0 total cpu time spent up to now is 84.5 secs total energy = -411.04072413 Ry Harris-Foulkes estimate = -411.04072417 Ry estimated scf accuracy < 0.00000016 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 88.3 secs total energy = -411.04072411 Ry Harris-Foulkes estimate = -411.04072415 Ry estimated scf accuracy < 0.00000026 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 1.2 total cpu time spent up to now is 91.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -66.1819 -66.1819 -35.9438 -35.9438 -34.7377 -34.7377 -34.7377 -34.7377 3.0799 3.0799 9.2761 9.2761 9.2761 9.2761 9.3469 9.3469 9.3469 9.3469 9.4232 9.4232 10.5112 10.5112 10.5112 10.5112 10.5655 10.5655 11.6065 11.6065 11.6065 11.6065 11.6937 11.6937 11.7671 11.7671 11.7671 11.7671 12.6518 12.6518 12.6518 12.6518 17.4345 17.4345 17.4353 17.4353 17.4353 17.4353 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 0.0000 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 ( 4134 PWs) bands (ev): -66.1851 -66.1851 -35.9439 -35.9439 -34.7380 -34.7380 -34.7379 -34.7379 3.3543 3.3543 9.1768 9.1768 9.1880 9.1880 9.2341 9.2341 9.5686 9.5686 9.6042 9.6042 10.4581 10.4581 10.4598 10.4598 10.4987 10.4987 11.2969 11.2969 11.3737 11.3737 11.4086 11.4086 11.9770 11.9770 11.9979 11.9979 12.5971 12.5971 12.6037 12.6037 15.6993 15.6993 17.0573 17.0573 17.0716 17.0716 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 0.0022 0.0022 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4140 PWs) bands (ev): -66.1860 -66.1860 -35.9442 -35.9442 -34.7386 -34.7386 -34.7380 -34.7380 4.1525 4.1525 8.5502 8.5502 9.1803 9.1803 9.2203 9.2203 9.8655 9.8655 9.8910 9.8910 10.0637 10.0637 10.3611 10.3611 10.4076 10.4076 10.9839 10.9839 11.0867 11.0867 11.1136 11.1136 12.1444 12.1444 12.1676 12.1676 12.5683 12.5683 12.5773 12.5773 13.9585 13.9585 16.6944 16.6944 16.7054 16.7054 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 0.0177 0.0177 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4152 PWs) bands (ev): -66.1877 -66.1877 -35.9445 -35.9445 -34.7392 -34.7392 -34.7381 -34.7381 5.3633 5.3633 7.1238 7.1238 9.2398 9.2398 9.2977 9.2977 10.0078 10.0078 10.0883 10.0883 10.1132 10.1132 10.2800 10.2800 10.3821 10.3821 10.7314 10.7314 10.8612 10.8612 10.9180 10.9180 12.1591 12.1591 12.1975 12.1975 12.6385 12.6385 12.6496 12.6496 13.0143 13.0143 16.4980 16.4981 16.5390 16.5390 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 0.0001 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 ( 4134 PWs) bands (ev): -66.1851 -66.1851 -35.9439 -35.9439 -34.7380 -34.7380 -34.7379 -34.7379 3.3543 3.3543 9.1768 9.1768 9.1880 9.1880 9.2341 9.2341 9.5686 9.5686 9.6042 9.6042 10.4581 10.4581 10.4598 10.4598 10.4987 10.4987 11.2969 11.2969 11.3737 11.3737 11.4086 11.4086 11.9770 11.9770 11.9979 11.9979 12.5971 12.5971 12.6037 12.6037 15.6993 15.6993 17.0573 17.0573 17.0716 17.0716 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 0.0022 0.0022 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4112 PWs) bands (ev): -66.1826 -66.1826 -35.9439 -35.9439 -34.7380 -34.7380 -34.7379 -34.7379 3.4451 3.4451 8.8806 8.8806 9.4075 9.4075 9.4646 9.4646 9.5108 9.5108 9.5669 9.5669 10.2151 10.2151 10.5722 10.5722 10.6091 10.6091 11.2681 11.2681 11.4100 11.4100 11.4673 11.4673 11.7615 11.7615 12.0665 12.0665 12.5392 12.5392 12.6247 12.6247 16.0479 16.0479 16.0667 16.0667 16.4754 16.4754 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 0.1328 0.1328 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4125 PWs) bands (ev): -66.1844 -66.1844 -35.9442 -35.9442 -34.7385 -34.7385 -34.7380 -34.7380 4.0654 4.0654 8.5764 8.5764 9.3288 9.3288 9.4342 9.4342 9.7504 9.7504 9.8018 9.8018 9.9098 9.9098 10.5142 10.5142 10.6096 10.6096 11.0269 11.0269 11.1303 11.1303 11.2274 11.2274 11.9015 11.9015 12.2278 12.2278 12.4481 12.4481 12.5549 12.5549 14.4057 14.4057 15.3156 15.3156 15.8235 15.8235 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 0.9920 0.9920 0.0459 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4137 PWs) bands (ev): -66.1859 -66.1859 -35.9444 -35.9444 -34.7390 -34.7390 -34.7381 -34.7381 5.1378 5.1378 7.7101 7.7101 8.9977 8.9977 9.4591 9.4591 9.7790 9.7790 9.9921 9.9921 10.1486 10.1486 10.3519 10.3519 10.5573 10.5573 10.7500 10.7500 10.8597 10.8597 11.1073 11.1073 12.0668 12.0668 12.2512 12.2512 12.5212 12.5212 12.5682 12.5682 13.1575 13.1575 14.9824 14.9824 15.0934 15.0934 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 0.3653 0.3653 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4129 PWs) bands (ev): -66.1849 -66.1849 -35.9445 -35.9445 -34.7391 -34.7391 -34.7382 -34.7382 5.9056 5.9056 6.9024 6.9024 9.0089 9.0089 9.3734 9.3734 9.7979 9.7979 10.0843 10.0843 10.2034 10.2034 10.3839 10.3839 10.5379 10.5379 10.6805 10.6805 10.8130 10.8130 10.9363 10.9363 12.1324 12.1324 12.2045 12.2045 12.5604 12.5604 12.6386 12.6386 12.8749 12.8749 14.6254 14.6254 15.2882 15.2882 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 0.0313 0.0313 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4133 PWs) bands (ev): -66.1854 -66.1854 -35.9443 -35.9443 -34.7389 -34.7389 -34.7381 -34.7381 4.7390 4.7390 8.1717 8.1717 9.1565 9.1565 9.2069 9.2069 9.7180 9.7180 10.0461 10.0461 10.1082 10.1082 10.2115 10.2115 10.6036 10.6036 10.8305 10.8305 10.9580 10.9580 11.0974 11.0974 11.9801 11.9801 12.3398 12.3398 12.5123 12.5123 12.5611 12.5611 13.5191 13.5191 14.6639 14.6639 16.2076 16.2076 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 0.5252 0.5252 0.0297 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4115 PWs) bands (ev): -66.1831 -66.1831 -35.9441 -35.9441 -34.7383 -34.7383 -34.7379 -34.7379 3.8025 3.8025 8.8752 8.8752 9.1054 9.1054 9.5407 9.5407 9.5464 9.5464 9.8279 9.8279 10.1304 10.1304 10.3211 10.3211 10.6122 10.6122 11.1195 11.1195 11.1945 11.1945 11.2423 11.2423 11.8579 11.8579 12.2911 12.2911 12.5288 12.5288 12.5502 12.5502 15.0525 15.0525 15.1184 15.1184 17.2273 17.2273 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 0.2478 0.2478 0.0637 0.0637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4140 PWs) bands (ev): -66.1860 -66.1860 -35.9442 -35.9442 -34.7386 -34.7386 -34.7380 -34.7380 4.1525 4.1525 8.5502 8.5502 9.1803 9.1803 9.2203 9.2203 9.8655 9.8655 9.8910 9.8910 10.0637 10.0637 10.3611 10.3611 10.4076 10.4076 10.9839 10.9839 11.0867 11.0867 11.1136 11.1136 12.1444 12.1444 12.1676 12.1676 12.5683 12.5683 12.5773 12.5773 13.9585 13.9585 16.6944 16.6944 16.7054 16.7054 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 0.0177 0.0177 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4125 PWs) bands (ev): -66.1844 -66.1844 -35.9442 -35.9442 -34.7385 -34.7385 -34.7380 -34.7380 4.0654 4.0654 8.5764 8.5764 9.3288 9.3288 9.4342 9.4342 9.7504 9.7504 9.8018 9.8018 9.9098 9.9098 10.5142 10.5142 10.6096 10.6096 11.0269 11.0269 11.1303 11.1303 11.2274 11.2274 11.9015 11.9015 12.2278 12.2278 12.4481 12.4481 12.5549 12.5549 14.4057 14.4057 15.3156 15.3156 15.8235 15.8235 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 0.9920 0.9920 0.0459 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4112 PWs) bands (ev): -66.1833 -66.1833 -35.9443 -35.9443 -34.7387 -34.7387 -34.7380 -34.7380 4.4920 4.4920 8.2358 8.2358 9.4500 9.4500 9.6150 9.6150 9.7499 9.7499 9.7823 9.7823 9.8256 9.8256 10.7814 10.7814 10.8267 10.8267 11.0114 11.0114 11.0376 11.0376 11.2461 11.2461 11.7493 11.7493 12.1350 12.1350 12.2386 12.2386 12.5133 12.5133 14.3077 14.3077 14.3079 14.3079 14.4829 14.4829 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 0.5060 0.5060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4136 PWs) bands (ev): -66.1862 -66.1862 -35.9445 -35.9445 -34.7390 -34.7390 -34.7383 -34.7383 5.3658 5.3658 7.8913 7.8913 8.9091 8.9091 9.4679 9.4679 9.8499 9.8499 9.9961 9.9961 10.1002 10.1002 10.6618 10.6618 10.7144 10.7144 10.8168 10.8168 10.8909 10.8909 11.2905 11.2905 11.9038 11.9038 12.1854 12.1854 12.2304 12.2304 12.4174 12.4174 13.2075 13.2075 13.6803 13.6803 13.7335 13.7335 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4138 PWs) bands (ev): -66.1863 -66.1863 -35.9446 -35.9446 -34.7391 -34.7391 -34.7384 -34.7384 6.3315 6.3315 7.3930 7.3930 8.3524 8.3524 9.3928 9.3928 9.7480 9.7480 10.0483 10.0483 10.3961 10.3961 10.4931 10.4931 10.5577 10.5577 10.7114 10.7114 10.8536 10.8536 11.0644 11.0644 12.0644 12.0644 12.1444 12.1444 12.3500 12.3500 12.6061 12.6061 12.8002 12.8002 13.2815 13.2815 13.7755 13.7755 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4133 PWs) bands (ev): -66.1855 -66.1855 -35.9445 -35.9445 -34.7390 -34.7390 -34.7384 -34.7384 5.7075 5.7075 7.9680 7.9680 8.3438 8.3438 9.4189 9.4189 9.5272 9.5272 10.0713 10.0713 10.3468 10.3468 10.4203 10.4203 10.5492 10.5492 10.7281 10.7281 10.9160 10.9160 10.9845 10.9845 12.0011 12.0011 12.2640 12.2640 12.4322 12.4322 12.6240 12.6240 13.1036 13.1036 13.3541 13.3541 14.7775 14.7775 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 0.9975 0.9975 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4133 PWs) bands (ev): -66.1854 -66.1854 -35.9443 -35.9443 -34.7389 -34.7389 -34.7381 -34.7381 4.7390 4.7390 8.1717 8.1717 9.1565 9.1565 9.2069 9.2069 9.7180 9.7180 10.0461 10.0461 10.1082 10.1082 10.2115 10.2115 10.6036 10.6036 10.8305 10.8305 10.9580 10.9580 11.0974 11.0974 11.9801 11.9801 12.3398 12.3398 12.5123 12.5123 12.5611 12.5611 13.5191 13.5191 14.6639 14.6639 16.2076 16.2076 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 0.5252 0.5252 0.0297 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4152 PWs) bands (ev): -66.1877 -66.1877 -35.9445 -35.9445 -34.7392 -34.7392 -34.7381 -34.7381 5.3633 5.3633 7.1238 7.1238 9.2398 9.2398 9.2977 9.2977 10.0078 10.0078 10.0883 10.0883 10.1132 10.1132 10.2800 10.2800 10.3821 10.3821 10.7314 10.7314 10.8612 10.8612 10.9180 10.9180 12.1591 12.1591 12.1975 12.1975 12.6385 12.6385 12.6496 12.6496 13.0143 13.0143 16.4980 16.4980 16.5390 16.5390 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 0.0001 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 ( 4137 PWs) bands (ev): -66.1859 -66.1859 -35.9444 -35.9444 -34.7390 -34.7390 -34.7381 -34.7381 5.1378 5.1378 7.7101 7.7101 8.9977 8.9977 9.4591 9.4591 9.7790 9.7790 9.9921 9.9921 10.1486 10.1486 10.3519 10.3519 10.5573 10.5573 10.7500 10.7500 10.8597 10.8597 11.1073 11.1073 12.0668 12.0668 12.2512 12.2512 12.5212 12.5212 12.5682 12.5682 13.1575 13.1575 14.9824 14.9824 15.0934 15.0934 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 0.3654 0.3654 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4136 PWs) bands (ev): -66.1862 -66.1862 -35.9445 -35.9445 -34.7390 -34.7390 -34.7383 -34.7383 5.3658 5.3658 7.8913 7.8913 8.9091 8.9091 9.4679 9.4679 9.8499 9.8499 9.9961 9.9961 10.1002 10.1002 10.6618 10.6618 10.7144 10.7144 10.8168 10.8168 10.8909 10.8909 11.2905 11.2905 11.9038 11.9038 12.1854 12.1854 12.2304 12.2304 12.4174 12.4174 13.2075 13.2075 13.6803 13.6803 13.7335 13.7335 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4116 PWs) bands (ev): -66.1839 -66.1839 -35.9446 -35.9446 -34.7392 -34.7392 -34.7383 -34.7383 5.9896 5.9896 7.5061 7.5061 8.9117 8.9117 9.1718 9.1718 10.1012 10.1012 10.1222 10.1222 10.1536 10.1536 10.6056 10.6056 10.6650 10.6650 11.2668 11.2668 11.2714 11.2714 11.3390 11.3390 11.7401 11.7401 11.9014 11.9014 12.0816 12.0816 12.2603 12.2603 12.9667 12.9667 12.9774 12.9774 13.1156 13.1156 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 k = 0.0000 0.4949-0.6999 ( 4142 PWs) bands (ev): -66.1870 -66.1870 -35.9447 -35.9447 -34.7393 -34.7393 -34.7384 -34.7384 6.5692 6.5692 7.2963 7.2963 8.5620 8.5620 9.0695 9.0695 10.0855 10.0855 10.2714 10.2714 10.2868 10.2868 10.3446 10.3446 10.6081 10.6081 11.0523 11.0523 11.0644 11.0644 11.2383 11.2383 11.8822 11.8822 12.1322 12.1322 12.1794 12.1794 12.4756 12.4756 12.7051 12.7051 12.7703 12.7703 12.9372 12.9372 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 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4138 PWs) bands (ev): -66.1863 -66.1863 -35.9446 -35.9446 -34.7391 -34.7391 -34.7384 -34.7384 6.3315 6.3315 7.3930 7.3930 8.3524 8.3524 9.3928 9.3928 9.7480 9.7480 10.0483 10.0483 10.3961 10.3961 10.4931 10.4931 10.5577 10.5577 10.7114 10.7114 10.8536 10.8536 11.0644 11.0644 12.0644 12.0644 12.1444 12.1444 12.3500 12.3500 12.6061 12.6061 12.8002 12.8002 13.2815 13.2815 13.7755 13.7755 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4129 PWs) bands (ev): -66.1849 -66.1849 -35.9445 -35.9445 -34.7391 -34.7391 -34.7382 -34.7382 5.9056 5.9056 6.9024 6.9024 9.0089 9.0089 9.3734 9.3734 9.7979 9.7979 10.0843 10.0843 10.2034 10.2034 10.3839 10.3839 10.5379 10.5379 10.6805 10.6805 10.8130 10.8130 10.9363 10.9363 12.1324 12.1324 12.2045 12.2045 12.5604 12.5604 12.6386 12.6386 12.8749 12.8749 14.6254 14.6254 15.2882 15.2882 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 0.0313 0.0313 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4125 PWs) bands (ev): -66.1844 -66.1844 -35.9442 -35.9442 -34.7385 -34.7385 -34.7380 -34.7380 4.0654 4.0654 8.5764 8.5764 9.3288 9.3288 9.4342 9.4342 9.7504 9.7504 9.8018 9.8018 9.9098 9.9098 10.5142 10.5142 10.6096 10.6096 11.0269 11.0269 11.1303 11.1303 11.2274 11.2274 11.9015 11.9015 12.2278 12.2278 12.4481 12.4481 12.5549 12.5549 14.4057 14.4057 15.3156 15.3156 15.8235 15.8235 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 0.9920 0.9920 0.0459 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4115 PWs) bands (ev): -66.1831 -66.1831 -35.9441 -35.9441 -34.7383 -34.7383 -34.7379 -34.7379 3.8025 3.8025 8.8752 8.8752 9.1054 9.1054 9.5407 9.5407 9.5464 9.5464 9.8279 9.8279 10.1304 10.1304 10.3212 10.3212 10.6122 10.6122 11.1195 11.1195 11.1945 11.1945 11.2423 11.2423 11.8579 11.8579 12.2911 12.2911 12.5288 12.5288 12.5502 12.5502 15.0525 15.0525 15.1184 15.1184 17.2273 17.2273 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 0.2478 0.2478 0.0637 0.0637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4143 PWs) bands (ev): -66.1868 -66.1868 -35.9444 -35.9444 -34.7389 -34.7389 -34.7382 -34.7382 4.8197 4.8197 8.2417 8.2417 9.0874 9.0874 9.3828 9.3828 9.6608 9.6608 10.0121 10.0121 10.0567 10.0567 10.3610 10.3610 10.7242 10.7242 10.8602 10.8602 10.9429 10.9429 11.1735 11.1735 11.8911 11.8911 12.3237 12.3237 12.3875 12.3875 12.4898 12.4898 13.7828 13.7828 13.9233 13.9233 14.7780 14.7780 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 0.8524 0.8524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4130 PWs) bands (ev): -66.1852 -66.1852 -35.9445 -35.9445 -34.7391 -34.7391 -34.7384 -34.7384 5.9030 5.9030 7.5481 7.5481 8.5899 8.5899 9.4394 9.4394 9.6358 9.6358 10.1535 10.1535 10.2108 10.2108 10.3873 10.3873 10.6343 10.6343 10.7352 10.7352 10.8244 10.8244 11.0639 11.0639 12.0421 12.0421 12.2120 12.2120 12.4894 12.4894 12.5458 12.5458 12.8852 12.8852 13.6364 13.6364 14.0145 14.0145 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 0.8565 0.8565 0.0863 0.0863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4137 PWs) bands (ev): -66.1859 -66.1859 -35.9444 -35.9444 -34.7390 -34.7390 -34.7381 -34.7381 5.1378 5.1378 7.7101 7.7101 8.9977 8.9977 9.4591 9.4591 9.7790 9.7790 9.9921 9.9921 10.1486 10.1486 10.3519 10.3519 10.5573 10.5573 10.7500 10.7500 10.8597 10.8597 11.1073 11.1073 12.0668 12.0668 12.2512 12.2512 12.5212 12.5212 12.5682 12.5682 13.1575 13.1575 14.9824 14.9824 15.0934 15.0934 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 0.3653 0.3653 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4133 PWs) bands (ev): -66.1854 -66.1854 -35.9443 -35.9443 -34.7389 -34.7389 -34.7381 -34.7381 4.7390 4.7390 8.1717 8.1717 9.1565 9.1565 9.2069 9.2069 9.7180 9.7180 10.0461 10.0461 10.1082 10.1082 10.2115 10.2115 10.6036 10.6036 10.8305 10.8305 10.9580 10.9580 11.0974 11.0974 11.9801 11.9801 12.3398 12.3398 12.5123 12.5123 12.5611 12.5611 13.5191 13.5191 14.6639 14.6639 16.2076 16.2076 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 0.5252 0.5252 0.0297 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4143 PWs) bands (ev): -66.1868 -66.1868 -35.9444 -35.9444 -34.7389 -34.7389 -34.7382 -34.7382 4.8197 4.8197 8.2417 8.2417 9.0874 9.0874 9.3828 9.3828 9.6608 9.6608 10.0121 10.0121 10.0567 10.0567 10.3610 10.3610 10.7242 10.7242 10.8602 10.8602 10.9429 10.9429 11.1735 11.1735 11.8911 11.8911 12.3237 12.3237 12.3876 12.3876 12.4898 12.4898 13.7828 13.7828 13.9233 13.9233 14.7780 14.7780 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 0.8524 0.8524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4136 PWs) bands (ev): -66.1862 -66.1862 -35.9445 -35.9445 -34.7390 -34.7390 -34.7383 -34.7383 5.3658 5.3658 7.8913 7.8913 8.9091 8.9091 9.4679 9.4679 9.8499 9.8499 9.9961 9.9961 10.1002 10.1002 10.6618 10.6618 10.7144 10.7144 10.8168 10.8168 10.8909 10.8909 11.2905 11.2905 11.9038 11.9038 12.1854 12.1854 12.2304 12.2304 12.4174 12.4174 13.2075 13.2075 13.6803 13.6803 13.7335 13.7335 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4136 PWs) bands (ev): -66.1861 -66.1861 -35.9446 -35.9446 -34.7392 -34.7392 -34.7385 -34.7385 6.2170 6.2170 7.6342 7.6342 8.5502 8.5502 9.1295 9.1295 9.9921 9.9921 10.1220 10.1220 10.2520 10.2520 10.4978 10.4978 10.5594 10.5594 10.7440 10.7440 11.0768 11.0768 11.1848 11.1848 11.9817 11.9817 12.1654 12.1654 12.3440 12.3440 12.3798 12.3798 12.7829 12.7829 12.9931 12.9931 13.1429 13.1429 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4144 PWs) bands (ev): -66.1871 -66.1871 -35.9447 -35.9447 -34.7391 -34.7391 -34.7386 -34.7386 6.5919 6.5919 7.8114 7.8114 7.9395 7.9395 9.1126 9.1126 9.8747 9.8747 10.1287 10.1287 10.3369 10.3369 10.4271 10.4271 10.5382 10.5382 10.6995 10.6995 10.9957 10.9957 11.0324 11.0324 12.0540 12.0540 12.1232 12.1232 12.3885 12.3885 12.6325 12.6325 12.7530 12.7530 12.9265 12.9265 13.0938 13.0938 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4130 PWs) bands (ev): -66.1852 -66.1852 -35.9445 -35.9445 -34.7391 -34.7391 -34.7384 -34.7384 5.9030 5.9030 7.5481 7.5481 8.5899 8.5899 9.4394 9.4394 9.6358 9.6358 10.1535 10.1535 10.2108 10.2108 10.3873 10.3873 10.6343 10.6343 10.7352 10.7352 10.8244 10.8244 11.0639 11.0639 12.0421 12.0421 12.2120 12.2120 12.4894 12.4894 12.5458 12.5458 12.8852 12.8852 13.6364 13.6364 14.0145 14.0145 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 0.8565 0.8565 0.0864 0.0864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4129 PWs) bands (ev): -66.1849 -66.1849 -35.9445 -35.9445 -34.7391 -34.7391 -34.7382 -34.7382 5.9056 5.9056 6.9024 6.9024 9.0089 9.0089 9.3734 9.3734 9.7979 9.7979 10.0843 10.0843 10.2034 10.2034 10.3839 10.3839 10.5379 10.5379 10.6805 10.6805 10.8130 10.8130 10.9363 10.9363 12.1324 12.1324 12.2045 12.2045 12.5604 12.5604 12.6386 12.6386 12.8749 12.8749 14.6254 14.6254 15.2882 15.2882 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 0.0313 0.0313 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4130 PWs) bands (ev): -66.1852 -66.1852 -35.9445 -35.9445 -34.7391 -34.7391 -34.7384 -34.7384 5.9030 5.9030 7.5481 7.5481 8.5899 8.5899 9.4394 9.4394 9.6358 9.6358 10.1535 10.1535 10.2108 10.2108 10.3873 10.3873 10.6343 10.6343 10.7352 10.7352 10.8244 10.8244 11.0639 11.0639 12.0421 12.0421 12.2120 12.2120 12.4893 12.4893 12.5458 12.5458 12.8852 12.8852 13.6364 13.6364 14.0145 14.0145 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 0.8565 0.8565 0.0863 0.0863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4136 PWs) bands (ev): -66.1861 -66.1861 -35.9446 -35.9446 -34.7392 -34.7392 -34.7385 -34.7385 6.2170 6.2170 7.6342 7.6342 8.5502 8.5502 9.1295 9.1295 9.9921 9.9921 10.1220 10.1220 10.2520 10.2520 10.4978 10.4978 10.5594 10.5594 10.7440 10.7440 11.0768 11.0768 11.1848 11.1848 11.9817 11.9817 12.1654 12.1654 12.3440 12.3440 12.3798 12.3798 12.7829 12.7829 12.9931 12.9931 13.1429 13.1429 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4142 PWs) bands (ev): -66.1870 -66.1870 -35.9447 -35.9447 -34.7393 -34.7393 -34.7384 -34.7384 6.5692 6.5692 7.2963 7.2963 8.5620 8.5620 9.0695 9.0695 10.0855 10.0855 10.2714 10.2714 10.2868 10.2868 10.3446 10.3446 10.6081 10.6081 11.0523 11.0523 11.0644 11.0644 11.2383 11.2383 11.8822 11.8822 12.1322 12.1322 12.1794 12.1794 12.4756 12.4756 12.7051 12.7051 12.7703 12.7703 12.9372 12.9372 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 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4138 PWs) bands (ev): -66.1863 -66.1863 -35.9446 -35.9446 -34.7391 -34.7391 -34.7384 -34.7384 6.3315 6.3315 7.3930 7.3930 8.3524 8.3524 9.3928 9.3928 9.7480 9.7480 10.0483 10.0483 10.3961 10.3961 10.4931 10.4931 10.5577 10.5577 10.7114 10.7114 10.8536 10.8536 11.0644 11.0644 12.0644 12.0644 12.1444 12.1444 12.3500 12.3500 12.6061 12.6061 12.8002 12.8002 13.2815 13.2815 13.7755 13.7755 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4130 PWs) bands (ev): -66.1852 -66.1852 -35.9445 -35.9445 -34.7391 -34.7391 -34.7383 -34.7383 5.9030 5.9030 7.5481 7.5481 8.5899 8.5899 9.4394 9.4394 9.6358 9.6358 10.1535 10.1535 10.2108 10.2108 10.3873 10.3873 10.6343 10.6343 10.7352 10.7352 10.8244 10.8244 11.0639 11.0639 12.0421 12.0421 12.2120 12.2120 12.4893 12.4893 12.5458 12.5458 12.8852 12.8852 13.6364 13.6364 14.0145 14.0145 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 0.8565 0.8565 0.0863 0.0863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4133 PWs) bands (ev): -66.1855 -66.1855 -35.9445 -35.9445 -34.7390 -34.7390 -34.7384 -34.7384 5.7075 5.7075 7.9680 7.9680 8.3438 8.3438 9.4189 9.4189 9.5272 9.5272 10.0713 10.0713 10.3468 10.3468 10.4203 10.4203 10.5492 10.5492 10.7281 10.7281 10.9160 10.9160 10.9844 10.9844 12.0011 12.0011 12.2640 12.2640 12.4322 12.4322 12.6240 12.6240 13.1036 13.1036 13.3541 13.3541 14.7775 14.7775 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 0.9975 0.9975 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4144 PWs) bands (ev): -66.1871 -66.1871 -35.9447 -35.9447 -34.7391 -34.7391 -34.7386 -34.7386 6.5919 6.5919 7.8114 7.8114 7.9395 7.9395 9.1126 9.1126 9.8747 9.8747 10.1287 10.1287 10.3369 10.3369 10.4271 10.4271 10.5382 10.5382 10.6995 10.6995 10.9957 10.9957 11.0324 11.0324 12.0540 12.0540 12.1232 12.1232 12.3885 12.3885 12.6325 12.6325 12.7530 12.7530 12.9265 12.9265 13.0938 13.0938 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5137 ev ! total energy = -411.04072413 Ry Harris-Foulkes estimate = -411.04072413 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.28868179 Ry hartree contribution = 115.67116317 Ry xc contribution = -108.72068548 Ry ewald contribution = -259.70187072 Ry smearing contrib. (-TS) = -0.00064931 Ry convergence has been achieved in 21 iterations Writing output data file MnAlNi2.save init_run : 1.90s CPU 1.98s WALL ( 1 calls) electrons : 86.48s CPU 87.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.69s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 71.12s CPU 72.29s WALL ( 21 calls) sum_band : 14.09s CPU 14.25s WALL ( 21 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 22 calls) v_h : 0.00s CPU 0.01s WALL ( 22 calls) v_xc : 0.06s CPU 0.06s WALL ( 22 calls) newd : 1.24s CPU 1.23s WALL ( 22 calls) mix_rho : 0.02s CPU 0.04s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.23s WALL ( 1892 calls) cegterg : 66.95s CPU 67.66s WALL ( 924 calls) Called by sum_band: sum_band:bec : 3.09s CPU 2.90s WALL ( 924 calls) addusdens : 0.49s CPU 0.49s WALL ( 21 calls) Called by *egterg: h_psi : 49.46s CPU 50.31s WALL ( 2828 calls) s_psi : 2.19s CPU 2.13s WALL ( 2828 calls) g_psi : 0.06s CPU 0.08s WALL ( 1860 calls) cdiaghg : 11.67s CPU 11.47s WALL ( 2784 calls) cegterg:over : 1.58s CPU 1.49s WALL ( 1860 calls) cegterg:upda : 1.13s CPU 1.20s WALL ( 1860 calls) cegterg:last : 0.40s CPU 0.54s WALL ( 925 calls) cdiaghg:chol : 0.66s CPU 0.70s WALL ( 2784 calls) cdiaghg:inve : 0.42s CPU 0.39s WALL ( 2784 calls) cdiaghg:para : 0.66s CPU 0.65s WALL ( 5568 calls) Called by h_psi: h_psi:vloc : 43.54s CPU 44.33s WALL ( 2828 calls) h_psi:vnl : 5.86s CPU 5.89s WALL ( 2828 calls) add_vuspsi : 2.80s CPU 2.94s WALL ( 2828 calls) General routines calbec : 4.02s CPU 3.90s WALL ( 3752 calls) fft : 0.08s CPU 0.09s WALL ( 414 calls) fftw : 50.22s CPU 51.08s WALL ( 486228 calls) Parallel routines fft_scatter : 16.56s CPU 16.75s WALL ( 486642 calls) PWSCF : 1m31.85s CPU 1m34.76s WALL This run was terminated on: 19:29:10 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=