Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:12:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 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 75 75 21 2621 2621 381 Max 76 76 22 2627 2627 385 Sum 2725 2725 757 94473 94473 13803 bravais-lattice index = 14 lattice parameter (alat) = 11.1387 a.u. unit-cell volume = 977.2237 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 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)= 11.138747 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Co 17.00 58.93320 Co( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 94473 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 666, 108) NL pseudopotentials 1.04 Mb ( 333, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2625) G-vector shells 0.00 Mb ( 580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.39 Mb ( 666, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.67 Mb ( 204, 2, 108) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 89.99375, renormalised to 90.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 15.6 secs total energy = -1232.34309942 Ry Harris-Foulkes estimate = -1248.20950891 Ry estimated scf accuracy < 18.58215059 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 31.7 secs total energy = -1244.21043199 Ry Harris-Foulkes estimate = -1308.82289005 Ry estimated scf accuracy < 243.68522764 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 42.5 secs total energy = -1254.91025327 Ry Harris-Foulkes estimate = -1248.70161165 Ry estimated scf accuracy < 116.56768468 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 49.4 secs total energy = -1243.71417891 Ry Harris-Foulkes estimate = -1254.99806846 Ry estimated scf accuracy < 129.77578419 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 57.5 secs total energy = -1218.12434374 Ry Harris-Foulkes estimate = -1244.20142151 Ry estimated scf accuracy < 87.58718459 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 74.1 secs total energy = -1257.22005632 Ry Harris-Foulkes estimate = -1267.06746228 Ry estimated scf accuracy < 98.68314123 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 81.4 secs total energy = -1255.37830088 Ry Harris-Foulkes estimate = -1257.93219083 Ry estimated scf accuracy < 62.52758304 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 88.2 secs total energy = -1255.29942147 Ry Harris-Foulkes estimate = -1255.49797468 Ry estimated scf accuracy < 51.77854658 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 94.9 secs total energy = -1251.60060613 Ry Harris-Foulkes estimate = -1255.32517015 Ry estimated scf accuracy < 51.17321810 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 101.6 secs total energy = -1237.88960165 Ry Harris-Foulkes estimate = -1251.81713929 Ry estimated scf accuracy < 37.45592038 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 119.5 secs total energy = -1249.63966444 Ry Harris-Foulkes estimate = -1258.04647754 Ry estimated scf accuracy < 117.95750507 Ry iteration # 12 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 126.4 secs total energy = -1239.56632758 Ry Harris-Foulkes estimate = -1249.73484769 Ry estimated scf accuracy < 101.61970833 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 140.2 secs total energy = -1249.66039895 Ry Harris-Foulkes estimate = -1247.51596040 Ry estimated scf accuracy < 13.91912770 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 147.0 secs total energy = -1249.81314193 Ry Harris-Foulkes estimate = -1249.86521736 Ry estimated scf accuracy < 22.13187217 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 153.7 secs total energy = -1248.83426691 Ry Harris-Foulkes estimate = -1249.83209750 Ry estimated scf accuracy < 22.14112675 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 160.4 secs total energy = -1248.45973698 Ry Harris-Foulkes estimate = -1248.85417018 Ry estimated scf accuracy < 19.68619382 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 167.2 secs total energy = -1248.60269911 Ry Harris-Foulkes estimate = -1248.46694476 Ry estimated scf accuracy < 18.35449821 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 173.9 secs total energy = -1247.29367229 Ry Harris-Foulkes estimate = -1248.60427024 Ry estimated scf accuracy < 18.84445524 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 180.6 secs total energy = -1247.74539839 Ry Harris-Foulkes estimate = -1247.36740509 Ry estimated scf accuracy < 14.55587772 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 187.2 secs total energy = -1247.95402134 Ry Harris-Foulkes estimate = -1247.75965136 Ry estimated scf accuracy < 15.88247890 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 193.9 secs total energy = -1239.06157004 Ry Harris-Foulkes estimate = -1247.95767073 Ry estimated scf accuracy < 16.57839905 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 208.4 secs total energy = -1243.27148360 Ry Harris-Foulkes estimate = -1267.98943035 Ry estimated scf accuracy < 141.20716173 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 218.3 secs total energy = -1239.17119797 Ry Harris-Foulkes estimate = -1244.71914068 Ry estimated scf accuracy < 56.97867846 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 231.5 secs total energy = -1246.97509956 Ry Harris-Foulkes estimate = -1248.06091094 Ry estimated scf accuracy < 14.75448063 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 238.7 secs total energy = -1247.47357683 Ry Harris-Foulkes estimate = -1247.03998753 Ry estimated scf accuracy < 10.74087429 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 245.4 secs total energy = -1246.94594180 Ry Harris-Foulkes estimate = -1247.49072166 Ry estimated scf accuracy < 12.36275057 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 252.1 secs total energy = -1249.66418478 Ry Harris-Foulkes estimate = -1246.96654529 Ry estimated scf accuracy < 10.40462220 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 260.1 secs total energy = -1251.17734523 Ry Harris-Foulkes estimate = -1250.51845471 Ry estimated scf accuracy < 25.31331713 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 266.8 secs total energy = -1249.51501842 Ry Harris-Foulkes estimate = -1251.20859655 Ry estimated scf accuracy < 27.73955024 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 273.6 secs total energy = -1249.30447375 Ry Harris-Foulkes estimate = -1249.56977010 Ry estimated scf accuracy < 22.95803115 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 280.3 secs total energy = -1251.21691050 Ry Harris-Foulkes estimate = -1249.31205471 Ry estimated scf accuracy < 21.84733406 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.4 total cpu time spent up to now is 287.1 secs total energy = -1244.48126174 Ry Harris-Foulkes estimate = -1251.48406079 Ry estimated scf accuracy < 30.77823989 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 294.9 secs total energy = -1245.79058997 Ry Harris-Foulkes estimate = -1245.96126444 Ry estimated scf accuracy < 0.74650329 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 6.9 total cpu time spent up to now is 311.1 secs total energy = -1242.01583352 Ry Harris-Foulkes estimate = -1247.67335479 Ry estimated scf accuracy < 89.13342987 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 5.8 total cpu time spent up to now is 325.8 secs total energy = -1246.13847769 Ry Harris-Foulkes estimate = -1246.76231900 Ry estimated scf accuracy < 10.11539025 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 333.0 secs total energy = -1245.99514287 Ry Harris-Foulkes estimate = -1246.20081862 Ry estimated scf accuracy < 5.49834889 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 339.7 secs total energy = -1246.13647284 Ry Harris-Foulkes estimate = -1246.04182032 Ry estimated scf accuracy < 1.56575503 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 346.3 secs total energy = -1246.01428072 Ry Harris-Foulkes estimate = -1246.18063192 Ry estimated scf accuracy < 4.74260896 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 353.0 secs total energy = -1246.02609568 Ry Harris-Foulkes estimate = -1246.04637319 Ry estimated scf accuracy < 1.49221074 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 359.6 secs total energy = -1245.89922446 Ry Harris-Foulkes estimate = -1246.03155951 Ry estimated scf accuracy < 0.76508179 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 2.4 total cpu time spent up to now is 366.9 secs total energy = -1244.88705455 Ry Harris-Foulkes estimate = -1246.40894021 Ry estimated scf accuracy < 38.00244742 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 2.6 total cpu time spent up to now is 375.0 secs total energy = -1245.99126073 Ry Harris-Foulkes estimate = -1246.15686423 Ry estimated scf accuracy < 4.27597678 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 381.7 secs total energy = -1246.03512645 Ry Harris-Foulkes estimate = -1246.03018365 Ry estimated scf accuracy < 0.89440039 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 388.4 secs total energy = -1246.04915305 Ry Harris-Foulkes estimate = -1246.03627929 Ry estimated scf accuracy < 1.12111320 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 395.1 secs total energy = -1246.04995459 Ry Harris-Foulkes estimate = -1246.05082079 Ry estimated scf accuracy < 1.64343821 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 401.7 secs total energy = -1246.04597211 Ry Harris-Foulkes estimate = -1246.05012355 Ry estimated scf accuracy < 1.61329280 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 408.4 secs total energy = -1246.02491972 Ry Harris-Foulkes estimate = -1246.04621371 Ry estimated scf accuracy < 1.45957163 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 415.1 secs total energy = -1246.02276813 Ry Harris-Foulkes estimate = -1246.02813083 Ry estimated scf accuracy < 0.70652188 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 421.8 secs total energy = -1246.00552237 Ry Harris-Foulkes estimate = -1246.02345076 Ry estimated scf accuracy < 0.48932583 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 428.5 secs total energy = -1246.01372191 Ry Harris-Foulkes estimate = -1246.01404834 Ry estimated scf accuracy < 0.00403469 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-06, avg # of iterations = 6.4 total cpu time spent up to now is 443.1 secs total energy = -1246.01662317 Ry Harris-Foulkes estimate = -1246.01710301 Ry estimated scf accuracy < 0.02542439 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 449.8 secs total energy = -1246.01603057 Ry Harris-Foulkes estimate = -1246.01671593 Ry estimated scf accuracy < 0.00949001 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-06, avg # of iterations = 2.6 total cpu time spent up to now is 457.5 secs total energy = -1246.01641575 Ry Harris-Foulkes estimate = -1246.01670565 Ry estimated scf accuracy < 0.00672049 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 464.2 secs total energy = -1246.01653270 Ry Harris-Foulkes estimate = -1246.01653873 Ry estimated scf accuracy < 0.00012820 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 4.9 total cpu time spent up to now is 474.7 secs total energy = -1246.01656132 Ry Harris-Foulkes estimate = -1246.01656379 Ry estimated scf accuracy < 0.00010339 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.1 total cpu time spent up to now is 481.5 secs total energy = -1246.01656116 Ry Harris-Foulkes estimate = -1246.01656211 Ry estimated scf accuracy < 0.00004166 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 488.2 secs total energy = -1246.01656110 Ry Harris-Foulkes estimate = -1246.01656150 Ry estimated scf accuracy < 0.00001086 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.1 total cpu time spent up to now is 495.4 secs total energy = -1246.01656151 Ry Harris-Foulkes estimate = -1246.01656156 Ry estimated scf accuracy < 0.00000092 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 4.7 total cpu time spent up to now is 506.1 secs total energy = -1246.01656180 Ry Harris-Foulkes estimate = -1246.01656184 Ry estimated scf accuracy < 0.00000105 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 512.8 secs total energy = -1246.01656179 Ry Harris-Foulkes estimate = -1246.01656181 Ry estimated scf accuracy < 0.00000052 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-10, avg # of iterations = 1.0 total cpu time spent up to now is 519.4 secs total energy = -1246.01656179 Ry Harris-Foulkes estimate = -1246.01656179 Ry estimated scf accuracy < 0.00000010 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 3.1 total cpu time spent up to now is 527.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11791 PWs) bands (ev): -83.9909 -83.9909 -83.9895 -83.9895 -64.2790 -64.2790 -64.2588 -64.2588 -64.2587 -64.2587 -64.2587 -64.2587 -49.6689 -49.6689 -49.6675 -49.6675 -47.9345 -47.9345 -47.9345 -47.9345 -47.9330 -47.9330 -47.9330 -47.9330 -36.3098 -36.3098 -36.3098 -36.3098 -36.3027 -36.3027 -36.2590 -36.2590 -35.3853 -35.3853 -35.3853 -35.3853 -35.3357 -35.3357 -35.3357 -35.3357 -35.3217 -35.3217 -35.2652 -35.2652 -35.1934 -35.1934 -35.1934 -35.1934 2.2288 2.2288 4.9262 4.9262 5.5267 5.5267 5.5268 5.5268 5.5297 5.5297 5.9591 5.9591 5.9591 5.9591 5.9903 5.9903 6.2041 6.2041 6.2041 6.2041 6.3375 6.3375 6.3375 6.3375 6.5342 6.5342 6.5342 6.5342 6.5897 6.5897 6.6765 6.6765 6.6765 6.6765 6.8035 6.8035 6.8600 6.8600 6.8600 6.8600 7.5259 7.5259 7.5259 7.5259 7.5720 7.5720 7.7264 7.7264 7.7264 7.7264 7.8222 7.8222 7.8327 7.8327 7.8327 7.8327 8.1731 8.1731 8.4290 8.4290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 11825 PWs) bands (ev): -83.9910 -83.9910 -83.9901 -83.9901 -64.2774 -64.2774 -64.2610 -64.2610 -64.2606 -64.2606 -64.2606 -64.2606 -49.6686 -49.6686 -49.6680 -49.6680 -47.9343 -47.9343 -47.9342 -47.9342 -47.9335 -47.9335 -47.9333 -47.9333 -36.3099 -36.3099 -36.3074 -36.3074 -36.3012 -36.3012 -36.2621 -36.2621 -35.3847 -35.3847 -35.3806 -35.3806 -35.3402 -35.3402 -35.3361 -35.3361 -35.3158 -35.3158 -35.2638 -35.2638 -35.2036 -35.2036 -35.1945 -35.1945 2.5000 2.5000 4.9809 4.9809 5.5081 5.5081 5.5703 5.5703 5.5765 5.5765 5.7686 5.7686 6.0446 6.0446 6.0579 6.0579 6.2498 6.2498 6.2546 6.2546 6.3514 6.3514 6.3900 6.3900 6.4882 6.4882 6.5420 6.5420 6.5452 6.5452 6.6738 6.6738 6.7065 6.7065 6.8090 6.8090 6.8494 6.8494 6.8561 6.8561 7.3176 7.3176 7.4803 7.4803 7.4979 7.4979 7.5321 7.5321 7.6006 7.6006 7.6060 7.6060 7.8179 7.8179 7.8216 7.8216 7.8882 7.8882 8.0873 8.0873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 11774 PWs) bands (ev): -83.9901 -83.9901 -83.9899 -83.9899 -64.2728 -64.2728 -64.2622 -64.2622 -64.2588 -64.2588 -64.2588 -64.2588 -49.6684 -49.6684 -49.6679 -49.6679 -47.9342 -47.9342 -47.9339 -47.9339 -47.9335 -47.9335 -47.9331 -47.9331 -36.3093 -36.3093 -36.3045 -36.3045 -36.2948 -36.2948 -36.2685 -36.2685 -35.3835 -35.3835 -35.3673 -35.3673 -35.3515 -35.3515 -35.3361 -35.3361 -35.3040 -35.3040 -35.2544 -35.2544 -35.2274 -35.2274 -35.1957 -35.1957 3.2522 3.2522 4.4779 4.4779 5.4123 5.4123 5.6448 5.6448 5.6623 5.6623 5.7793 5.7793 6.1998 6.1998 6.2115 6.2115 6.3206 6.3206 6.3255 6.3255 6.3639 6.3639 6.3659 6.3659 6.4129 6.4129 6.5919 6.5919 6.6085 6.6085 6.6246 6.6246 6.6879 6.6879 6.7416 6.7416 6.8336 6.8336 6.9346 6.9346 6.9458 6.9458 7.2065 7.2065 7.2125 7.2125 7.2506 7.2506 7.4617 7.4617 7.4628 7.4628 7.5285 7.5285 7.7324 7.7324 7.7472 7.7472 7.8341 7.8341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 11825 PWs) bands (ev): -83.9910 -83.9910 -83.9901 -83.9901 -64.2774 -64.2774 -64.2610 -64.2610 -64.2606 -64.2606 -64.2606 -64.2606 -49.6686 -49.6686 -49.6680 -49.6680 -47.9343 -47.9343 -47.9342 -47.9342 -47.9335 -47.9335 -47.9333 -47.9333 -36.3099 -36.3099 -36.3074 -36.3074 -36.3012 -36.3012 -36.2621 -36.2621 -35.3847 -35.3847 -35.3806 -35.3806 -35.3401 -35.3401 -35.3361 -35.3361 -35.3158 -35.3158 -35.2637 -35.2637 -35.2036 -35.2036 -35.1945 -35.1945 2.5000 2.5000 4.9809 4.9809 5.5081 5.5081 5.5703 5.5703 5.5765 5.5765 5.7686 5.7686 6.0446 6.0446 6.0579 6.0579 6.2498 6.2498 6.2546 6.2546 6.3514 6.3514 6.3900 6.3900 6.4882 6.4882 6.5420 6.5420 6.5452 6.5452 6.6738 6.6738 6.7065 6.7065 6.8090 6.8090 6.8494 6.8494 6.8561 6.8561 7.3176 7.3176 7.4803 7.4803 7.4979 7.4979 7.5321 7.5321 7.6006 7.6006 7.6060 7.6060 7.8179 7.8179 7.8216 7.8216 7.8882 7.8882 8.0873 8.0873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 11799 PWs) bands (ev): -83.9909 -83.9909 -83.9896 -83.9896 -64.2751 -64.2751 -64.2612 -64.2612 -64.2598 -64.2598 -64.2597 -64.2597 -49.6684 -49.6684 -49.6680 -49.6680 -47.9342 -47.9342 -47.9341 -47.9341 -47.9334 -47.9334 -47.9334 -47.9334 -36.3090 -36.3090 -36.3074 -36.3074 -36.3002 -36.3002 -36.2630 -36.2630 -35.3816 -35.3816 -35.3816 -35.3816 -35.3388 -35.3388 -35.3387 -35.3387 -35.3131 -35.3131 -35.2638 -35.2638 -35.2021 -35.2021 -35.1989 -35.1989 2.5910 2.5910 5.0497 5.0497 5.4214 5.4214 5.6318 5.6318 5.6339 5.6339 5.7897 5.7897 6.0506 6.0506 6.0667 6.0667 6.2395 6.2395 6.2772 6.2772 6.3235 6.3235 6.3972 6.3972 6.4265 6.4265 6.5304 6.5304 6.5390 6.5390 6.6916 6.6916 6.7241 6.7241 6.8147 6.8147 6.8539 6.8539 6.8741 6.8741 7.2287 7.2287 7.4473 7.4473 7.4681 7.4681 7.4938 7.4938 7.5624 7.5624 7.7108 7.7108 7.7321 7.7321 7.7482 7.7482 7.9734 7.9734 7.9928 7.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 11818 PWs) bands (ev): -83.9906 -83.9906 -83.9902 -83.9902 -64.2741 -64.2741 -64.2641 -64.2641 -64.2603 -64.2603 -64.2596 -64.2596 -49.6685 -49.6685 -49.6680 -49.6680 -47.9343 -47.9343 -47.9340 -47.9340 -47.9335 -47.9335 -47.9333 -47.9333 -36.3087 -36.3087 -36.3053 -36.3053 -36.2946 -36.2946 -36.2693 -36.2693 -35.3808 -35.3808 -35.3718 -35.3718 -35.3483 -35.3483 -35.3387 -35.3387 -35.3016 -35.3016 -35.2601 -35.2601 -35.2202 -35.2202 -35.2008 -35.2008 3.1922 3.1922 4.9165 4.9165 5.3562 5.3562 5.5039 5.5039 5.7388 5.7388 5.7915 5.7915 6.1715 6.1715 6.1853 6.1853 6.2350 6.2350 6.3130 6.3130 6.3529 6.3529 6.3772 6.3772 6.4119 6.4119 6.4805 6.4805 6.5544 6.5544 6.6493 6.6493 6.7095 6.7095 6.7700 6.7700 6.8219 6.8219 6.8863 6.8863 6.9744 6.9744 7.2187 7.2187 7.2964 7.2964 7.3261 7.3261 7.4392 7.4392 7.4668 7.4668 7.5313 7.5313 7.7192 7.7192 7.7483 7.7483 7.7606 7.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 11806 PWs) bands (ev): -83.9905 -83.9905 -83.9900 -83.9900 -64.2720 -64.2720 -64.2643 -64.2643 -64.2606 -64.2606 -64.2593 -64.2593 -49.6684 -49.6684 -49.6680 -49.6680 -47.9343 -47.9343 -47.9338 -47.9338 -47.9337 -47.9337 -47.9331 -47.9331 -36.3087 -36.3087 -36.3045 -36.3045 -36.2909 -36.2909 -36.2727 -36.2727 -35.3807 -35.3807 -35.3621 -35.3621 -35.3577 -35.3577 -35.3382 -35.3382 -35.2972 -35.2972 -35.2529 -35.2529 -35.2333 -35.2333 -35.2005 -35.2005 3.7453 3.7453 4.3727 4.3727 5.2834 5.2834 5.4953 5.4953 5.7375 5.7375 5.9369 5.9369 6.1577 6.1577 6.2489 6.2489 6.3006 6.3006 6.3207 6.3207 6.3476 6.3476 6.3722 6.3722 6.3870 6.3870 6.4219 6.4219 6.5285 6.5285 6.5929 6.5929 6.6724 6.6724 6.7672 6.7672 6.8385 6.8385 6.9650 6.9650 7.0351 7.0351 7.0780 7.0780 7.1554 7.1554 7.2791 7.2791 7.3897 7.3897 7.4470 7.4470 7.5162 7.5162 7.6294 7.6294 7.7269 7.7269 7.7558 7.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9293 0.9293 0.3596 0.3596 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 11812 PWs) bands (ev): -83.9906 -83.9906 -83.9901 -83.9901 -64.2750 -64.2750 -64.2628 -64.2628 -64.2604 -64.2604 -64.2592 -64.2592 -49.6685 -49.6685 -49.6680 -49.6680 -47.9343 -47.9343 -47.9341 -47.9341 -47.9335 -47.9335 -47.9333 -47.9333 -36.3092 -36.3092 -36.3054 -36.3054 -36.2973 -36.2973 -36.2666 -36.2666 -35.3826 -35.3826 -35.3742 -35.3742 -35.3460 -35.3460 -35.3372 -35.3372 -35.3068 -35.3068 -35.2604 -35.2604 -35.2161 -35.2161 -35.1977 -35.1977 2.9381 2.9381 5.0095 5.0095 5.3203 5.3203 5.6162 5.6162 5.6286 5.6286 5.7229 5.7229 6.1081 6.1081 6.1987 6.1987 6.2996 6.2996 6.3196 6.3196 6.3325 6.3325 6.4056 6.4056 6.4287 6.4287 6.4705 6.4705 6.5285 6.5285 6.6966 6.6966 6.7254 6.7254 6.8111 6.8111 6.8267 6.8267 6.8610 6.8610 6.9469 6.9469 7.3197 7.3197 7.4147 7.4147 7.4271 7.4271 7.4744 7.4744 7.5093 7.5093 7.5479 7.5479 7.7121 7.7121 7.8251 7.8251 7.9887 7.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 11774 PWs) bands (ev): -83.9901 -83.9901 -83.9899 -83.9899 -64.2729 -64.2729 -64.2621 -64.2621 -64.2588 -64.2588 -64.2588 -64.2588 -49.6684 -49.6684 -49.6679 -49.6679 -47.9342 -47.9342 -47.9339 -47.9339 -47.9335 -47.9335 -47.9331 -47.9331 -36.3093 -36.3093 -36.3046 -36.3046 -36.2948 -36.2948 -36.2685 -36.2685 -35.3836 -35.3836 -35.3673 -35.3673 -35.3515 -35.3515 -35.3361 -35.3361 -35.3040 -35.3040 -35.2544 -35.2544 -35.2273 -35.2273 -35.1957 -35.1957 3.2522 3.2522 4.4779 4.4779 5.4123 5.4123 5.6448 5.6448 5.6623 5.6623 5.7793 5.7793 6.1998 6.1998 6.2114 6.2114 6.3206 6.3206 6.3255 6.3255 6.3639 6.3639 6.3659 6.3659 6.4129 6.4129 6.5919 6.5919 6.6086 6.6086 6.6246 6.6246 6.6879 6.6879 6.7416 6.7416 6.8336 6.8336 6.9346 6.9346 6.9458 6.9458 7.2065 7.2065 7.2125 7.2125 7.2506 7.2506 7.4617 7.4617 7.4628 7.4628 7.5285 7.5285 7.7324 7.7324 7.7472 7.7472 7.8341 7.8341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 11818 PWs) bands (ev): -83.9906 -83.9906 -83.9902 -83.9902 -64.2741 -64.2741 -64.2640 -64.2640 -64.2603 -64.2603 -64.2596 -64.2596 -49.6685 -49.6685 -49.6680 -49.6680 -47.9343 -47.9343 -47.9340 -47.9340 -47.9335 -47.9335 -47.9333 -47.9333 -36.3087 -36.3087 -36.3053 -36.3053 -36.2945 -36.2945 -36.2693 -36.2693 -35.3808 -35.3808 -35.3717 -35.3717 -35.3483 -35.3483 -35.3387 -35.3387 -35.3016 -35.3016 -35.2601 -35.2601 -35.2201 -35.2201 -35.2008 -35.2008 3.1922 3.1922 4.9165 4.9165 5.3562 5.3562 5.5039 5.5039 5.7388 5.7388 5.7915 5.7915 6.1715 6.1715 6.1853 6.1853 6.2350 6.2350 6.3130 6.3130 6.3529 6.3529 6.3772 6.3772 6.4119 6.4119 6.4805 6.4805 6.5544 6.5544 6.6493 6.6493 6.7095 6.7095 6.7700 6.7700 6.8219 6.8219 6.8863 6.8863 6.9744 6.9744 7.2187 7.2187 7.2964 7.2964 7.3261 7.3261 7.4392 7.4392 7.4668 7.4668 7.5313 7.5313 7.7192 7.7192 7.7483 7.7483 7.7605 7.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 11834 PWs) bands (ev): -83.9906 -83.9906 -83.9905 -83.9905 -64.2730 -64.2730 -64.2663 -64.2663 -64.2603 -64.2603 -64.2602 -64.2602 -49.6684 -49.6684 -49.6682 -49.6682 -47.9343 -47.9343 -47.9342 -47.9342 -47.9334 -47.9334 -47.9334 -47.9334 -36.3072 -36.3072 -36.3061 -36.3061 -36.2891 -36.2891 -36.2746 -36.2746 -35.3739 -35.3739 -35.3738 -35.3738 -35.3458 -35.3458 -35.3457 -35.3457 -35.2896 -35.2896 -35.2673 -35.2673 -35.2166 -35.2166 -35.2115 -35.2115 3.6108 3.6108 4.8936 4.8936 5.3100 5.3100 5.4808 5.4808 5.9223 5.9223 5.9368 5.9368 6.0511 6.0511 6.2447 6.2447 6.2683 6.2683 6.2919 6.2919 6.3113 6.3113 6.3313 6.3313 6.3582 6.3582 6.3703 6.3703 6.4175 6.4175 6.5663 6.5663 6.7479 6.7479 6.8344 6.8344 6.8735 6.8735 6.8789 6.8789 7.0506 7.0506 7.1614 7.1614 7.1657 7.1657 7.1967 7.1967 7.3828 7.3828 7.3902 7.3902 7.4671 7.4671 7.5861 7.5861 7.7017 7.7017 7.7104 7.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8081 0.8081 0.0012 0.0012 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 11824 PWs) bands (ev): -83.9905 -83.9905 -83.9904 -83.9904 -64.2700 -64.2700 -64.2681 -64.2681 -64.2605 -64.2605 -64.2598 -64.2598 -49.6683 -49.6683 -49.6682 -49.6682 -47.9343 -47.9343 -47.9339 -47.9339 -47.9336 -47.9336 -47.9333 -47.9333 -36.3076 -36.3076 -36.3051 -36.3051 -36.2845 -36.2845 -36.2791 -36.2791 -35.3760 -35.3760 -35.3658 -35.3658 -35.3547 -35.3547 -35.3422 -35.3422 -35.2865 -35.2865 -35.2638 -35.2638 -35.2269 -35.2269 -35.2085 -35.2085 4.3008 4.3008 4.4399 4.4399 4.9463 4.9463 5.4294 5.4294 5.9552 5.9552 6.0294 6.0294 6.1321 6.1321 6.1583 6.1583 6.1825 6.1825 6.1912 6.1912 6.3367 6.3367 6.3702 6.3702 6.4001 6.4001 6.4341 6.4341 6.4795 6.4795 6.5443 6.5443 6.7176 6.7176 6.7910 6.7910 6.8201 6.8201 6.9962 6.9962 7.0853 7.0853 7.1006 7.1006 7.1280 7.1280 7.1664 7.1664 7.3671 7.3671 7.3836 7.3836 7.4071 7.4071 7.4792 7.4792 7.6686 7.6686 7.6833 7.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.2465 0.2465 0.0961 0.0961 0.0140 0.0140 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 11806 PWs) bands (ev): -83.9905 -83.9905 -83.9900 -83.9900 -64.2720 -64.2720 -64.2643 -64.2643 -64.2606 -64.2606 -64.2593 -64.2593 -49.6684 -49.6684 -49.6680 -49.6680 -47.9343 -47.9343 -47.9338 -47.9338 -47.9337 -47.9337 -47.9331 -47.9331 -36.3087 -36.3087 -36.3045 -36.3045 -36.2908 -36.2908 -36.2727 -36.2727 -35.3807 -35.3807 -35.3621 -35.3621 -35.3577 -35.3577 -35.3382 -35.3382 -35.2972 -35.2972 -35.2528 -35.2528 -35.2333 -35.2333 -35.2005 -35.2005 3.7453 3.7453 4.3727 4.3727 5.2834 5.2834 5.4953 5.4953 5.7375 5.7375 5.9369 5.9369 6.1577 6.1577 6.2489 6.2489 6.3005 6.3005 6.3207 6.3207 6.3476 6.3476 6.3722 6.3722 6.3870 6.3870 6.4219 6.4219 6.5286 6.5286 6.5929 6.5929 6.6724 6.6724 6.7672 6.7672 6.8385 6.8385 6.9650 6.9650 7.0351 7.0351 7.0780 7.0780 7.1554 7.1554 7.2792 7.2792 7.3897 7.3897 7.4470 7.4470 7.5162 7.5162 7.6294 7.6294 7.7269 7.7269 7.7558 7.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9293 0.9293 0.3595 0.3595 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 11818 PWs) bands (ev): -83.9906 -83.9906 -83.9902 -83.9902 -64.2741 -64.2741 -64.2640 -64.2640 -64.2603 -64.2603 -64.2596 -64.2596 -49.6685 -49.6685 -49.6680 -49.6680 -47.9343 -47.9343 -47.9340 -47.9340 -47.9335 -47.9335 -47.9333 -47.9333 -36.3087 -36.3087 -36.3053 -36.3053 -36.2945 -36.2945 -36.2693 -36.2693 -35.3808 -35.3808 -35.3717 -35.3717 -35.3483 -35.3483 -35.3387 -35.3387 -35.3016 -35.3016 -35.2601 -35.2601 -35.2201 -35.2201 -35.2008 -35.2008 3.1922 3.1922 4.9165 4.9165 5.3562 5.3562 5.5039 5.5039 5.7388 5.7388 5.7915 5.7915 6.1715 6.1715 6.1853 6.1853 6.2350 6.2350 6.3130 6.3130 6.3529 6.3529 6.3772 6.3772 6.4119 6.4119 6.4805 6.4805 6.5544 6.5544 6.6493 6.6493 6.7095 6.7095 6.7700 6.7700 6.8219 6.8219 6.8863 6.8863 6.9744 6.9744 7.2187 7.2187 7.2964 7.2964 7.3261 7.3261 7.4391 7.4391 7.4668 7.4668 7.5313 7.5313 7.7192 7.7192 7.7483 7.7483 7.7606 7.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 11812 PWs) bands (ev): -83.9906 -83.9906 -83.9901 -83.9901 -64.2750 -64.2750 -64.2627 -64.2627 -64.2605 -64.2605 -64.2592 -64.2592 -49.6685 -49.6685 -49.6680 -49.6680 -47.9343 -47.9343 -47.9341 -47.9341 -47.9335 -47.9335 -47.9333 -47.9333 -36.3092 -36.3092 -36.3054 -36.3054 -36.2972 -36.2972 -36.2666 -36.2666 -35.3826 -35.3826 -35.3742 -35.3742 -35.3460 -35.3460 -35.3372 -35.3372 -35.3068 -35.3068 -35.2603 -35.2603 -35.2161 -35.2161 -35.1977 -35.1977 2.9381 2.9381 5.0095 5.0095 5.3203 5.3203 5.6162 5.6162 5.6286 5.6286 5.7229 5.7229 6.1081 6.1081 6.1987 6.1987 6.2996 6.2996 6.3196 6.3196 6.3325 6.3325 6.4056 6.4056 6.4287 6.4287 6.4705 6.4705 6.5285 6.5285 6.6966 6.6966 6.7254 6.7254 6.8111 6.8111 6.8267 6.8267 6.8610 6.8610 6.9469 6.9469 7.3197 7.3197 7.4147 7.4147 7.4271 7.4271 7.4744 7.4744 7.5093 7.5093 7.5479 7.5479 7.7121 7.7121 7.8251 7.8251 7.9887 7.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 11812 PWs) bands (ev): -83.9904 -83.9904 -83.9902 -83.9902 -64.2711 -64.2711 -64.2657 -64.2657 -64.2600 -64.2600 -64.2600 -64.2600 -49.6684 -49.6684 -49.6681 -49.6681 -47.9343 -47.9343 -47.9339 -47.9339 -47.9336 -47.9336 -47.9332 -47.9332 -36.3080 -36.3080 -36.3048 -36.3048 -36.2879 -36.2879 -36.2757 -36.2757 -35.3776 -35.3776 -35.3650 -35.3650 -35.3555 -35.3555 -35.3405 -35.3405 -35.2915 -35.2915 -35.2588 -35.2588 -35.2293 -35.2293 -35.2053 -35.2053 3.8919 3.8919 4.8760 4.8760 4.9659 4.9659 5.2594 5.2594 5.8609 5.8609 5.9839 5.9839 6.1129 6.1129 6.1942 6.1942 6.2178 6.2178 6.2721 6.2721 6.3046 6.3046 6.3716 6.3716 6.4246 6.4246 6.4522 6.4522 6.5310 6.5310 6.5914 6.5914 6.6669 6.6669 6.7684 6.7684 6.8713 6.8713 6.9491 6.9491 7.0200 7.0200 7.0565 7.0565 7.1890 7.1890 7.2913 7.2913 7.3380 7.3380 7.3835 7.3835 7.4827 7.4827 7.5672 7.5672 7.6513 7.6513 7.7149 7.7149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9755 0.9755 0.7310 0.7310 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 11806 PWs) bands (ev): -83.9905 -83.9905 -83.9900 -83.9900 -64.2720 -64.2720 -64.2643 -64.2643 -64.2606 -64.2606 -64.2593 -64.2593 -49.6684 -49.6684 -49.6680 -49.6680 -47.9343 -47.9343 -47.9338 -47.9338 -47.9337 -47.9337 -47.9331 -47.9331 -36.3087 -36.3087 -36.3045 -36.3045 -36.2908 -36.2908 -36.2727 -36.2727 -35.3807 -35.3807 -35.3621 -35.3621 -35.3577 -35.3577 -35.3382 -35.3382 -35.2972 -35.2972 -35.2528 -35.2528 -35.2333 -35.2333 -35.2005 -35.2005 3.7453 3.7453 4.3727 4.3727 5.2834 5.2834 5.4953 5.4953 5.7375 5.7375 5.9369 5.9369 6.1577 6.1577 6.2489 6.2489 6.3006 6.3006 6.3207 6.3207 6.3476 6.3476 6.3722 6.3722 6.3870 6.3870 6.4219 6.4219 6.5286 6.5286 6.5929 6.5929 6.6724 6.6724 6.7672 6.7672 6.8385 6.8385 6.9650 6.9650 7.0351 7.0351 7.0780 7.0780 7.1554 7.1554 7.2792 7.2792 7.3897 7.3897 7.4470 7.4470 7.5162 7.5162 7.6294 7.6294 7.7269 7.7269 7.7558 7.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9293 0.9293 0.3595 0.3595 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 11812 PWs) bands (ev): -83.9904 -83.9904 -83.9902 -83.9902 -64.2711 -64.2711 -64.2657 -64.2657 -64.2600 -64.2600 -64.2600 -64.2600 -49.6684 -49.6684 -49.6681 -49.6681 -47.9343 -47.9343 -47.9339 -47.9339 -47.9336 -47.9336 -47.9332 -47.9332 -36.3080 -36.3080 -36.3048 -36.3048 -36.2879 -36.2879 -36.2757 -36.2757 -35.3776 -35.3776 -35.3650 -35.3650 -35.3555 -35.3555 -35.3405 -35.3405 -35.2915 -35.2915 -35.2587 -35.2587 -35.2293 -35.2293 -35.2053 -35.2053 3.8919 3.8919 4.8760 4.8760 4.9659 4.9659 5.2594 5.2594 5.8609 5.8609 5.9839 5.9839 6.1129 6.1129 6.1942 6.1942 6.2178 6.2178 6.2721 6.2721 6.3046 6.3046 6.3716 6.3716 6.4246 6.4246 6.4522 6.4522 6.5310 6.5310 6.5914 6.5914 6.6668 6.6668 6.7684 6.7684 6.8713 6.8713 6.9491 6.9491 7.0200 7.0200 7.0565 7.0565 7.1890 7.1890 7.2913 7.2913 7.3380 7.3380 7.3834 7.3834 7.4827 7.4827 7.5671 7.5671 7.6513 7.6513 7.7149 7.7149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9754 0.9754 0.7310 0.7310 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 11824 PWs) bands (ev): -83.9905 -83.9905 -83.9904 -83.9904 -64.2700 -64.2700 -64.2680 -64.2680 -64.2605 -64.2605 -64.2598 -64.2598 -49.6683 -49.6683 -49.6682 -49.6682 -47.9343 -47.9343 -47.9339 -47.9339 -47.9336 -47.9336 -47.9333 -47.9333 -36.3076 -36.3076 -36.3051 -36.3051 -36.2845 -36.2845 -36.2791 -36.2791 -35.3760 -35.3760 -35.3658 -35.3658 -35.3547 -35.3547 -35.3422 -35.3422 -35.2865 -35.2865 -35.2638 -35.2638 -35.2269 -35.2269 -35.2085 -35.2085 4.3008 4.3008 4.4399 4.4399 4.9463 4.9463 5.4294 5.4294 5.9552 5.9552 6.0294 6.0294 6.1321 6.1321 6.1583 6.1583 6.1825 6.1825 6.1912 6.1912 6.3367 6.3367 6.3702 6.3702 6.4001 6.4001 6.4341 6.4341 6.4795 6.4795 6.5443 6.5443 6.7176 6.7176 6.7910 6.7910 6.8201 6.8201 6.9962 6.9962 7.0853 7.0853 7.1006 7.1006 7.1280 7.1280 7.1664 7.1664 7.3671 7.3671 7.3836 7.3836 7.4071 7.4071 7.4793 7.4793 7.6686 7.6686 7.6832 7.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.2466 0.2466 0.0961 0.0961 0.0140 0.0140 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0701 ev ! total energy = -1246.01656179 Ry Harris-Foulkes estimate = -1246.01656180 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -819.61762524 Ry hartree contribution = 423.12228591 Ry xc contribution = -135.12367731 Ry ewald contribution = -714.39667973 Ry smearing contrib. (-TS) = -0.00086542 Ry convergence has been achieved in 62 iterations Writing output data file Cr2Co.save init_run : 3.23s CPU 3.38s WALL ( 1 calls) electrons : 504.90s CPU 523.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.75s CPU 2.83s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 444.71s CPU 462.39s WALL ( 62 calls) sum_band : 59.30s CPU 59.81s WALL ( 62 calls) v_of_rho : 0.32s CPU 0.35s WALL ( 63 calls) v_h : 0.03s CPU 0.03s WALL ( 63 calls) v_xc : 0.29s CPU 0.32s WALL ( 63 calls) mix_rho : 0.46s CPU 0.46s WALL ( 62 calls) Called by c_bands: init_us_2 : 1.39s CPU 1.60s WALL ( 2375 calls) cegterg : 420.82s CPU 434.58s WALL ( 1178 calls) Called by sum_band: Called by *egterg: h_psi : 298.45s CPU 301.56s WALL ( 3930 calls) g_psi : 0.75s CPU 0.72s WALL ( 2733 calls) cdiaghg : 71.49s CPU 72.28s WALL ( 3911 calls) cegterg:over : 18.16s CPU 18.35s WALL ( 2733 calls) cegterg:upda : 16.85s CPU 16.92s WALL ( 2733 calls) cegterg:last : 7.38s CPU 7.46s WALL ( 1187 calls) cdiaghg:chol : 4.52s CPU 4.45s WALL ( 3911 calls) cdiaghg:inve : 3.23s CPU 3.22s WALL ( 3911 calls) cdiaghg:para : 5.71s CPU 5.78s WALL ( 7822 calls) Called by h_psi: h_psi:vloc : 258.42s CPU 261.30s WALL ( 3930 calls) h_psi:vnl : 38.76s CPU 38.70s WALL ( 3930 calls) add_vuspsi : 20.52s CPU 20.51s WALL ( 3930 calls) General routines calbec : 18.22s CPU 18.18s WALL ( 3930 calls) fft : 0.40s CPU 0.39s WALL ( 1067 calls) fftw : 296.97s CPU 300.02s WALL ( 1441924 calls) Parallel routines fft_scatter : 96.20s CPU 97.35s WALL ( 1442991 calls) PWSCF : 8m32.07s CPU 8m52.59s WALL This run was terminated on: 17:21:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=