Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:13:49 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 76 21 2691 2633 381 Max 78 77 22 2695 2650 385 Sum 2773 2749 757 96905 95097 13803 bravais-lattice index = 14 lattice parameter (alat) = 11.1648 a.u. unit-cell volume = 984.0978 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 11.164803 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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: 96905 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 95097 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 670, 136) NL pseudopotentials 1.62 Mb ( 335, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2692) G-vector shells 0.00 Mb ( 601) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.56 Mb ( 670, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.31 Mb ( 316, 2, 136) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 113.99727, renormalised to 114.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 71.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 19.4 secs total energy = -1061.18159989 Ry Harris-Foulkes estimate = -1066.67265965 Ry estimated scf accuracy < 6.81513946 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 39.4 secs total energy = -1062.47675463 Ry Harris-Foulkes estimate = -1079.24456709 Ry estimated scf accuracy < 56.50920448 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 3.9 total cpu time spent up to now is 56.9 secs total energy = -1062.80254354 Ry Harris-Foulkes estimate = -1068.82903606 Ry estimated scf accuracy < 31.63729062 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 4.1 total cpu time spent up to now is 70.0 secs total energy = -1065.67277993 Ry Harris-Foulkes estimate = -1066.87605001 Ry estimated scf accuracy < 18.83415860 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 1.0 total cpu time spent up to now is 80.0 secs total energy = -1065.75508631 Ry Harris-Foulkes estimate = -1065.94928449 Ry estimated scf accuracy < 3.32206251 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 1.1 total cpu time spent up to now is 90.0 secs total energy = -1065.64840551 Ry Harris-Foulkes estimate = -1066.28254557 Ry estimated scf accuracy < 15.22085078 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 1.1 total cpu time spent up to now is 100.0 secs total energy = -1065.75985069 Ry Harris-Foulkes estimate = -1065.98600706 Ry estimated scf accuracy < 1.62135026 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 1.0 total cpu time spent up to now is 109.9 secs total energy = -1065.74356542 Ry Harris-Foulkes estimate = -1066.11255228 Ry estimated scf accuracy < 7.20339709 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 1.0 total cpu time spent up to now is 119.8 secs total energy = -1065.97285893 Ry Harris-Foulkes estimate = -1065.97774180 Ry estimated scf accuracy < 0.75428572 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 129.7 secs total energy = -1065.95587583 Ry Harris-Foulkes estimate = -1065.98188727 Ry estimated scf accuracy < 0.58318199 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 139.7 secs total energy = -1065.97590161 Ry Harris-Foulkes estimate = -1065.97555731 Ry estimated scf accuracy < 0.03129481 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 5.5 total cpu time spent up to now is 157.2 secs total energy = -1065.98772542 Ry Harris-Foulkes estimate = -1065.98775228 Ry estimated scf accuracy < 0.02017217 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 167.2 secs total energy = -1065.98643410 Ry Harris-Foulkes estimate = -1065.98774467 Ry estimated scf accuracy < 0.02028206 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 177.2 secs total energy = -1065.98818868 Ry Harris-Foulkes estimate = -1065.98783995 Ry estimated scf accuracy < 0.02039312 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 187.2 secs total energy = -1065.99049713 Ry Harris-Foulkes estimate = -1065.98857580 Ry estimated scf accuracy < 0.06030453 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 197.1 secs total energy = -1065.98856450 Ry Harris-Foulkes estimate = -1065.99105194 Ry estimated scf accuracy < 0.15273696 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 207.4 secs total energy = -1065.98661802 Ry Harris-Foulkes estimate = -1065.98890387 Ry estimated scf accuracy < 0.07337371 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 217.3 secs total energy = -1065.98698904 Ry Harris-Foulkes estimate = -1065.98724398 Ry estimated scf accuracy < 0.01052929 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 227.3 secs total energy = -1065.98706776 Ry Harris-Foulkes estimate = -1065.98712079 Ry estimated scf accuracy < 0.00286979 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 1.0 total cpu time spent up to now is 237.2 secs total energy = -1065.98706847 Ry Harris-Foulkes estimate = -1065.98709736 Ry estimated scf accuracy < 0.00080225 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 247.2 secs total energy = -1065.98709107 Ry Harris-Foulkes estimate = -1065.98709480 Ry estimated scf accuracy < 0.00001114 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 4.1 total cpu time spent up to now is 267.8 secs total energy = -1065.98710001 Ry Harris-Foulkes estimate = -1065.98710223 Ry estimated scf accuracy < 0.00001600 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 1.3 total cpu time spent up to now is 277.9 secs total energy = -1065.98710066 Ry Harris-Foulkes estimate = -1065.98710076 Ry estimated scf accuracy < 0.00000126 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.1 total cpu time spent up to now is 292.0 secs total energy = -1065.98710096 Ry Harris-Foulkes estimate = -1065.98710102 Ry estimated scf accuracy < 0.00000032 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 302.8 secs total energy = -1065.98710098 Ry Harris-Foulkes estimate = -1065.98710099 Ry estimated scf accuracy < 0.00000012 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.6 total cpu time spent up to now is 317.4 secs total energy = -1065.98710099 Ry Harris-Foulkes estimate = -1065.98710101 Ry estimated scf accuracy < 0.00000014 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.2 total cpu time spent up to now is 327.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11935 PWs) bands (ev): -82.7189 -82.7189 -82.7175 -82.7175 -48.4081 -48.4081 -48.4076 -48.4076 -46.6752 -46.6752 -46.6752 -46.6752 -46.6744 -46.6744 -46.6744 -46.6744 -10.4105 -10.4105 -9.3028 -9.3028 -9.2636 -9.2636 -9.2572 -9.2572 -9.2572 -9.2572 -9.1863 -9.1863 -9.1799 -9.1799 -9.1799 -9.1799 1.8739 1.8739 2.6685 2.6685 2.6781 2.6781 2.6781 2.6781 2.8800 2.8800 3.3177 3.3177 3.3177 3.3177 3.9571 3.9571 3.9571 3.9571 3.9622 3.9622 4.5337 4.5337 4.5337 4.5337 4.5447 4.5447 4.7124 4.7124 4.7124 4.7124 5.1993 5.1993 5.2017 5.2017 5.2017 5.2017 5.9314 5.9314 5.9569 5.9569 5.9569 5.9569 6.2864 6.2864 6.2981 6.2981 6.2981 6.2981 7.7665 7.7665 7.7665 7.7665 8.4746 8.4746 8.6125 8.6125 8.6125 8.6125 8.7204 8.7204 8.7204 8.7204 8.7483 8.7483 8.8361 8.8361 8.8361 8.8361 9.0889 9.0889 9.0889 9.0889 9.1733 9.1733 9.4121 9.4121 9.4122 9.4122 9.4262 9.4262 9.5550 9.5550 9.6512 9.6512 9.6513 9.6513 10.0891 10.0891 10.0891 10.0891 10.1523 10.1523 11.0102 11.0102 11.0102 11.0102 11.0270 11.0270 11.2675 11.2675 11.2675 11.2675 11.3828 11.3828 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9369 0.9369 0.0124 0.0124 0.0124 0.0124 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 ( 11870 PWs) bands (ev): -82.7180 -82.7180 -82.7171 -82.7171 -48.4079 -48.4079 -48.4074 -48.4074 -46.6751 -46.6751 -46.6750 -46.6750 -46.6744 -46.6744 -46.6742 -46.6742 -10.3169 -10.3169 -9.3992 -9.3992 -9.2852 -9.2852 -9.2623 -9.2623 -9.2575 -9.2575 -9.1876 -9.1876 -9.1819 -9.1819 -9.1810 -9.1810 2.0379 2.0379 2.7997 2.7997 2.8057 2.8057 2.8370 2.8370 2.9105 2.9105 3.3939 3.3939 3.3945 3.3945 3.9751 3.9751 3.9896 3.9896 3.9942 3.9942 4.3409 4.3409 4.3441 4.3441 4.4512 4.4512 4.8461 4.8461 4.8493 4.8493 5.1118 5.1118 5.1316 5.1316 5.1326 5.1326 5.6853 5.6853 5.7031 5.7031 5.8587 5.8587 6.0709 6.0709 6.1996 6.1996 6.2073 6.2073 7.9990 7.9990 8.0021 8.0021 8.4273 8.4273 8.6367 8.6367 8.6648 8.6648 8.7089 8.7089 8.7159 8.7159 8.7489 8.7489 8.7818 8.7818 8.8085 8.8085 9.1322 9.1322 9.1712 9.1712 9.2528 9.2528 9.4151 9.4151 9.4297 9.4297 9.4395 9.4395 9.5267 9.5267 9.6221 9.6221 9.6282 9.6282 10.0006 10.0006 10.0070 10.0070 10.0480 10.0480 10.9551 10.9551 10.9587 10.9587 10.9741 10.9741 11.2054 11.2054 11.2349 11.2349 11.2432 11.2432 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0968 0.0968 0.0641 0.0641 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 ( 11876 PWs) bands (ev): -82.7178 -82.7178 -82.7173 -82.7173 -48.4078 -48.4078 -48.4075 -48.4075 -46.6751 -46.6751 -46.6749 -46.6749 -46.6745 -46.6745 -46.6742 -46.6742 -10.0719 -10.0719 -9.6843 -9.6843 -9.2736 -9.2736 -9.2638 -9.2638 -9.2579 -9.2579 -9.2035 -9.2035 -9.1867 -9.1867 -9.1852 -9.1852 2.3994 2.3994 2.8400 2.8400 3.0610 3.0610 3.0657 3.0657 3.1805 3.1805 3.5943 3.5943 3.5956 3.5956 3.9303 3.9303 3.9356 3.9356 4.1278 4.1278 4.1672 4.1672 4.1674 4.1674 4.3636 4.3636 4.8649 4.8649 4.8777 4.8777 4.9869 4.9869 5.0024 5.0024 5.0465 5.0465 5.0485 5.0485 5.3273 5.3273 5.3478 5.3478 6.0806 6.0806 6.0865 6.0865 6.2350 6.2350 8.1304 8.1304 8.3540 8.3540 8.3712 8.3712 8.5798 8.5798 8.5898 8.5898 8.6533 8.6533 8.6967 8.6967 8.7904 8.7904 8.8802 8.8802 8.9368 8.9368 9.2343 9.2343 9.2473 9.2473 9.3104 9.3104 9.4160 9.4160 9.5080 9.5080 9.5185 9.5185 9.5556 9.5556 9.5770 9.5770 9.7071 9.7071 9.8011 9.8011 9.8042 9.8042 9.9295 9.9295 10.8588 10.8588 10.8779 10.8779 10.8990 10.8990 10.9082 10.9082 11.0823 11.0823 11.0925 11.0925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9954 0.9954 0.9342 0.9342 0.7468 0.7468 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 11870 PWs) bands (ev): -82.7180 -82.7180 -82.7171 -82.7171 -48.4079 -48.4079 -48.4074 -48.4074 -46.6751 -46.6751 -46.6750 -46.6750 -46.6744 -46.6744 -46.6742 -46.6742 -10.3169 -10.3169 -9.3992 -9.3992 -9.2852 -9.2852 -9.2623 -9.2623 -9.2575 -9.2575 -9.1876 -9.1876 -9.1819 -9.1819 -9.1810 -9.1810 2.0379 2.0379 2.7997 2.7997 2.8057 2.8057 2.8370 2.8370 2.9105 2.9105 3.3939 3.3939 3.3945 3.3945 3.9751 3.9751 3.9896 3.9896 3.9942 3.9942 4.3409 4.3409 4.3441 4.3441 4.4512 4.4512 4.8461 4.8461 4.8493 4.8493 5.1118 5.1118 5.1316 5.1316 5.1326 5.1326 5.6853 5.6853 5.7031 5.7031 5.8587 5.8587 6.0709 6.0709 6.1996 6.1996 6.2073 6.2073 7.9990 7.9990 8.0021 8.0021 8.4273 8.4273 8.6367 8.6367 8.6648 8.6648 8.7089 8.7089 8.7159 8.7159 8.7489 8.7489 8.7818 8.7818 8.8085 8.8085 9.1322 9.1322 9.1712 9.1712 9.2528 9.2528 9.4151 9.4151 9.4297 9.4297 9.4395 9.4395 9.5267 9.5267 9.6221 9.6221 9.6282 9.6282 10.0006 10.0006 10.0070 10.0070 10.0480 10.0480 10.9551 10.9551 10.9587 10.9587 10.9741 10.9741 11.2054 11.2054 11.2349 11.2349 11.2432 11.2432 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0968 0.0968 0.0640 0.0640 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 ( 11895 PWs) bands (ev): -82.7180 -82.7180 -82.7175 -82.7175 -48.4080 -48.4080 -48.4074 -48.4074 -46.6752 -46.6752 -46.6751 -46.6751 -46.6743 -46.6743 -46.6743 -46.6743 -10.2867 -10.2867 -9.3365 -9.3365 -9.3007 -9.3007 -9.2954 -9.2954 -9.2908 -9.2908 -9.2787 -9.2787 -9.1494 -9.1494 -9.1451 -9.1451 2.0895 2.0895 2.8206 2.8206 2.8866 2.8866 2.8924 2.8924 2.9036 2.9036 3.3822 3.3822 3.4603 3.4603 3.9497 3.9497 3.9528 3.9528 4.1105 4.1105 4.1196 4.1196 4.4655 4.4655 4.4700 4.4700 4.7817 4.7817 4.9228 4.9228 5.0840 5.0840 5.0864 5.0864 5.1905 5.1905 5.4233 5.4233 5.6700 5.6700 5.9236 5.9236 5.9309 5.9309 6.2301 6.2301 6.2306 6.2306 7.8781 7.8781 8.2322 8.2322 8.4373 8.4373 8.6046 8.6046 8.6375 8.6375 8.6798 8.6798 8.6934 8.6934 8.7451 8.7451 8.7570 8.7570 8.9709 8.9709 9.0667 9.0667 9.1214 9.1214 9.2386 9.2386 9.4143 9.4143 9.4288 9.4288 9.4486 9.4486 9.5230 9.5230 9.5880 9.5880 9.7457 9.7457 9.7997 9.7997 10.0818 10.0818 10.1041 10.1041 10.8998 10.8998 10.9108 10.9108 11.0071 11.0071 11.0268 11.0268 11.1609 11.1609 11.2203 11.2203 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.5672 0.5672 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 ( 11903 PWs) bands (ev): -82.7179 -82.7179 -82.7178 -82.7178 -48.4080 -48.4080 -48.4075 -48.4075 -46.6753 -46.6753 -46.6750 -46.6750 -46.6744 -46.6744 -46.6742 -46.6742 -10.0919 -10.0919 -9.5453 -9.5453 -9.3755 -9.3755 -9.3194 -9.3194 -9.3077 -9.3077 -9.2092 -9.2092 -9.1433 -9.1433 -9.1391 -9.1391 2.3846 2.3846 2.8818 2.8818 3.0531 3.0531 3.1360 3.1360 3.1845 3.1845 3.5197 3.5197 3.6392 3.6392 3.8074 3.8074 3.9591 3.9591 3.9968 3.9968 4.2650 4.2650 4.2774 4.2774 4.3871 4.3871 4.8296 4.8296 4.8735 4.8735 4.9437 4.9437 4.9680 4.9680 5.0393 5.0393 5.1447 5.1447 5.2008 5.2008 5.8145 5.8145 5.9308 5.9308 5.9738 5.9738 6.1989 6.1989 8.1360 8.1360 8.2603 8.2603 8.5006 8.5006 8.5478 8.5478 8.5998 8.5998 8.6392 8.6392 8.6583 8.6583 8.7908 8.7908 8.8272 8.8272 9.0296 9.0296 9.0948 9.0948 9.1457 9.1457 9.3114 9.3114 9.3829 9.3829 9.4863 9.4863 9.4921 9.4921 9.5333 9.5333 9.5538 9.5538 9.6120 9.6120 9.9190 9.9190 9.9884 9.9884 10.0044 10.0044 10.7169 10.7169 10.8069 10.8069 10.8565 10.8565 10.9833 10.9833 11.0995 11.0995 11.1295 11.1295 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.9865 0.9865 0.9421 0.9421 0.1837 0.1837 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 ( 11906 PWs) bands (ev): -82.7180 -82.7180 -82.7176 -82.7176 -48.4079 -48.4079 -48.4076 -48.4076 -46.6752 -46.6752 -46.6748 -46.6748 -46.6747 -46.6747 -46.6742 -46.6742 -9.9248 -9.9248 -9.7259 -9.7259 -9.4396 -9.4396 -9.2991 -9.2991 -9.2852 -9.2852 -9.1675 -9.1675 -9.1637 -9.1637 -9.1438 -9.1438 2.5675 2.5675 2.8285 2.8285 3.2141 3.2141 3.2361 3.2361 3.2931 3.2931 3.6724 3.6724 3.7128 3.7128 3.7716 3.7716 3.8906 3.8906 4.1154 4.1154 4.1498 4.1498 4.1671 4.1671 4.3668 4.3668 4.4808 4.4808 4.6607 4.6607 4.9781 4.9781 5.0008 5.0008 5.0479 5.0479 5.1649 5.1649 5.3974 5.3974 5.4697 5.4697 5.8712 5.8712 5.9630 5.9630 6.1497 6.1497 8.1318 8.1318 8.4079 8.4079 8.4472 8.4472 8.4848 8.4848 8.5490 8.5490 8.6117 8.6117 8.7612 8.7612 8.8306 8.8306 8.9665 8.9665 9.0005 9.0005 9.0472 9.0472 9.1839 9.1839 9.3003 9.3003 9.3833 9.3833 9.4276 9.4276 9.5084 9.5084 9.5857 9.5857 9.6045 9.6045 9.7661 9.7661 9.8015 9.8015 9.9215 9.9215 9.9563 9.9563 10.7846 10.7846 10.8130 10.8130 10.8891 10.8891 10.9104 10.9104 10.9480 10.9480 11.0506 11.0506 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.6084 0.6084 0.2804 0.2804 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 0.2309-0.3266 ( 11876 PWs) bands (ev): -82.7176 -82.7176 -82.7175 -82.7175 -48.4080 -48.4080 -48.4074 -48.4074 -46.6752 -46.6752 -46.6750 -46.6750 -46.6743 -46.6743 -46.6742 -46.6742 -10.1721 -10.1721 -9.4654 -9.4654 -9.4336 -9.4336 -9.2650 -9.2650 -9.2389 -9.2389 -9.2074 -9.2074 -9.1958 -9.1958 -9.1348 -9.1348 2.2690 2.2690 2.8820 2.8820 2.9662 2.9662 3.0443 3.0443 3.0818 3.0818 3.4958 3.4958 3.4969 3.4969 3.8860 3.8860 4.0635 4.0635 4.1006 4.1006 4.1477 4.1477 4.2110 4.2110 4.3943 4.3943 4.8273 4.8273 4.8421 4.8421 5.0350 5.0350 5.0583 5.0583 5.1053 5.1053 5.1954 5.1954 5.4980 5.4980 5.7865 5.7865 5.9730 5.9730 6.0741 6.0741 6.1074 6.1074 8.1399 8.1399 8.2956 8.2956 8.4042 8.4042 8.5280 8.5280 8.6058 8.6058 8.6182 8.6182 8.6540 8.6540 8.7778 8.7778 8.9013 8.9013 8.9726 8.9726 9.1090 9.1090 9.1971 9.1971 9.2691 9.2691 9.4054 9.4054 9.4494 9.4494 9.4986 9.4986 9.5506 9.5506 9.6035 9.6035 9.7377 9.7377 9.7619 9.7619 9.9059 9.9059 10.0517 10.0517 10.8802 10.8802 10.8843 10.8843 10.9216 10.9216 11.0387 11.0387 11.0913 11.0913 11.1651 11.1651 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9535 0.9535 0.2957 0.2957 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 0.4619-0.1633 ( 11876 PWs) bands (ev): -82.7178 -82.7178 -82.7173 -82.7173 -48.4078 -48.4078 -48.4075 -48.4075 -46.6751 -46.6751 -46.6749 -46.6749 -46.6745 -46.6745 -46.6742 -46.6742 -10.0719 -10.0719 -9.6843 -9.6843 -9.2736 -9.2736 -9.2638 -9.2638 -9.2579 -9.2579 -9.2035 -9.2035 -9.1867 -9.1867 -9.1852 -9.1852 2.3994 2.3994 2.8400 2.8400 3.0610 3.0610 3.0657 3.0657 3.1805 3.1805 3.5943 3.5943 3.5956 3.5956 3.9303 3.9303 3.9356 3.9356 4.1278 4.1278 4.1672 4.1672 4.1674 4.1674 4.3636 4.3636 4.8649 4.8649 4.8777 4.8777 4.9869 4.9869 5.0024 5.0024 5.0465 5.0465 5.0485 5.0485 5.3273 5.3273 5.3478 5.3478 6.0806 6.0806 6.0865 6.0865 6.2350 6.2350 8.1304 8.1304 8.3540 8.3540 8.3712 8.3712 8.5798 8.5798 8.5898 8.5898 8.6533 8.6533 8.6967 8.6967 8.7904 8.7904 8.8802 8.8802 8.9368 8.9368 9.2343 9.2343 9.2473 9.2473 9.3104 9.3104 9.4160 9.4160 9.5080 9.5080 9.5185 9.5185 9.5556 9.5556 9.5770 9.5770 9.7071 9.7071 9.8011 9.8011 9.8042 9.8042 9.9295 9.9295 10.8588 10.8588 10.8779 10.8779 10.8990 10.8990 10.9082 10.9082 11.0823 11.0823 11.0926 11.0926 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9954 0.9954 0.9342 0.9342 0.7469 0.7469 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 11903 PWs) bands (ev): -82.7179 -82.7179 -82.7178 -82.7178 -48.4080 -48.4080 -48.4075 -48.4075 -46.6753 -46.6753 -46.6750 -46.6750 -46.6744 -46.6744 -46.6742 -46.6742 -10.0919 -10.0919 -9.5453 -9.5453 -9.3755 -9.3755 -9.3194 -9.3194 -9.3077 -9.3077 -9.2092 -9.2092 -9.1433 -9.1433 -9.1391 -9.1391 2.3846 2.3846 2.8818 2.8818 3.0531 3.0531 3.1360 3.1360 3.1845 3.1845 3.5197 3.5197 3.6392 3.6392 3.8074 3.8074 3.9591 3.9591 3.9968 3.9968 4.2650 4.2650 4.2774 4.2774 4.3871 4.3871 4.8296 4.8296 4.8735 4.8735 4.9437 4.9437 4.9680 4.9680 5.0393 5.0393 5.1447 5.1447 5.2008 5.2008 5.8145 5.8145 5.9308 5.9308 5.9738 5.9738 6.1989 6.1989 8.1360 8.1360 8.2603 8.2603 8.5006 8.5006 8.5478 8.5478 8.5998 8.5998 8.6392 8.6392 8.6583 8.6583 8.7908 8.7908 8.8272 8.8272 9.0296 9.0296 9.0948 9.0948 9.1457 9.1457 9.3114 9.3114 9.3829 9.3829 9.4863 9.4863 9.4921 9.4921 9.5333 9.5333 9.5538 9.5538 9.6120 9.6120 9.9190 9.9190 9.9884 9.9884 10.0044 10.0044 10.7169 10.7169 10.8069 10.8069 10.8566 10.8566 10.9832 10.9832 11.0995 11.0995 11.1295 11.1295 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.9865 0.9865 0.9422 0.9422 0.1837 0.1837 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 ( 11922 PWs) bands (ev): -82.7180 -82.7180 -82.7180 -82.7180 -48.4079 -48.4079 -48.4077 -48.4077 -46.6752 -46.6752 -46.6751 -46.6751 -46.6744 -46.6744 -46.6744 -46.6744 -9.9656 -9.9656 -9.5825 -9.5825 -9.3607 -9.3607 -9.3488 -9.3488 -9.3386 -9.3386 -9.3370 -9.3370 -9.1131 -9.1131 -9.1109 -9.1109 2.5575 2.5575 2.8824 2.8824 3.1125 3.1125 3.3301 3.3301 3.3312 3.3312 3.5165 3.5165 3.6916 3.6916 3.8875 3.8875 3.9246 3.9246 3.9268 3.9268 4.2877 4.2877 4.2891 4.2891 4.5654 4.5654 4.5756 4.5756 4.6275 4.6275 4.9550 4.9550 4.9888 4.9888 5.0759 5.0759 5.0816 5.0816 5.1166 5.1166 5.5500 5.5500 5.5530 5.5530 6.2666 6.2666 6.2694 6.2694 8.1600 8.1600 8.3048 8.3048 8.3717 8.3717 8.4849 8.4849 8.6152 8.6152 8.6254 8.6254 8.7542 8.7542 8.7613 8.7613 8.9305 8.9305 8.9492 8.9492 8.9840 8.9840 9.0844 9.0844 9.2717 9.2717 9.3170 9.3170 9.4842 9.4842 9.4957 9.4957 9.5741 9.5741 9.6358 9.6358 9.6715 9.6715 9.9650 9.9650 9.9694 9.9694 10.1041 10.1041 10.4461 10.4461 10.7238 10.7238 10.7249 10.7249 10.8145 10.8145 11.0553 11.0553 11.1209 11.1209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 0.7849 0.7849 0.0378 0.0378 0.0028 0.0028 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 0.4619-0.6532 ( 11926 PWs) bands (ev): -82.7182 -82.7182 -82.7178 -82.7178 -48.4079 -48.4079 -48.4077 -48.4077 -46.6753 -46.6753 -46.6749 -46.6749 -46.6746 -46.6746 -46.6742 -46.6742 -9.7645 -9.7645 -9.7286 -9.7286 -9.5559 -9.5559 -9.3464 -9.3464 -9.3288 -9.3288 -9.2002 -9.2002 -9.1222 -9.1222 -9.1217 -9.1217 2.7440 2.7440 2.7918 2.7918 3.2835 3.2835 3.3133 3.3133 3.4024 3.4024 3.6361 3.6361 3.8183 3.8183 3.8864 3.8864 3.9592 3.9592 3.9704 3.9704 4.1304 4.1304 4.2007 4.2007 4.2460 4.2460 4.3451 4.3451 4.6516 4.6516 4.8934 4.8934 4.9993 4.9993 5.0389 5.0389 5.2542 5.2542 5.3721 5.3721 5.4242 5.4242 5.6079 5.6079 5.9945 5.9945 6.2264 6.2264 8.2186 8.2186 8.3464 8.3464 8.3846 8.3846 8.4106 8.4106 8.5630 8.5630 8.5748 8.5748 8.8334 8.8334 8.8564 8.8564 8.9344 8.9344 8.9897 8.9897 9.0337 9.0337 9.1223 9.1223 9.1826 9.1826 9.2019 9.2019 9.3994 9.3994 9.5042 9.5042 9.7562 9.7562 9.7938 9.7938 9.8028 9.8028 9.8661 9.8661 9.8743 9.8743 9.9180 9.9180 10.6668 10.6668 10.7041 10.7041 10.7462 10.7462 10.7833 10.7833 11.0191 11.0191 11.0565 11.0565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 11906 PWs) bands (ev): -82.7180 -82.7180 -82.7176 -82.7176 -48.4079 -48.4079 -48.4076 -48.4076 -46.6752 -46.6752 -46.6748 -46.6748 -46.6747 -46.6747 -46.6742 -46.6742 -9.9248 -9.9248 -9.7259 -9.7259 -9.4396 -9.4396 -9.2991 -9.2991 -9.2852 -9.2852 -9.1675 -9.1675 -9.1637 -9.1637 -9.1438 -9.1438 2.5675 2.5675 2.8285 2.8285 3.2141 3.2141 3.2361 3.2361 3.2931 3.2931 3.6724 3.6724 3.7128 3.7128 3.7716 3.7716 3.8906 3.8906 4.1154 4.1154 4.1498 4.1498 4.1671 4.1671 4.3668 4.3668 4.4808 4.4808 4.6607 4.6607 4.9781 4.9781 5.0008 5.0008 5.0479 5.0479 5.1649 5.1649 5.3974 5.3974 5.4697 5.4697 5.8712 5.8712 5.9630 5.9630 6.1497 6.1497 8.1318 8.1318 8.4079 8.4079 8.4472 8.4472 8.4848 8.4848 8.5490 8.5490 8.6117 8.6117 8.7612 8.7612 8.8306 8.8306 8.9665 8.9665 9.0005 9.0005 9.0472 9.0472 9.1839 9.1839 9.3003 9.3003 9.3833 9.3833 9.4276 9.4276 9.5084 9.5084 9.5857 9.5857 9.6045 9.6045 9.7661 9.7661 9.8015 9.8015 9.9215 9.9215 9.9563 9.9563 10.7846 10.7846 10.8130 10.8130 10.8891 10.8891 10.9104 10.9104 10.9480 10.9480 11.0506 11.0506 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.6084 0.6084 0.2805 0.2805 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 = 0.2000 0.3464-0.2449 ( 11903 PWs) bands (ev): -82.7179 -82.7179 -82.7178 -82.7178 -48.4080 -48.4080 -48.4075 -48.4075 -46.6753 -46.6753 -46.6750 -46.6750 -46.6744 -46.6744 -46.6742 -46.6742 -10.0919 -10.0919 -9.5453 -9.5453 -9.3755 -9.3755 -9.3194 -9.3194 -9.3077 -9.3077 -9.2092 -9.2092 -9.1433 -9.1433 -9.1391 -9.1391 2.3846 2.3846 2.8818 2.8818 3.0531 3.0531 3.1360 3.1360 3.1845 3.1845 3.5197 3.5197 3.6392 3.6392 3.8074 3.8074 3.9591 3.9591 3.9968 3.9968 4.2650 4.2650 4.2774 4.2774 4.3871 4.3871 4.8296 4.8296 4.8735 4.8735 4.9437 4.9437 4.9680 4.9680 5.0393 5.0393 5.1447 5.1447 5.2008 5.2008 5.8145 5.8145 5.9308 5.9308 5.9738 5.9738 6.1989 6.1989 8.1360 8.1360 8.2603 8.2603 8.5006 8.5006 8.5478 8.5478 8.5998 8.5998 8.6392 8.6392 8.6583 8.6583 8.7908 8.7908 8.8272 8.8272 9.0296 9.0296 9.0948 9.0948 9.1457 9.1457 9.3114 9.3114 9.3829 9.3829 9.4863 9.4863 9.4921 9.4921 9.5333 9.5333 9.5538 9.5538 9.6120 9.6120 9.9190 9.9190 9.9884 9.9884 10.0044 10.0044 10.7169 10.7169 10.8069 10.8069 10.8566 10.8566 10.9833 10.9833 11.0995 11.0995 11.1295 11.1295 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.9865 0.9865 0.9421 0.9421 0.1837 0.1837 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 ( 11876 PWs) bands (ev): -82.7176 -82.7176 -82.7175 -82.7175 -48.4080 -48.4080 -48.4074 -48.4074 -46.6752 -46.6752 -46.6750 -46.6750 -46.6743 -46.6743 -46.6742 -46.6742 -10.1721 -10.1721 -9.4654 -9.4654 -9.4336 -9.4336 -9.2650 -9.2650 -9.2389 -9.2389 -9.2074 -9.2074 -9.1958 -9.1958 -9.1348 -9.1348 2.2690 2.2690 2.8820 2.8820 2.9662 2.9662 3.0443 3.0443 3.0818 3.0818 3.4958 3.4958 3.4969 3.4969 3.8860 3.8860 4.0635 4.0635 4.1006 4.1006 4.1477 4.1477 4.2110 4.2110 4.3943 4.3943 4.8273 4.8273 4.8421 4.8421 5.0350 5.0350 5.0583 5.0583 5.1053 5.1053 5.1954 5.1954 5.4980 5.4980 5.7865 5.7865 5.9730 5.9730 6.0741 6.0741 6.1074 6.1074 8.1399 8.1399 8.2956 8.2956 8.4042 8.4042 8.5280 8.5280 8.6058 8.6058 8.6182 8.6182 8.6540 8.6540 8.7778 8.7778 8.9013 8.9013 8.9726 8.9726 9.1091 9.1091 9.1971 9.1971 9.2691 9.2691 9.4054 9.4054 9.4494 9.4494 9.4986 9.4986 9.5506 9.5506 9.6035 9.6035 9.7377 9.7377 9.7619 9.7619 9.9059 9.9059 10.0517 10.0517 10.8802 10.8802 10.8842 10.8842 10.9216 10.9216 11.0387 11.0387 11.0913 11.0913 11.1651 11.1651 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9535 0.9535 0.2958 0.2958 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 = 0.2000 0.3464-0.7348 ( 11888 PWs) bands (ev): -82.7177 -82.7177 -82.7176 -82.7176 -48.4078 -48.4078 -48.4076 -48.4076 -46.6752 -46.6752 -46.6748 -46.6748 -46.6746 -46.6746 -46.6742 -46.6742 -9.8825 -9.8825 -9.6070 -9.6070 -9.5315 -9.5315 -9.4593 -9.4593 -9.2088 -9.2088 -9.1891 -9.1891 -9.1549 -9.1549 -9.1280 -9.1280 2.6355 2.6355 2.8527 2.8527 3.2116 3.2116 3.3874 3.3874 3.3989 3.3989 3.6303 3.6303 3.6600 3.6600 3.7839 3.7839 3.9111 3.9111 4.0895 4.0895 4.0963 4.0963 4.2416 4.2416 4.2688 4.2688 4.5175 4.5175 4.6747 4.6747 4.7192 4.7192 5.0072 5.0072 5.0217 5.0217 5.2592 5.2592 5.4110 5.4110 5.6256 5.6256 5.8639 5.8639 5.8848 5.8848 6.0135 6.0135 8.2187 8.2187 8.3439 8.3439 8.3684 8.3684 8.5193 8.5193 8.5480 8.5480 8.5679 8.5679 8.7662 8.7662 8.9037 8.9037 8.9361 8.9361 8.9904 8.9904 9.0494 9.0494 9.1170 9.1170 9.2530 9.2530 9.2787 9.2787 9.3764 9.3764 9.4867 9.4867 9.6563 9.6563 9.7076 9.7076 9.7468 9.7468 9.8803 9.8803 9.9188 9.9188 10.0140 10.0140 10.6751 10.6751 10.7725 10.7725 10.7972 10.7972 10.8850 10.8850 10.9794 10.9794 11.1209 11.1209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0086 0.0086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 11906 PWs) bands (ev): -82.7180 -82.7180 -82.7176 -82.7176 -48.4079 -48.4079 -48.4076 -48.4076 -46.6752 -46.6752 -46.6748 -46.6748 -46.6747 -46.6747 -46.6742 -46.6742 -9.9248 -9.9248 -9.7259 -9.7259 -9.4396 -9.4396 -9.2991 -9.2991 -9.2852 -9.2852 -9.1675 -9.1675 -9.1637 -9.1637 -9.1438 -9.1438 2.5675 2.5675 2.8285 2.8285 3.2141 3.2141 3.2361 3.2361 3.2931 3.2931 3.6724 3.6724 3.7128 3.7128 3.7716 3.7716 3.8906 3.8906 4.1154 4.1154 4.1498 4.1498 4.1671 4.1671 4.3668 4.3668 4.4808 4.4808 4.6607 4.6607 4.9781 4.9781 5.0008 5.0008 5.0479 5.0479 5.1649 5.1649 5.3974 5.3974 5.4697 5.4697 5.8712 5.8712 5.9630 5.9630 6.1497 6.1497 8.1318 8.1318 8.4079 8.4079 8.4472 8.4472 8.4848 8.4848 8.5490 8.5490 8.6117 8.6117 8.7612 8.7612 8.8306 8.8306 8.9665 8.9665 9.0005 9.0005 9.0472 9.0472 9.1839 9.1839 9.3003 9.3003 9.3833 9.3833 9.4276 9.4276 9.5084 9.5084 9.5857 9.5857 9.6045 9.6045 9.7661 9.7661 9.8015 9.8015 9.9215 9.9215 9.9563 9.9563 10.7846 10.7846 10.8130 10.8130 10.8891 10.8891 10.9104 10.9104 10.9480 10.9480 11.0506 11.0506 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.6084 0.6084 0.2805 0.2805 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 = 0.2000-0.5774 0.5715 ( 11888 PWs) bands (ev): -82.7177 -82.7177 -82.7176 -82.7176 -48.4078 -48.4078 -48.4076 -48.4076 -46.6752 -46.6752 -46.6748 -46.6748 -46.6746 -46.6746 -46.6742 -46.6742 -9.8825 -9.8825 -9.6070 -9.6070 -9.5315 -9.5315 -9.4593 -9.4593 -9.2088 -9.2088 -9.1891 -9.1891 -9.1549 -9.1549 -9.1280 -9.1280 2.6355 2.6355 2.8527 2.8527 3.2116 3.2116 3.3874 3.3874 3.3989 3.3989 3.6303 3.6303 3.6600 3.6600 3.7839 3.7839 3.9111 3.9111 4.0895 4.0895 4.0963 4.0963 4.2416 4.2416 4.2688 4.2688 4.5175 4.5175 4.6747 4.6747 4.7192 4.7192 5.0072 5.0072 5.0217 5.0217 5.2592 5.2592 5.4110 5.4110 5.6256 5.6256 5.8639 5.8639 5.8848 5.8848 6.0135 6.0135 8.2186 8.2186 8.3439 8.3439 8.3684 8.3684 8.5193 8.5193 8.5480 8.5480 8.5679 8.5679 8.7662 8.7662 8.9037 8.9037 8.9361 8.9361 8.9904 8.9904 9.0494 9.0494 9.1170 9.1170 9.2530 9.2530 9.2787 9.2787 9.3764 9.3764 9.4867 9.4867 9.6563 9.6563 9.7076 9.7076 9.7468 9.7468 9.8803 9.8803 9.9188 9.9188 10.0140 10.0140 10.6751 10.6751 10.7725 10.7725 10.7972 10.7972 10.8850 10.8850 10.9794 10.9794 11.1209 11.1209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0086 0.0086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 11926 PWs) bands (ev): -82.7182 -82.7182 -82.7178 -82.7178 -48.4079 -48.4079 -48.4077 -48.4077 -46.6753 -46.6753 -46.6749 -46.6749 -46.6746 -46.6746 -46.6742 -46.6742 -9.7645 -9.7645 -9.7286 -9.7286 -9.5559 -9.5559 -9.3464 -9.3464 -9.3288 -9.3288 -9.2002 -9.2002 -9.1222 -9.1222 -9.1217 -9.1217 2.7440 2.7440 2.7918 2.7918 3.2835 3.2835 3.3133 3.3133 3.4024 3.4024 3.6361 3.6361 3.8183 3.8183 3.8864 3.8864 3.9592 3.9592 3.9704 3.9704 4.1304 4.1304 4.2007 4.2007 4.2460 4.2460 4.3451 4.3451 4.6516 4.6516 4.8934 4.8934 4.9993 4.9993 5.0389 5.0389 5.2542 5.2542 5.3721 5.3721 5.4242 5.4242 5.6079 5.6079 5.9945 5.9945 6.2264 6.2264 8.2186 8.2186 8.3464 8.3464 8.3846 8.3846 8.4106 8.4106 8.5630 8.5630 8.5748 8.5748 8.8334 8.8334 8.8564 8.8564 8.9344 8.9344 8.9897 8.9897 9.0337 9.0337 9.1223 9.1223 9.1826 9.1826 9.2019 9.2019 9.3994 9.3994 9.5042 9.5042 9.7562 9.7562 9.7938 9.7938 9.8028 9.8028 9.8661 9.8661 9.8743 9.8743 9.9180 9.9180 10.6668 10.6668 10.7041 10.7041 10.7462 10.7462 10.7833 10.7833 11.0191 11.0191 11.0565 11.0565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5917 ev ! total energy = -1065.98710099 Ry Harris-Foulkes estimate = -1065.98710099 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -459.72406123 Ry hartree contribution = 313.94220709 Ry xc contribution = -239.47943774 Ry ewald contribution = -680.72451083 Ry smearing contrib. (-TS) = -0.00129828 Ry convergence has been achieved in 27 iterations Writing output data file Fe2CoO4.save init_run : 5.01s CPU 5.15s WALL ( 1 calls) electrons : 317.16s CPU 320.93s WALL ( 1 calls) Called by init_run: wfcinit : 4.73s CPU 4.81s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 270.62s CPU 273.75s WALL ( 27 calls) sum_band : 43.70s CPU 44.03s WALL ( 27 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 28 calls) v_h : 0.01s CPU 0.01s WALL ( 28 calls) v_xc : 0.16s CPU 0.14s WALL ( 28 calls) newd : 2.42s CPU 2.45s WALL ( 28 calls) mix_rho : 0.22s CPU 0.22s WALL ( 27 calls) Called by c_bands: init_us_2 : 1.10s CPU 1.12s WALL ( 1045 calls) cegterg : 256.84s CPU 258.67s WALL ( 513 calls) Called by sum_band: sum_band:bec : 3.15s CPU 3.15s WALL ( 513 calls) addusdens : 1.09s CPU 1.10s WALL ( 27 calls) Called by *egterg: h_psi : 173.20s CPU 174.50s WALL ( 1537 calls) s_psi : 14.16s CPU 14.20s WALL ( 1537 calls) g_psi : 0.36s CPU 0.38s WALL ( 1005 calls) cdiaghg : 36.70s CPU 37.17s WALL ( 1518 calls) cegterg:over : 11.55s CPU 11.55s WALL ( 1005 calls) cegterg:upda : 8.80s CPU 8.82s WALL ( 1005 calls) cegterg:last : 4.44s CPU 4.45s WALL ( 513 calls) cdiaghg:chol : 2.29s CPU 2.32s WALL ( 1518 calls) cdiaghg:inve : 1.74s CPU 1.76s WALL ( 1518 calls) cdiaghg:para : 3.13s CPU 3.12s WALL ( 3036 calls) Called by h_psi: h_psi:vloc : 140.49s CPU 141.70s WALL ( 1537 calls) h_psi:vnl : 31.80s CPU 31.88s WALL ( 1537 calls) add_vuspsi : 16.50s CPU 16.52s WALL ( 1537 calls) General routines calbec : 21.71s CPU 21.81s WALL ( 2050 calls) fft : 0.32s CPU 0.32s WALL ( 852 calls) ffts : 0.10s CPU 0.08s WALL ( 220 calls) fftw : 162.17s CPU 163.49s WALL ( 784432 calls) interpolate : 0.16s CPU 0.17s WALL ( 220 calls) Parallel routines fft_scatter : 52.48s CPU 52.69s WALL ( 785504 calls) PWSCF : 5m28.02s CPU 5m35.79s WALL This run was terminated on: 17:19:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=