Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 57 42 12 1743 1105 171 Max 58 43 13 1750 1115 175 Sum 2077 1531 439 62847 39957 6183 bravais-lattice index = 14 lattice parameter (alat) = 8.3608 a.u. unit-cell volume = 413.2710 (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 = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.360842 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 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 PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 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: 62847 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39957 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 288, 46) NL pseudopotentials 0.30 Mb ( 144, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1747) G-vector shells 0.00 Mb ( 461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 288, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 37.99687, renormalised to 38.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 47.1 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 9.8 secs total energy = -340.08681058 Ry Harris-Foulkes estimate = -340.44611478 Ry estimated scf accuracy < 0.49755584 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.2 total cpu time spent up to now is 15.4 secs total energy = -339.79384981 Ry Harris-Foulkes estimate = -340.58189648 Ry estimated scf accuracy < 2.62475850 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.4 total cpu time spent up to now is 21.1 secs total energy = -339.86743818 Ry Harris-Foulkes estimate = -340.73206318 Ry estimated scf accuracy < 7.15520515 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.6 total cpu time spent up to now is 25.6 secs total energy = -340.28814617 Ry Harris-Foulkes estimate = -340.30248544 Ry estimated scf accuracy < 0.11529028 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 1.5 total cpu time spent up to now is 29.5 secs total energy = -340.29812666 Ry Harris-Foulkes estimate = -340.29839593 Ry estimated scf accuracy < 0.00169943 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.47E-06, avg # of iterations = 5.2 total cpu time spent up to now is 37.2 secs total energy = -340.29960443 Ry Harris-Foulkes estimate = -340.29988414 Ry estimated scf accuracy < 0.00254372 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-06, avg # of iterations = 1.2 total cpu time spent up to now is 41.0 secs total energy = -340.29958328 Ry Harris-Foulkes estimate = -340.29966057 Ry estimated scf accuracy < 0.00057246 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 1.0 total cpu time spent up to now is 44.7 secs total energy = -340.29952212 Ry Harris-Foulkes estimate = -340.29960307 Ry estimated scf accuracy < 0.00050384 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 1.1 total cpu time spent up to now is 48.5 secs total energy = -340.29956530 Ry Harris-Foulkes estimate = -340.29956561 Ry estimated scf accuracy < 0.00000144 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 5.0 total cpu time spent up to now is 56.3 secs total energy = -340.29957641 Ry Harris-Foulkes estimate = -340.29958277 Ry estimated scf accuracy < 0.00002148 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 3.9 total cpu time spent up to now is 62.7 secs total energy = -340.29957782 Ry Harris-Foulkes estimate = -340.29957826 Ry estimated scf accuracy < 0.00000139 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 1.0 total cpu time spent up to now is 66.4 secs total energy = -340.29957780 Ry Harris-Foulkes estimate = -340.29957791 Ry estimated scf accuracy < 0.00000034 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 71.6 secs total energy = -340.29957788 Ry Harris-Foulkes estimate = -340.29957788 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 3.4 total cpu time spent up to now is 76.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5029 PWs) bands (ev): -64.3121 -64.3121 -34.0753 -34.0753 -32.8708 -32.8708 -32.8708 -32.8708 4.4459 4.4459 8.8490 8.8490 8.8490 8.8490 9.0844 9.0844 9.0844 9.0844 9.4101 9.4101 11.5922 11.5922 11.5922 11.5922 11.9971 11.9971 13.3800 13.3800 13.4169 13.4169 13.4169 13.4169 13.4522 13.4522 13.4522 13.4522 14.4769 14.4769 14.4769 14.4769 17.8854 17.8854 18.6823 18.6823 19.0385 19.0385 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4984 PWs) bands (ev): -64.3073 -64.3073 -34.0753 -34.0753 -32.8708 -32.8708 -32.8707 -32.8707 4.7172 4.7172 8.8158 8.8158 8.8989 8.8989 9.1795 9.1795 9.2430 9.2430 9.5041 9.5041 11.5223 11.5223 11.5683 11.5683 11.9037 11.9037 12.6856 12.6856 12.8027 12.8027 12.8031 12.8031 13.9076 13.9076 13.9125 13.9125 14.4359 14.4359 14.4633 14.4633 17.3583 17.3583 17.9252 17.9252 18.9824 18.9824 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4982 PWs) bands (ev): -64.3066 -64.3066 -34.0752 -34.0752 -32.8711 -32.8711 -32.8706 -32.8706 5.4901 5.4901 8.6981 8.6981 9.0924 9.0924 9.4254 9.4254 9.5967 9.5967 9.8299 9.8299 11.1455 11.1455 11.3080 11.3080 11.4011 11.4011 11.7165 11.7165 12.1409 12.1409 12.1509 12.1509 14.0687 14.0687 14.0806 14.0806 14.4259 14.4259 14.4647 14.4647 15.6587 15.6587 17.9528 17.9528 18.9030 18.9030 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 0.0058 0.0058 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5012 PWs) bands (ev): -64.3093 -64.3093 -34.0752 -34.0752 -32.8714 -32.8714 -32.8706 -32.8706 6.5832 6.5832 8.1539 8.1539 9.3289 9.3289 9.8362 9.8362 9.9494 9.9494 10.0585 10.0585 10.5241 10.5241 10.9397 10.9397 11.0343 11.0343 11.1285 11.1285 11.6575 11.6575 11.7246 11.7246 14.0255 14.0255 14.0533 14.0533 14.4668 14.4668 14.4756 14.4756 14.8352 14.8352 17.8635 17.8635 18.8391 18.8391 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 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4984 PWs) bands (ev): -64.3073 -64.3073 -34.0753 -34.0753 -32.8708 -32.8708 -32.8707 -32.8707 4.7172 4.7172 8.8158 8.8158 8.8989 8.8989 9.1795 9.1795 9.2430 9.2430 9.5041 9.5041 11.5223 11.5223 11.5683 11.5683 11.9037 11.9037 12.6856 12.6856 12.8027 12.8027 12.8031 12.8031 13.9076 13.9076 13.9125 13.9125 14.4359 14.4359 14.4633 14.4633 17.3583 17.3583 17.9252 17.9252 18.9824 18.9824 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4957 PWs) bands (ev): -64.3047 -64.3047 -34.0752 -34.0752 -32.8707 -32.8707 -32.8707 -32.8707 4.8051 4.8051 8.6482 8.6482 9.0477 9.0477 9.2017 9.2017 9.3095 9.3095 9.5453 9.5453 11.4496 11.4496 11.5237 11.5237 11.7848 11.7848 12.4189 12.4189 13.1090 13.1090 13.2375 13.2375 13.3926 13.3926 13.9855 13.9855 14.3507 14.3507 14.5024 14.5024 17.5332 17.5332 17.8315 17.8315 18.1259 18.1259 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 0.5950 0.5950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4959 PWs) bands (ev): -64.3044 -64.3044 -34.0752 -34.0752 -32.8709 -32.8709 -32.8706 -32.8706 5.4027 5.4027 8.5013 8.5013 9.2353 9.2353 9.4055 9.4055 9.5695 9.5695 9.8216 9.8216 10.8352 10.8352 11.3636 11.3636 11.5652 11.5652 12.1586 12.1586 12.3630 12.3630 12.6389 12.6389 13.7173 13.7173 14.1521 14.1521 14.2637 14.2637 14.4754 14.4754 16.1709 16.1709 17.0403 17.0403 17.4862 17.4862 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 0.9989 0.9989 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4996 PWs) bands (ev): -64.3077 -64.3077 -34.0752 -34.0752 -32.8713 -32.8713 -32.8706 -32.8706 6.3865 6.3865 8.3297 8.3297 9.3114 9.3114 9.6530 9.6530 9.8651 9.8651 10.0629 10.0629 10.4015 10.4015 11.0048 11.0048 11.2851 11.2851 11.4746 11.4746 11.7796 11.7796 12.1319 12.1319 13.9124 13.9124 14.1033 14.1033 14.3290 14.3290 14.4235 14.4235 14.9645 14.9645 16.7752 16.7752 17.2410 17.2410 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 0.8786 0.8786 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5005 PWs) bands (ev): -64.3085 -64.3085 -34.0752 -34.0752 -32.8714 -32.8714 -32.8706 -32.8706 6.9866 6.9866 8.0419 8.0419 9.2634 9.2634 9.7011 9.7011 9.9027 9.9027 10.1857 10.1857 10.4651 10.4651 10.8488 10.8488 11.0866 11.0866 11.2871 11.2871 11.6396 11.6396 11.8448 11.8448 13.9359 13.9359 14.0515 14.0515 14.3352 14.3352 14.4705 14.4705 14.7386 14.7386 16.6635 16.6635 17.4235 17.4235 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 0.8215 0.8215 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4994 PWs) bands (ev): -64.3075 -64.3075 -34.0752 -34.0752 -32.8712 -32.8712 -32.8706 -32.8706 6.0298 6.0298 8.5573 8.5573 9.2564 9.2564 9.5415 9.5415 9.7849 9.7849 10.0449 10.0449 10.5305 10.5305 11.0636 11.0636 11.1581 11.1581 11.5524 11.5524 11.9373 11.9373 12.3795 12.3795 13.7616 13.7616 14.2049 14.2049 14.3149 14.3149 14.5136 14.5136 15.3216 15.3216 16.7220 16.7220 17.9747 17.9747 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 0.9534 0.9534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4978 PWs) bands (ev): -64.3063 -64.3063 -34.0752 -34.0752 -32.8709 -32.8709 -32.8707 -32.8707 5.1527 5.1527 8.6922 8.6922 9.0388 9.0388 9.3440 9.3440 9.4483 9.4483 9.7117 9.7117 11.3299 11.3299 11.4465 11.4465 11.4928 11.4928 12.0809 12.0809 12.2933 12.2933 12.9104 12.9104 13.5904 13.5904 14.2653 14.2653 14.3690 14.3690 14.4488 14.4488 16.6722 16.6722 17.2502 17.2502 18.1125 18.1125 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 0.9987 0.9987 0.2773 0.2773 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4982 PWs) bands (ev): -64.3066 -64.3066 -34.0752 -34.0752 -32.8711 -32.8711 -32.8706 -32.8706 5.4901 5.4901 8.6981 8.6981 9.0924 9.0924 9.4254 9.4254 9.5967 9.5967 9.8299 9.8299 11.1455 11.1455 11.3080 11.3080 11.4011 11.4011 11.7165 11.7165 12.1409 12.1409 12.1509 12.1509 14.0687 14.0687 14.0805 14.0805 14.4259 14.4259 14.4647 14.4647 15.6587 15.6587 17.9528 17.9528 18.9030 18.9030 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 0.0058 0.0058 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4959 PWs) bands (ev): -64.3044 -64.3044 -34.0752 -34.0752 -32.8709 -32.8709 -32.8706 -32.8706 5.4027 5.4027 8.5013 8.5013 9.2353 9.2353 9.4055 9.4055 9.5695 9.5695 9.8216 9.8216 10.8352 10.8352 11.3636 11.3636 11.5652 11.5652 12.1586 12.1586 12.3630 12.3630 12.6389 12.6389 13.7173 13.7173 14.1521 14.1521 14.2637 14.2637 14.4754 14.4754 16.1709 16.1709 17.0403 17.0403 17.4862 17.4862 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 0.9989 0.9989 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4981 PWs) bands (ev): -64.3065 -64.3065 -34.0752 -34.0752 -32.8711 -32.8711 -32.8707 -32.8707 5.7943 5.7943 8.1894 8.1894 9.4597 9.4597 9.5113 9.5113 9.6865 9.6865 10.0520 10.0520 10.2881 10.2881 11.2795 11.2795 11.5920 11.5920 12.3782 12.3782 12.6663 12.6663 12.9901 12.9901 13.3437 13.3437 13.9526 13.9526 14.0073 14.0073 14.4600 14.4600 15.6875 15.6875 16.1198 16.1198 16.5442 16.5442 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 5013 PWs) bands (ev): -64.3093 -64.3093 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 6.5675 6.5675 8.0602 8.0602 9.3021 9.3021 9.6424 9.6424 9.7879 9.7879 10.1867 10.1867 10.4182 10.4182 11.0339 11.0339 11.4677 11.4677 12.0029 12.0029 12.2497 12.2497 12.6397 12.6397 13.6801 13.6801 13.9439 13.9439 14.0147 14.0147 14.3844 14.3844 14.9207 14.9207 15.2940 15.2940 15.7427 15.7427 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 0.1101 0.1101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4998 PWs) bands (ev): -64.3078 -64.3078 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 7.2996 7.2996 8.1379 8.1379 8.8794 8.8794 9.4996 9.4996 9.9094 9.9094 10.3453 10.3453 10.5669 10.5669 10.9323 10.9323 11.4161 11.4161 11.6085 11.6085 11.8050 11.8050 12.0447 12.0447 13.8094 13.8094 13.9206 13.9206 14.2130 14.2130 14.4504 14.4504 14.6139 14.6139 15.1179 15.1179 15.7693 15.7693 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4984 PWs) bands (ev): -64.3065 -64.3065 -34.0751 -34.0751 -32.8712 -32.8712 -32.8707 -32.8707 6.8375 6.8375 8.5945 8.5945 9.0000 9.0000 9.4709 9.4709 9.7605 9.7605 10.2456 10.2456 10.5023 10.5023 10.8816 10.8816 11.1561 11.1561 11.4104 11.4104 11.7967 11.7967 12.3698 12.3698 13.7013 13.7013 14.1223 14.1223 14.1739 14.1739 14.5724 14.5724 15.0121 15.0121 15.2362 15.2362 16.6513 16.6513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4994 PWs) bands (ev): -64.3075 -64.3075 -34.0752 -34.0752 -32.8712 -32.8712 -32.8706 -32.8706 6.0298 6.0298 8.5573 8.5573 9.2564 9.2564 9.5415 9.5415 9.7849 9.7849 10.0449 10.0449 10.5305 10.5305 11.0636 11.0636 11.1581 11.1581 11.5524 11.5524 11.9373 11.9373 12.3795 12.3795 13.7616 13.7616 14.2049 14.2049 14.3149 14.3149 14.5136 14.5136 15.3216 15.3216 16.7220 16.7220 17.9747 17.9747 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 0.9534 0.9534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5012 PWs) bands (ev): -64.3093 -64.3093 -34.0752 -34.0752 -32.8714 -32.8714 -32.8706 -32.8706 6.5832 6.5832 8.1539 8.1539 9.3289 9.3289 9.8362 9.8362 9.9494 9.9494 10.0585 10.0585 10.5241 10.5241 10.9397 10.9397 11.0343 11.0343 11.1285 11.1285 11.6575 11.6575 11.7246 11.7246 14.0255 14.0255 14.0533 14.0533 14.4668 14.4668 14.4756 14.4756 14.8352 14.8352 17.8635 17.8635 18.8391 18.8391 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 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4996 PWs) bands (ev): -64.3077 -64.3077 -34.0752 -34.0752 -32.8713 -32.8713 -32.8706 -32.8706 6.3865 6.3865 8.3297 8.3297 9.3114 9.3114 9.6530 9.6530 9.8651 9.8651 10.0629 10.0629 10.4015 10.4015 11.0048 11.0048 11.2851 11.2851 11.4746 11.4746 11.7796 11.7796 12.1319 12.1319 13.9124 13.9124 14.1033 14.1033 14.3290 14.3290 14.4235 14.4235 14.9645 14.9645 16.7752 16.7752 17.2410 17.2410 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 0.8786 0.8786 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5013 PWs) bands (ev): -64.3093 -64.3093 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 6.5675 6.5675 8.0602 8.0602 9.3021 9.3021 9.6424 9.6424 9.7879 9.7879 10.1867 10.1867 10.4182 10.4182 11.0339 11.0339 11.4677 11.4677 12.0029 12.0029 12.2497 12.2497 12.6397 12.6397 13.6801 13.6801 13.9439 13.9439 14.0147 14.0147 14.3844 14.3844 14.9207 14.9207 15.2940 15.2940 15.7427 15.7427 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 0.1101 0.1101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4980 PWs) bands (ev): -64.3061 -64.3061 -34.0751 -34.0751 -32.8713 -32.8713 -32.8707 -32.8707 7.0462 7.0462 7.7740 7.7740 9.1191 9.1191 9.7270 9.7270 9.7272 9.7272 10.4272 10.4272 10.5772 10.5772 10.9352 10.9352 11.2948 11.2948 12.4561 12.4561 12.7231 12.7231 13.1829 13.1829 13.3235 13.3235 13.6544 13.6544 13.7861 13.7861 14.1605 14.1605 14.6146 14.6146 14.7954 14.7954 14.9490 14.9490 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 ( 4976 PWs) bands (ev): -64.3057 -64.3057 -34.0751 -34.0751 -32.8712 -32.8712 -32.8707 -32.8707 7.4746 7.4746 7.7544 7.7544 8.9266 8.9266 9.5237 9.5237 9.8409 9.8409 10.5643 10.5643 10.6687 10.6687 10.9400 10.9400 11.3257 11.3257 12.0786 12.0786 12.3392 12.3392 12.5482 12.5482 13.6445 13.6445 13.8291 13.8291 14.0593 14.0593 14.2708 14.2708 14.5463 14.5463 14.6099 14.6099 14.7037 14.7037 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4998 PWs) bands (ev): -64.3078 -64.3078 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 7.2996 7.2996 8.1379 8.1379 8.8794 8.8794 9.4996 9.4996 9.9094 9.9094 10.3453 10.3453 10.5669 10.5669 10.9323 10.9323 11.4161 11.4161 11.6085 11.6085 11.8050 11.8050 12.0447 12.0447 13.8094 13.8094 13.9206 13.9206 14.2130 14.2130 14.4504 14.4504 14.6139 14.6139 15.1179 15.1179 15.7693 15.7693 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5005 PWs) bands (ev): -64.3085 -64.3085 -34.0752 -34.0752 -32.8714 -32.8714 -32.8706 -32.8706 6.9866 6.9866 8.0419 8.0419 9.2634 9.2634 9.7011 9.7011 9.9027 9.9027 10.1857 10.1857 10.4651 10.4651 10.8488 10.8488 11.0866 11.0866 11.2871 11.2871 11.6396 11.6396 11.8448 11.8448 13.9359 13.9359 14.0515 14.0515 14.3352 14.3352 14.4705 14.4705 14.7386 14.7386 16.6635 16.6635 17.4235 17.4235 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 0.8215 0.8215 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4959 PWs) bands (ev): -64.3044 -64.3044 -34.0752 -34.0752 -32.8709 -32.8709 -32.8706 -32.8706 5.4027 5.4027 8.5013 8.5013 9.2353 9.2353 9.4055 9.4055 9.5695 9.5695 9.8216 9.8216 10.8352 10.8352 11.3636 11.3636 11.5652 11.5652 12.1586 12.1586 12.3630 12.3630 12.6389 12.6389 13.7173 13.7173 14.1521 14.1521 14.2637 14.2637 14.4754 14.4754 16.1709 16.1709 17.0403 17.0403 17.4862 17.4862 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 0.9989 0.9989 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4978 PWs) bands (ev): -64.3063 -64.3063 -34.0752 -34.0752 -32.8709 -32.8709 -32.8707 -32.8707 5.1527 5.1527 8.6922 8.6922 9.0388 9.0388 9.3440 9.3440 9.4483 9.4483 9.7117 9.7117 11.3299 11.3299 11.4465 11.4465 11.4928 11.4928 12.0809 12.0809 12.2933 12.2933 12.9104 12.9104 13.5904 13.5904 14.2653 14.2653 14.3690 14.3690 14.4488 14.4488 16.6722 16.6722 17.2502 17.2502 18.1125 18.1125 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 0.9987 0.9987 0.2773 0.2773 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5003 PWs) bands (ev): -64.3084 -64.3084 -34.0752 -34.0752 -32.8712 -32.8712 -32.8707 -32.8707 6.0968 6.0968 8.3556 8.3556 9.4164 9.4164 9.5253 9.5253 9.7890 9.7890 10.0472 10.0472 10.3515 10.3515 11.1119 11.1119 11.4072 11.4072 11.6921 11.6921 12.1692 12.1692 12.6575 12.6575 13.5978 13.5978 14.0842 14.0842 14.3106 14.3106 14.4209 14.4209 15.6516 15.6516 15.8259 15.8259 16.3312 16.3312 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 0.9656 0.9656 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5002 PWs) bands (ev): -64.3082 -64.3082 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 6.9999 6.9999 8.2795 8.2795 9.0140 9.0140 9.5104 9.5104 9.9886 9.9886 10.1858 10.1858 10.5314 10.5314 10.9068 10.9068 11.2051 11.2051 11.4986 11.4986 11.8096 11.8096 12.2172 12.2172 13.7766 13.7766 14.0253 14.0253 14.2668 14.2668 14.4214 14.4214 14.7660 14.7660 15.6046 15.6046 15.8279 15.8279 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 0.9986 0.9986 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4996 PWs) bands (ev): -64.3077 -64.3077 -34.0752 -34.0752 -32.8713 -32.8713 -32.8706 -32.8706 6.3865 6.3865 8.3297 8.3297 9.3114 9.3114 9.6530 9.6530 9.8651 9.8651 10.0629 10.0629 10.4015 10.4015 11.0048 11.0048 11.2851 11.2851 11.4746 11.4746 11.7796 11.7796 12.1319 12.1319 13.9124 13.9124 14.1033 14.1033 14.3290 14.3290 14.4235 14.4235 14.9645 14.9645 16.7752 16.7752 17.2410 17.2410 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 0.8786 0.8786 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4994 PWs) bands (ev): -64.3075 -64.3075 -34.0752 -34.0752 -32.8712 -32.8712 -32.8706 -32.8706 6.0298 6.0298 8.5573 8.5573 9.2564 9.2564 9.5415 9.5415 9.7849 9.7849 10.0449 10.0449 10.5305 10.5305 11.0636 11.0636 11.1581 11.1581 11.5524 11.5524 11.9373 11.9373 12.3795 12.3795 13.7616 13.7616 14.2049 14.2049 14.3149 14.3149 14.5136 14.5136 15.3216 15.3216 16.7220 16.7220 17.9747 17.9747 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 0.9534 0.9534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5003 PWs) bands (ev): -64.3084 -64.3084 -34.0752 -34.0752 -32.8712 -32.8712 -32.8707 -32.8707 6.0968 6.0968 8.3556 8.3556 9.4164 9.4164 9.5253 9.5253 9.7890 9.7890 10.0472 10.0472 10.3515 10.3515 11.1119 11.1119 11.4072 11.4072 11.6921 11.6921 12.1692 12.1692 12.6575 12.6575 13.5978 13.5978 14.0842 14.0842 14.3106 14.3106 14.4209 14.4209 15.6516 15.6516 15.8259 15.8259 16.3312 16.3312 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 0.9656 0.9656 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5013 PWs) bands (ev): -64.3093 -64.3093 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 6.5675 6.5675 8.0602 8.0602 9.3021 9.3021 9.6424 9.6424 9.7879 9.7879 10.1867 10.1867 10.4182 10.4182 11.0339 11.0339 11.4677 11.4677 12.0029 12.0029 12.2497 12.2497 12.6397 12.6397 13.6801 13.6801 13.9439 13.9439 14.0147 14.0147 14.3844 14.3844 14.9207 14.9207 15.2940 15.2940 15.7427 15.7427 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 0.1101 0.1101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4998 PWs) bands (ev): -64.3078 -64.3078 -34.0752 -34.0752 -32.8712 -32.8712 -32.8709 -32.8709 7.2403 7.2403 8.0045 8.0045 8.9287 8.9287 9.4852 9.4852 9.9191 9.9191 10.4153 10.4153 10.7069 10.7069 10.9924 10.9924 11.3689 11.3689 11.6203 11.6203 12.1646 12.1646 12.5896 12.5896 13.6542 13.6542 13.9242 13.9242 14.1501 14.1501 14.2877 14.2877 14.5590 14.5590 14.7934 14.7934 14.9489 14.9489 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 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5013 PWs) bands (ev): -64.3092 -64.3092 -34.0752 -34.0752 -32.8713 -32.8713 -32.8709 -32.8709 7.4835 7.4835 8.3310 8.3310 8.5835 8.5835 9.3066 9.3066 10.1067 10.1067 10.3859 10.3859 10.7089 10.7089 10.9215 10.9215 11.3185 11.3185 11.6439 11.6439 11.8965 11.8965 12.1282 12.1282 13.7147 13.7147 13.9821 13.9821 14.1559 14.1559 14.4606 14.4606 14.4967 14.4967 14.8472 14.8472 14.9310 14.9310 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5002 PWs) bands (ev): -64.3082 -64.3082 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 6.9998 6.9998 8.2795 8.2795 9.0140 9.0140 9.5104 9.5104 9.9886 9.9886 10.1858 10.1858 10.5314 10.5314 10.9068 10.9068 11.2051 11.2051 11.4986 11.4986 11.8096 11.8096 12.2172 12.2172 13.7766 13.7766 14.0253 14.0253 14.2668 14.2668 14.4214 14.4214 14.7660 14.7660 15.6046 15.6046 15.8279 15.8279 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 0.9986 0.9986 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5005 PWs) bands (ev): -64.3085 -64.3085 -34.0752 -34.0752 -32.8714 -32.8714 -32.8706 -32.8706 6.9866 6.9866 8.0419 8.0419 9.2634 9.2634 9.7011 9.7011 9.9027 9.9027 10.1857 10.1857 10.4651 10.4651 10.8488 10.8488 11.0866 11.0866 11.2871 11.2871 11.6396 11.6396 11.8448 11.8448 13.9359 13.9359 14.0515 14.0515 14.3352 14.3352 14.4705 14.4705 14.7386 14.7386 16.6635 16.6635 17.4235 17.4235 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 0.8215 0.8215 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5002 PWs) bands (ev): -64.3082 -64.3082 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 6.9998 6.9998 8.2795 8.2795 9.0140 9.0140 9.5104 9.5104 9.9886 9.9886 10.1858 10.1858 10.5314 10.5314 10.9068 10.9068 11.2051 11.2051 11.4986 11.4986 11.8096 11.8096 12.2172 12.2172 13.7766 13.7766 14.0253 14.0253 14.2668 14.2668 14.4214 14.4214 14.7660 14.7660 15.6046 15.6046 15.8279 15.8279 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 0.9986 0.9986 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4998 PWs) bands (ev): -64.3078 -64.3078 -34.0752 -34.0752 -32.8712 -32.8712 -32.8709 -32.8709 7.2403 7.2403 8.0045 8.0045 8.9287 8.9287 9.4852 9.4852 9.9191 9.9191 10.4153 10.4153 10.7069 10.7069 10.9924 10.9924 11.3689 11.3689 11.6203 11.6203 12.1646 12.1646 12.5896 12.5896 13.6542 13.6542 13.9242 13.9242 14.1501 14.1501 14.2877 14.2877 14.5590 14.5590 14.7934 14.7934 14.9489 14.9489 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 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4976 PWs) bands (ev): -64.3057 -64.3057 -34.0751 -34.0751 -32.8712 -32.8712 -32.8707 -32.8707 7.4746 7.4746 7.7544 7.7544 8.9266 8.9266 9.5237 9.5237 9.8409 9.8409 10.5643 10.5643 10.6687 10.6687 10.9400 10.9400 11.3257 11.3257 12.0786 12.0786 12.3392 12.3392 12.5482 12.5482 13.6445 13.6445 13.8291 13.8291 14.0593 14.0593 14.2708 14.2708 14.5463 14.5463 14.6099 14.6099 14.7037 14.7037 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4998 PWs) bands (ev): -64.3078 -64.3078 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 7.2996 7.2996 8.1379 8.1379 8.8794 8.8794 9.4996 9.4996 9.9094 9.9094 10.3453 10.3453 10.5669 10.5669 10.9323 10.9323 11.4161 11.4161 11.6085 11.6085 11.8050 11.8050 12.0447 12.0447 13.8094 13.8094 13.9206 13.9206 14.2130 14.2130 14.4504 14.4504 14.6139 14.6139 15.1179 15.1179 15.7693 15.7693 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5002 PWs) bands (ev): -64.3082 -64.3082 -34.0752 -34.0752 -32.8713 -32.8713 -32.8708 -32.8708 6.9998 6.9998 8.2795 8.2795 9.0140 9.0140 9.5104 9.5104 9.9886 9.9886 10.1858 10.1858 10.5314 10.5314 10.9068 10.9068 11.2051 11.2051 11.4986 11.4986 11.8096 11.8096 12.2172 12.2172 13.7766 13.7766 14.0253 14.0253 14.2668 14.2668 14.4214 14.4214 14.7660 14.7660 15.6046 15.6046 15.8279 15.8279 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 0.9986 0.9986 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4984 PWs) bands (ev): -64.3065 -64.3065 -34.0751 -34.0751 -32.8712 -32.8712 -32.8707 -32.8707 6.8375 6.8375 8.5945 8.5945 9.0000 9.0000 9.4709 9.4709 9.7605 9.7605 10.2456 10.2456 10.5023 10.5023 10.8816 10.8816 11.1561 11.1561 11.4104 11.4104 11.7967 11.7967 12.3698 12.3698 13.7013 13.7013 14.1223 14.1223 14.1739 14.1739 14.5724 14.5724 15.0121 15.0121 15.2362 15.2362 16.6513 16.6513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5013 PWs) bands (ev): -64.3092 -64.3092 -34.0752 -34.0752 -32.8713 -32.8713 -32.8709 -32.8709 7.4835 7.4835 8.3310 8.3310 8.5835 8.5835 9.3066 9.3066 10.1067 10.1067 10.3859 10.3859 10.7089 10.7089 10.9215 10.9215 11.3185 11.3185 11.6439 11.6439 11.8965 11.8965 12.1282 12.1282 13.7147 13.7147 13.9821 13.9821 14.1559 14.1559 14.4606 14.4606 14.4967 14.4967 14.8472 14.8472 14.9310 14.9310 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.3560 ev ! total energy = -340.29957787 Ry Harris-Foulkes estimate = -340.29957788 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.57294553 Ry hartree contribution = 83.72577516 Ry xc contribution = -72.60543582 Ry ewald contribution = -243.84665023 Ry smearing contrib. (-TS) = -0.00032145 Ry convergence has been achieved in 14 iterations Writing output data file MnAlPt2.save init_run : 1.98s CPU 2.06s WALL ( 1 calls) electrons : 71.37s CPU 72.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.76s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 60.00s CPU 60.94s WALL ( 14 calls) sum_band : 10.20s CPU 10.29s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.07s WALL ( 15 calls) newd : 1.06s CPU 1.10s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 1276 calls) cegterg : 56.71s CPU 57.30s WALL ( 616 calls) Called by sum_band: sum_band:bec : 1.95s CPU 1.94s WALL ( 616 calls) addusdens : 0.60s CPU 0.61s WALL ( 14 calls) Called by *egterg: h_psi : 40.44s CPU 40.84s WALL ( 2361 calls) s_psi : 1.72s CPU 1.81s WALL ( 2361 calls) g_psi : 0.07s CPU 0.08s WALL ( 1701 calls) cdiaghg : 10.88s CPU 10.96s WALL ( 2317 calls) cegterg:over : 1.60s CPU 1.65s WALL ( 1701 calls) cegterg:upda : 1.33s CPU 1.33s WALL ( 1701 calls) cegterg:last : 0.56s CPU 0.59s WALL ( 667 calls) cdiaghg:chol : 0.60s CPU 0.66s WALL ( 2317 calls) cdiaghg:inve : 0.43s CPU 0.38s WALL ( 2317 calls) cdiaghg:para : 0.64s CPU 0.63s WALL ( 4634 calls) Called by h_psi: h_psi:vloc : 35.55s CPU 36.05s WALL ( 2361 calls) h_psi:vnl : 4.77s CPU 4.68s WALL ( 2361 calls) add_vuspsi : 2.52s CPU 2.42s WALL ( 2361 calls) General routines calbec : 2.86s CPU 2.90s WALL ( 2977 calls) fft : 0.16s CPU 0.14s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 39.35s CPU 39.80s WALL ( 372632 calls) interpolate : 0.06s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 14.32s CPU 14.48s WALL ( 373197 calls) PWSCF : 1m17.11s CPU 1m19.73s WALL This run was terminated on: 19:31:54 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=