Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 9:36 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 44 12 2621 1154 176 Max 76 45 13 2627 1163 180 Sum 2725 1585 451 94473 41703 6375 bravais-lattice index = 14 lattice parameter (alat) = 11.0747 a.u. unit-cell volume = 960.4743 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 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)= 11.074741 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ni 10.00 58.69340 Ni( 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: 94473 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 41703 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 306, 124) NL pseudopotentials 0.74 Mb ( 153, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2625) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 306, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.20 Mb ( 316, 2, 124) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 103.99792, renormalised to 104.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 12.0 secs total energy = -750.18101978 Ry Harris-Foulkes estimate = -784.66352149 Ry estimated scf accuracy < 39.55250020 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 26.4 secs total energy = -758.63852871 Ry Harris-Foulkes estimate = -905.59315187 Ry estimated scf accuracy < 587.34895756 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 total cpu time spent up to now is 42.4 secs total energy = -785.16437351 Ry Harris-Foulkes estimate = -797.60381728 Ry estimated scf accuracy < 65.55298340 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 49.3 secs total energy = -786.80630546 Ry Harris-Foulkes estimate = -790.02390877 Ry estimated scf accuracy < 60.46568428 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 55.5 secs total energy = -784.35976361 Ry Harris-Foulkes estimate = -787.13886839 Ry estimated scf accuracy < 45.62742014 Ry iteration # 6 ecut= 47.00 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 61.3 secs total energy = -781.45742359 Ry Harris-Foulkes estimate = -784.93810911 Ry estimated scf accuracy < 39.41668790 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.3 total cpu time spent up to now is 67.2 secs total energy = -782.14717633 Ry Harris-Foulkes estimate = -783.93855571 Ry estimated scf accuracy < 18.73024654 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.3 total cpu time spent up to now is 73.0 secs total energy = -783.84636058 Ry Harris-Foulkes estimate = -784.10877201 Ry estimated scf accuracy < 15.36218875 Ry iteration # 9 ecut= 47.00 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 78.8 secs total energy = -783.30753674 Ry Harris-Foulkes estimate = -783.90914970 Ry estimated scf accuracy < 11.06853126 Ry iteration # 10 ecut= 47.00 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 84.5 secs total energy = -783.58954871 Ry Harris-Foulkes estimate = -783.59148329 Ry estimated scf accuracy < 0.02162598 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 4.3 total cpu time spent up to now is 98.3 secs total energy = -783.60957188 Ry Harris-Foulkes estimate = -783.68813180 Ry estimated scf accuracy < 0.42915223 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 3.0 total cpu time spent up to now is 109.3 secs total energy = -783.69700302 Ry Harris-Foulkes estimate = -783.78021178 Ry estimated scf accuracy < 3.59176208 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 115.8 secs total energy = -783.66666914 Ry Harris-Foulkes estimate = -783.71200168 Ry estimated scf accuracy < 1.40679403 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.2 total cpu time spent up to now is 122.2 secs total energy = -783.66638324 Ry Harris-Foulkes estimate = -783.68023944 Ry estimated scf accuracy < 0.19240602 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 128.4 secs total energy = -783.67562997 Ry Harris-Foulkes estimate = -783.67810008 Ry estimated scf accuracy < 0.10581970 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 134.2 secs total energy = -783.67573744 Ry Harris-Foulkes estimate = -783.67653675 Ry estimated scf accuracy < 0.01775569 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 139.9 secs total energy = -783.67635623 Ry Harris-Foulkes estimate = -783.67630072 Ry estimated scf accuracy < 0.00075485 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-07, avg # of iterations = 3.3 total cpu time spent up to now is 147.7 secs total energy = -783.67634842 Ry Harris-Foulkes estimate = -783.67659961 Ry estimated scf accuracy < 0.00805983 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 154.1 secs total energy = -783.67640236 Ry Harris-Foulkes estimate = -783.67644548 Ry estimated scf accuracy < 0.00050257 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 1.4 total cpu time spent up to now is 160.0 secs total energy = -783.67641760 Ry Harris-Foulkes estimate = -783.67642452 Ry estimated scf accuracy < 0.00007251 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-08, avg # of iterations = 2.8 total cpu time spent up to now is 167.1 secs total energy = -783.67642431 Ry Harris-Foulkes estimate = -783.67642593 Ry estimated scf accuracy < 0.00002780 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 2.9 total cpu time spent up to now is 174.0 secs total energy = -783.67642666 Ry Harris-Foulkes estimate = -783.67642681 Ry estimated scf accuracy < 0.00000053 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 186.8 secs total energy = -783.67642719 Ry Harris-Foulkes estimate = -783.67642734 Ry estimated scf accuracy < 0.00000049 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 192.6 secs total energy = -783.67642715 Ry Harris-Foulkes estimate = -783.67642721 Ry estimated scf accuracy < 0.00000025 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 199.7 secs total energy = -783.67642720 Ry Harris-Foulkes estimate = -783.67642720 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-11, avg # of iterations = 1.9 total cpu time spent up to now is 205.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -11.1007 -11.1007 -9.9060 -9.9060 -9.7714 -9.7714 -9.7674 -9.7674 -9.7673 -9.7673 -9.6711 -9.6711 -9.6668 -9.6668 -9.6667 -9.6667 1.1598 1.1598 1.8906 1.8906 1.8962 1.8962 1.8963 1.8963 2.2730 2.2730 2.6769 2.6769 2.6769 2.6769 3.6306 3.6306 3.6307 3.6307 3.6385 3.6385 3.8513 3.8513 3.8513 3.8513 4.2562 4.2562 4.2562 4.2562 4.2665 4.2665 4.3486 4.3486 4.3486 4.3486 4.3560 4.3560 5.3919 5.3919 5.4195 5.4195 5.4195 5.4195 5.8092 5.8092 5.8265 5.8265 5.8265 5.8265 6.7003 6.7003 6.7003 6.7003 7.2708 7.2708 7.2708 7.2708 7.3060 7.3060 7.3480 7.3480 7.6415 7.6415 7.6415 7.6415 7.7024 7.7024 7.8359 7.8359 7.8795 7.8795 7.8795 7.8795 7.9299 7.9299 7.9299 7.9299 8.3024 8.3024 8.3024 8.3024 8.3287 8.3287 8.5616 8.5616 8.5616 8.5616 9.7287 9.7287 9.7288 9.7288 9.7531 9.7531 9.8345 9.8345 9.8345 9.8345 9.8904 9.8904 10.2180 10.2180 10.2181 10.2181 10.2690 10.2690 10.2772 10.2772 10.2772 10.2772 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 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 0.0000 0.2449 ( 5213 PWs) bands (ev): -11.0053 -11.0053 -9.9907 -9.9907 -9.8189 -9.8189 -9.7690 -9.7690 -9.7655 -9.7655 -9.6739 -9.6739 -9.6715 -9.6715 -9.6638 -9.6638 1.3313 1.3313 2.0278 2.0278 2.0310 2.0310 2.1052 2.1052 2.2842 2.2842 2.7462 2.7462 2.7474 2.7474 3.6232 3.6232 3.6273 3.6273 3.6383 3.6383 3.7500 3.7500 3.7577 3.7577 4.1387 4.1387 4.2199 4.2199 4.2258 4.2258 4.2846 4.2846 4.3869 4.3869 4.4006 4.4006 5.1253 5.1253 5.1452 5.1452 5.3246 5.3246 5.5181 5.5181 5.7133 5.7133 5.7230 5.7230 6.9095 6.9095 6.9118 6.9118 7.2280 7.2280 7.3012 7.3012 7.3471 7.3471 7.4000 7.4000 7.6342 7.6342 7.6406 7.6406 7.6962 7.6962 7.8140 7.8140 7.8732 7.8732 7.8863 7.8863 8.0202 8.0202 8.0498 8.0498 8.2319 8.2319 8.2455 8.2455 8.4813 8.4813 8.6582 8.6582 8.6600 8.6600 9.5520 9.5520 9.5683 9.5683 9.6130 9.6130 9.6721 9.6721 9.7414 9.7414 9.7461 9.7461 10.1150 10.1150 10.1821 10.1821 10.1827 10.1827 10.3087 10.3087 10.3570 10.3570 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 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 0.0000 0.4899 ( 5219 PWs) bands (ev): -10.7684 -10.7684 -10.2683 -10.2683 -9.8069 -9.8069 -9.7671 -9.7671 -9.7620 -9.7620 -9.6920 -9.6920 -9.6802 -9.6802 -9.6798 -9.6798 1.7094 1.7094 2.2110 2.2110 2.3065 2.3065 2.3086 2.3086 2.5788 2.5788 2.9197 2.9197 2.9232 2.9232 3.3774 3.3774 3.3822 3.3822 3.6367 3.6367 3.7780 3.7780 3.7821 3.7821 3.9747 3.9747 4.1948 4.1948 4.2038 4.2038 4.2104 4.2104 4.2966 4.2966 4.3215 4.3215 4.4273 4.4273 4.7934 4.7934 4.8167 4.8167 5.6140 5.6140 5.6208 5.6208 5.6763 5.6763 7.0870 7.0870 7.1170 7.1170 7.1338 7.1338 7.3858 7.3858 7.4070 7.4070 7.4529 7.4529 7.5926 7.5926 7.6424 7.6424 7.6648 7.6648 7.7594 7.7594 7.8317 7.8317 7.9103 7.9103 8.0922 8.0922 8.1449 8.1449 8.2977 8.2977 8.3217 8.3217 8.8480 8.8480 8.8535 8.8535 8.9436 8.9436 9.2296 9.2296 9.2319 9.2319 9.2713 9.2713 9.5706 9.5706 9.6410 9.6410 9.6456 9.6456 9.6931 9.6931 10.0091 10.0091 10.0244 10.0244 10.3949 10.3949 10.4489 10.4489 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 0.9998 0.9998 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 0.2309-0.0816 ( 5213 PWs) bands (ev): -11.0053 -11.0053 -9.9906 -9.9906 -9.8190 -9.8190 -9.7689 -9.7689 -9.7655 -9.7655 -9.6739 -9.6739 -9.6715 -9.6715 -9.6639 -9.6639 1.3313 1.3313 2.0278 2.0278 2.0310 2.0310 2.1052 2.1052 2.2842 2.2842 2.7462 2.7462 2.7474 2.7474 3.6232 3.6232 3.6273 3.6273 3.6384 3.6384 3.7500 3.7500 3.7577 3.7577 4.1387 4.1387 4.2199 4.2199 4.2258 4.2258 4.2846 4.2846 4.3869 4.3869 4.4007 4.4007 5.1253 5.1253 5.1452 5.1452 5.3246 5.3246 5.5182 5.5182 5.7132 5.7132 5.7230 5.7230 6.9095 6.9095 6.9118 6.9118 7.2280 7.2280 7.3012 7.3012 7.3471 7.3471 7.4000 7.4000 7.6342 7.6342 7.6406 7.6406 7.6962 7.6962 7.8140 7.8140 7.8732 7.8732 7.8863 7.8863 8.0202 8.0202 8.0498 8.0498 8.2319 8.2319 8.2455 8.2455 8.4813 8.4813 8.6582 8.6582 8.6600 8.6600 9.5520 9.5520 9.5683 9.5683 9.6130 9.6130 9.6721 9.6721 9.7414 9.7414 9.7461 9.7461 10.1149 10.1149 10.1821 10.1821 10.1827 10.1827 10.3087 10.3087 10.3570 10.3570 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 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 0.2309 0.1633 ( 5237 PWs) bands (ev): -10.9736 -10.9736 -9.9760 -9.9760 -9.8116 -9.8116 -9.8086 -9.8086 -9.7972 -9.7972 -9.7437 -9.7437 -9.6324 -9.6324 -9.6294 -9.6294 1.3860 1.3860 2.0782 2.0782 2.1237 2.1237 2.1258 2.1258 2.2864 2.2864 2.7233 2.7233 2.8261 2.8261 3.5063 3.5063 3.5957 3.5957 3.6006 3.6006 3.7957 3.7957 3.9065 3.9065 4.0766 4.0766 4.0786 4.0786 4.3345 4.3345 4.3632 4.3632 4.3643 4.3643 4.3778 4.3778 4.8661 4.8661 5.1606 5.1606 5.3411 5.3411 5.3478 5.3478 5.7378 5.7378 5.7396 5.7396 6.8335 6.8335 7.0708 7.0708 7.2494 7.2494 7.3160 7.3160 7.3557 7.3557 7.3754 7.3754 7.6001 7.6001 7.6671 7.6671 7.7088 7.7088 7.7888 7.7888 7.8596 7.8596 7.9141 7.9141 7.9959 7.9959 8.1005 8.1005 8.2767 8.2767 8.3358 8.3358 8.3631 8.3631 8.5304 8.5304 8.8547 8.8547 9.4114 9.4114 9.4634 9.4634 9.4873 9.4873 9.7856 9.7856 9.7968 9.7968 9.8047 9.8047 9.8412 9.8412 10.1844 10.1844 10.2069 10.2069 10.3348 10.3348 10.3418 10.3418 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 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 0.2309 0.4082 ( 5222 PWs) bands (ev): -10.7778 -10.7778 -10.1621 -10.1621 -9.9135 -9.9135 -9.8202 -9.8202 -9.7871 -9.7871 -9.7127 -9.7127 -9.6322 -9.6322 -9.6246 -9.6246 1.6971 1.6971 2.2612 2.2612 2.3327 2.3327 2.3912 2.3912 2.4974 2.4974 2.8464 2.8464 2.9993 2.9993 3.2240 3.2240 3.4906 3.4906 3.5622 3.5622 3.8296 3.8296 3.8601 3.8601 3.9766 3.9766 4.1064 4.1064 4.2273 4.2273 4.2372 4.2372 4.2695 4.2695 4.3537 4.3537 4.5527 4.5527 4.5745 4.5745 5.2959 5.2959 5.3426 5.3426 5.4287 5.4287 5.7240 5.7240 7.0449 7.0449 7.2054 7.2054 7.2407 7.2407 7.2816 7.2816 7.4052 7.4052 7.4680 7.4680 7.5631 7.5631 7.6491 7.6491 7.6935 7.6935 7.7375 7.7375 7.8172 7.8172 7.8912 7.8912 8.1348 8.1348 8.1957 8.1957 8.3453 8.3453 8.3793 8.3793 8.6155 8.6155 8.6315 8.6315 9.0239 9.0239 9.0578 9.0578 9.2645 9.2645 9.3292 9.3292 9.4314 9.4314 9.6520 9.6520 9.7726 9.7726 9.7883 9.7883 10.0653 10.0653 10.1517 10.1517 10.2194 10.2194 10.3859 10.3859 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 0.9466 0.9466 0.5935 0.5935 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 0.2309-0.5715 ( 5243 PWs) bands (ev): -10.6345 -10.6345 -10.3130 -10.3130 -9.9781 -9.9781 -9.7920 -9.7920 -9.7657 -9.7657 -9.6777 -9.6777 -9.6545 -9.6545 -9.6365 -9.6365 1.8914 1.8914 2.1941 2.1941 2.4670 2.4670 2.5679 2.5679 2.6644 2.6644 3.0301 3.0301 3.0539 3.0539 3.1384 3.1384 3.3275 3.3275 3.5189 3.5189 3.6996 3.6996 3.7796 3.7796 3.8538 3.8538 4.0193 4.0193 4.1017 4.1017 4.1895 4.1895 4.2208 4.2208 4.4106 4.4106 4.5470 4.5470 4.8119 4.8119 4.9047 4.9047 5.3425 5.3425 5.4149 5.4149 5.6636 5.6636 7.0997 7.0997 7.2107 7.2107 7.2485 7.2485 7.3447 7.3447 7.3957 7.3957 7.4996 7.4996 7.5695 7.5695 7.6414 7.6414 7.6983 7.6983 7.7141 7.7141 7.7948 7.7948 7.8519 7.8519 8.1264 8.1264 8.1844 8.1844 8.4596 8.4596 8.5160 8.5160 8.6542 8.6542 8.8851 8.8851 8.9671 8.9671 9.0232 9.0232 9.0643 9.0643 9.2281 9.2281 9.5475 9.5475 9.6602 9.6602 9.6848 9.6848 9.7277 9.7277 9.8677 9.8677 10.0061 10.0061 10.2608 10.2608 10.4038 10.4038 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 0.9991 0.9991 0.9490 0.9490 0.4753 0.4753 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 ( 5228 PWs) bands (ev): -10.8591 -10.8591 -10.0918 -10.0918 -9.9441 -9.9441 -9.7419 -9.7419 -9.7362 -9.7362 -9.7086 -9.7086 -9.7058 -9.7058 -9.6207 -9.6207 1.5743 1.5743 2.1996 2.1996 2.2598 2.2598 2.3335 2.3335 2.3566 2.3566 2.8306 2.8306 2.8542 2.8542 3.4106 3.4106 3.4967 3.4967 3.7280 3.7280 3.7392 3.7392 3.7534 3.7534 3.9801 3.9801 4.1717 4.1717 4.1937 4.1937 4.2436 4.2436 4.3323 4.3323 4.4718 4.4718 4.5024 4.5024 5.0403 5.0403 5.2152 5.2152 5.4173 5.4173 5.5182 5.5182 5.6161 5.6161 7.0821 7.0821 7.1064 7.1064 7.2212 7.2212 7.2871 7.2871 7.3449 7.3449 7.4922 7.4922 7.5935 7.5935 7.6476 7.6476 7.6915 7.6915 7.7750 7.7750 7.8412 7.8412 7.8527 7.8527 8.1153 8.1153 8.1549 8.1549 8.2564 8.2564 8.4198 8.4198 8.4432 8.4432 8.8146 8.8146 8.8246 8.8246 9.2866 9.2866 9.3330 9.3330 9.4209 9.4209 9.6055 9.6055 9.6173 9.6173 9.6504 9.6504 10.0097 10.0097 10.0644 10.0644 10.0958 10.0958 10.3011 10.3011 10.3671 10.3671 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 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 0.4619-0.1633 ( 5219 PWs) bands (ev): -10.7684 -10.7684 -10.2683 -10.2683 -9.8070 -9.8070 -9.7670 -9.7670 -9.7619 -9.7619 -9.6921 -9.6921 -9.6802 -9.6802 -9.6798 -9.6798 1.7094 1.7094 2.2110 2.2110 2.3065 2.3065 2.3086 2.3086 2.5787 2.5787 2.9197 2.9197 2.9232 2.9232 3.3775 3.3775 3.3822 3.3822 3.6366 3.6366 3.7780 3.7780 3.7821 3.7821 3.9746 3.9746 4.1948 4.1948 4.2037 4.2037 4.2104 4.2104 4.2966 4.2966 4.3215 4.3215 4.4274 4.4274 4.7934 4.7934 4.8167 4.8167 5.6139 5.6139 5.6207 5.6207 5.6763 5.6763 7.0870 7.0870 7.1170 7.1170 7.1338 7.1338 7.3858 7.3858 7.4070 7.4070 7.4528 7.4528 7.5926 7.5926 7.6424 7.6424 7.6648 7.6648 7.7594 7.7594 7.8317 7.8317 7.9104 7.9104 8.0923 8.0923 8.1449 8.1449 8.2977 8.2977 8.3216 8.3216 8.8480 8.8480 8.8535 8.8535 8.9436 8.9436 9.2296 9.2296 9.2319 9.2319 9.2713 9.2713 9.5707 9.5707 9.6409 9.6409 9.6456 9.6456 9.6931 9.6931 10.0091 10.0091 10.0244 10.0244 10.3949 10.3949 10.4490 10.4490 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 0.9998 0.9998 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 0.0816 ( 5222 PWs) bands (ev): -10.7778 -10.7778 -10.1621 -10.1621 -9.9136 -9.9136 -9.8202 -9.8202 -9.7871 -9.7871 -9.7127 -9.7127 -9.6322 -9.6322 -9.6246 -9.6246 1.6971 1.6971 2.2613 2.2613 2.3327 2.3327 2.3911 2.3911 2.4974 2.4974 2.8464 2.8464 2.9993 2.9993 3.2240 3.2240 3.4906 3.4906 3.5622 3.5622 3.8296 3.8296 3.8601 3.8601 3.9766 3.9766 4.1063 4.1063 4.2273 4.2273 4.2373 4.2373 4.2695 4.2695 4.3537 4.3537 4.5528 4.5528 4.5745 4.5745 5.2959 5.2959 5.3426 5.3426 5.4287 5.4287 5.7241 5.7241 7.0449 7.0449 7.2054 7.2054 7.2407 7.2407 7.2816 7.2816 7.4052 7.4052 7.4680 7.4680 7.5631 7.5631 7.6491 7.6491 7.6935 7.6935 7.7375 7.7375 7.8172 7.8172 7.8912 7.8912 8.1348 8.1348 8.1957 8.1957 8.3453 8.3453 8.3793 8.3793 8.6155 8.6155 8.6315 8.6315 9.0239 9.0239 9.0578 9.0578 9.2645 9.2645 9.3292 9.3292 9.4314 9.4314 9.6520 9.6520 9.7726 9.7726 9.7883 9.7883 10.0653 10.0653 10.1517 10.1517 10.2194 10.2194 10.3859 10.3859 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 0.9466 0.9466 0.5935 0.5935 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 0.3266 ( 5233 PWs) bands (ev): -10.6415 -10.6415 -10.2441 -10.2441 -9.8558 -9.8558 -9.8543 -9.8543 -9.8436 -9.8436 -9.8376 -9.8376 -9.5928 -9.5928 -9.5913 -9.5913 1.8832 1.8832 2.2503 2.2503 2.4608 2.4608 2.6162 2.6162 2.6165 2.6165 2.9138 2.9138 3.0110 3.0110 3.2639 3.2639 3.5061 3.5061 3.5107 3.5107 3.8188 3.8188 3.8226 3.8226 3.8866 3.8866 3.9008 3.9008 4.1870 4.1870 4.2605 4.2605 4.2626 4.2626 4.3945 4.3945 4.4033 4.4033 4.5625 4.5625 4.9337 4.9337 4.9369 4.9369 5.8112 5.8112 5.8135 5.8135 7.0389 7.0389 7.1582 7.1582 7.3498 7.3498 7.3825 7.3825 7.4003 7.4003 7.4214 7.4214 7.5149 7.5149 7.5239 7.5239 7.7309 7.7309 7.7531 7.7531 7.8229 7.8229 7.8711 7.8711 8.2252 8.2252 8.3238 8.3238 8.4213 8.4213 8.4331 8.4331 8.5789 8.5789 8.6029 8.6029 8.7810 8.7810 9.0046 9.0046 9.0317 9.0317 9.0806 9.0806 9.4242 9.4242 9.7492 9.7492 9.7511 9.7511 9.8915 9.8915 9.9235 9.9235 10.0395 10.0395 10.3200 10.3200 10.3253 10.3253 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 0.9865 0.9865 0.9085 0.9085 0.2142 0.2142 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 ( 5222 PWs) bands (ev): -10.4651 -10.4651 -10.3917 -10.3917 -10.0313 -10.0313 -9.8435 -9.8435 -9.8288 -9.8288 -9.6994 -9.6994 -9.6099 -9.6099 -9.6044 -9.6044 2.0887 2.0887 2.1422 2.1422 2.6864 2.6864 2.6871 2.6871 2.6893 2.6893 2.9577 2.9577 3.2114 3.2114 3.2645 3.2645 3.3128 3.3128 3.3650 3.3650 3.6100 3.6100 3.7343 3.7343 3.8034 3.8034 3.8432 3.8432 4.1388 4.1388 4.1524 4.1524 4.1851 4.1851 4.4648 4.4648 4.5729 4.5729 4.7880 4.7880 4.8109 4.8109 5.0339 5.0339 5.4885 5.4885 5.7737 5.7737 7.0952 7.0952 7.2276 7.2276 7.3269 7.3269 7.3808 7.3808 7.4247 7.4247 7.4258 7.4258 7.5185 7.5185 7.5538 7.5538 7.7222 7.7222 7.7538 7.7538 7.7922 7.7922 7.8206 7.8206 8.2425 8.2425 8.3459 8.3459 8.4569 8.4569 8.4865 8.4865 8.7437 8.7437 8.7563 8.7563 8.7704 8.7704 8.8510 8.8510 8.9134 8.9134 8.9966 8.9966 9.6190 9.6190 9.6894 9.6894 9.7484 9.7484 9.8555 9.8555 9.8969 9.8969 9.9961 9.9961 10.1079 10.1079 10.3519 10.3519 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 0.9924 0.9924 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 ( 5243 PWs) bands (ev): -10.6345 -10.6345 -10.3130 -10.3130 -9.9781 -9.9781 -9.7920 -9.7920 -9.7657 -9.7657 -9.6777 -9.6777 -9.6545 -9.6545 -9.6365 -9.6365 1.8914 1.8914 2.1941 2.1941 2.4670 2.4670 2.5679 2.5679 2.6644 2.6644 3.0301 3.0301 3.0539 3.0539 3.1384 3.1384 3.3275 3.3275 3.5189 3.5189 3.6996 3.6996 3.7796 3.7796 3.8537 3.8537 4.0193 4.0193 4.1018 4.1018 4.1895 4.1895 4.2208 4.2208 4.4106 4.4106 4.5470 4.5470 4.8119 4.8119 4.9048 4.9048 5.3425 5.3425 5.4149 5.4149 5.6637 5.6637 7.0997 7.0997 7.2107 7.2107 7.2485 7.2485 7.3447 7.3447 7.3957 7.3957 7.4996 7.4996 7.5695 7.5695 7.6414 7.6414 7.6983 7.6983 7.7141 7.7141 7.7948 7.7948 7.8519 7.8519 8.1264 8.1264 8.1844 8.1844 8.4596 8.4596 8.5160 8.5160 8.6542 8.6542 8.8851 8.8851 8.9671 8.9671 9.0232 9.0232 9.0643 9.0643 9.2281 9.2281 9.5475 9.5475 9.6602 9.6602 9.6848 9.6848 9.7277 9.7277 9.8677 9.8677 10.0061 10.0061 10.2609 10.2609 10.4038 10.4038 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 0.9991 0.9991 0.9490 0.9490 0.4752 0.4752 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 ( 5222 PWs) bands (ev): -10.7778 -10.7778 -10.1621 -10.1621 -9.9136 -9.9136 -9.8201 -9.8201 -9.7871 -9.7871 -9.7127 -9.7127 -9.6323 -9.6323 -9.6245 -9.6245 1.6971 1.6971 2.2612 2.2612 2.3327 2.3327 2.3911 2.3911 2.4974 2.4974 2.8464 2.8464 2.9993 2.9993 3.2240 3.2240 3.4906 3.4906 3.5622 3.5622 3.8296 3.8296 3.8601 3.8601 3.9766 3.9766 4.1064 4.1064 4.2273 4.2273 4.2373 4.2373 4.2695 4.2695 4.3537 4.3537 4.5527 4.5527 4.5745 4.5745 5.2959 5.2959 5.3427 5.3427 5.4288 5.4288 5.7240 5.7240 7.0449 7.0449 7.2054 7.2054 7.2407 7.2407 7.2816 7.2816 7.4053 7.4053 7.4680 7.4680 7.5631 7.5631 7.6491 7.6491 7.6935 7.6935 7.7375 7.7375 7.8172 7.8172 7.8912 7.8912 8.1348 8.1348 8.1957 8.1957 8.3452 8.3452 8.3793 8.3793 8.6155 8.6155 8.6315 8.6315 9.0239 9.0239 9.0578 9.0578 9.2646 9.2646 9.3292 9.3292 9.4314 9.4314 9.6521 9.6521 9.7726 9.7726 9.7883 9.7883 10.0653 10.0653 10.1517 10.1517 10.2194 10.2194 10.3860 10.3860 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 0.9466 0.9466 0.5934 0.5934 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 0.3464-0.0000 ( 5228 PWs) bands (ev): -10.8591 -10.8591 -10.0917 -10.0917 -9.9441 -9.9441 -9.7419 -9.7419 -9.7362 -9.7362 -9.7086 -9.7086 -9.7058 -9.7058 -9.6207 -9.6207 1.5743 1.5743 2.1996 2.1996 2.2598 2.2598 2.3335 2.3335 2.3566 2.3566 2.8306 2.8306 2.8542 2.8542 3.4106 3.4106 3.4967 3.4967 3.7280 3.7280 3.7392 3.7392 3.7533 3.7533 3.9801 3.9801 4.1717 4.1717 4.1937 4.1937 4.2436 4.2436 4.3323 4.3323 4.4718 4.4718 4.5024 4.5024 5.0402 5.0402 5.2153 5.2153 5.4173 5.4173 5.5181 5.5181 5.6160 5.6160 7.0822 7.0822 7.1064 7.1064 7.2212 7.2212 7.2871 7.2871 7.3449 7.3449 7.4922 7.4922 7.5935 7.5935 7.6476 7.6476 7.6915 7.6915 7.7750 7.7750 7.8412 7.8412 7.8527 7.8527 8.1153 8.1153 8.1549 8.1549 8.2564 8.2564 8.4198 8.4198 8.4432 8.4432 8.8146 8.8146 8.8246 8.8246 9.2866 9.2866 9.3330 9.3330 9.4209 9.4209 9.6055 9.6055 9.6173 9.6173 9.6504 9.6504 10.0097 10.0097 10.0644 10.0644 10.0958 10.0958 10.3011 10.3011 10.3671 10.3671 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 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 = 0.2000 0.3464-0.7348 ( 5222 PWs) bands (ev): -10.5733 -10.5733 -10.2856 -10.2856 -10.0237 -10.0237 -9.9313 -9.9313 -9.6959 -9.6959 -9.6841 -9.6841 -9.6560 -9.6560 -9.6156 -9.6156 1.9686 1.9686 2.2177 2.2177 2.5673 2.5673 2.7000 2.7000 2.7279 2.7279 2.9908 2.9908 3.0004 3.0004 3.1366 3.1366 3.3492 3.3492 3.4701 3.4701 3.6233 3.6233 3.7629 3.7629 3.8893 3.8893 4.0192 4.0192 4.0514 4.0514 4.1686 4.1686 4.1898 4.1898 4.2801 4.2801 4.6252 4.6252 4.7751 4.7751 5.0391 5.0391 5.3409 5.3409 5.3665 5.3665 5.5012 5.5012 7.1700 7.1700 7.2332 7.2332 7.2446 7.2446 7.3658 7.3658 7.3918 7.3918 7.4905 7.4905 7.5546 7.5546 7.6061 7.6061 7.6692 7.6692 7.7409 7.7409 7.7693 7.7693 7.8537 7.8537 8.2183 8.2183 8.2728 8.2728 8.4518 8.4518 8.5441 8.5441 8.6492 8.6492 8.7147 8.7147 8.8110 8.8110 8.9447 8.9447 9.0806 9.0806 9.1301 9.1301 9.5772 9.5772 9.6410 9.6410 9.7024 9.7024 9.8451 9.8451 9.8761 9.8761 10.1127 10.1127 10.1560 10.1560 10.2680 10.2680 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 0.9998 0.9998 0.2145 0.2145 0.0072 0.0072 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 ( 5243 PWs) bands (ev): -10.6345 -10.6345 -10.3130 -10.3130 -9.9781 -9.9781 -9.7919 -9.7919 -9.7658 -9.7658 -9.6777 -9.6777 -9.6545 -9.6545 -9.6365 -9.6365 1.8914 1.8914 2.1941 2.1941 2.4670 2.4670 2.5679 2.5679 2.6644 2.6644 3.0301 3.0301 3.0539 3.0539 3.1384 3.1384 3.3275 3.3275 3.5189 3.5189 3.6996 3.6996 3.7796 3.7796 3.8537 3.8537 4.0193 4.0193 4.1018 4.1018 4.1895 4.1895 4.2208 4.2208 4.4106 4.4106 4.5470 4.5470 4.8120 4.8120 4.9048 4.9048 5.3425 5.3425 5.4150 5.4150 5.6636 5.6636 7.0997 7.0997 7.2107 7.2107 7.2485 7.2485 7.3447 7.3447 7.3957 7.3957 7.4996 7.4996 7.5695 7.5695 7.6414 7.6414 7.6983 7.6983 7.7141 7.7141 7.7948 7.7948 7.8519 7.8519 8.1264 8.1264 8.1844 8.1844 8.4596 8.4596 8.5160 8.5160 8.6542 8.6542 8.8851 8.8851 8.9671 8.9671 9.0232 9.0232 9.0643 9.0643 9.2281 9.2281 9.5475 9.5475 9.6602 9.6602 9.6848 9.6848 9.7277 9.7277 9.8677 9.8677 10.0062 10.0062 10.2609 10.2609 10.4038 10.4038 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 0.9991 0.9991 0.9490 0.9490 0.4752 0.4752 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 ( 5222 PWs) bands (ev): -10.5733 -10.5733 -10.2856 -10.2856 -10.0238 -10.0238 -9.9313 -9.9313 -9.6960 -9.6960 -9.6841 -9.6841 -9.6560 -9.6560 -9.6156 -9.6156 1.9686 1.9686 2.2177 2.2177 2.5673 2.5673 2.7000 2.7000 2.7279 2.7279 2.9909 2.9909 3.0004 3.0004 3.1366 3.1366 3.3492 3.3492 3.4701 3.4701 3.6233 3.6233 3.7629 3.7629 3.8892 3.8892 4.0192 4.0192 4.0514 4.0514 4.1686 4.1686 4.1898 4.1898 4.2802 4.2802 4.6252 4.6252 4.7751 4.7751 5.0391 5.0391 5.3409 5.3409 5.3664 5.3664 5.5012 5.5012 7.1700 7.1700 7.2332 7.2332 7.2446 7.2446 7.3658 7.3658 7.3918 7.3918 7.4905 7.4905 7.5546 7.5546 7.6061 7.6061 7.6692 7.6692 7.7409 7.7409 7.7693 7.7693 7.8537 7.8537 8.2183 8.2183 8.2728 8.2728 8.4518 8.4518 8.5441 8.5441 8.6492 8.6492 8.7147 8.7147 8.8110 8.8110 8.9447 8.9447 9.0806 9.0806 9.1300 9.1300 9.5772 9.5772 9.6410 9.6410 9.7024 9.7024 9.8451 9.8451 9.8761 9.8761 10.1127 10.1127 10.1560 10.1560 10.2680 10.2680 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 0.9998 0.9998 0.2145 0.2145 0.0072 0.0072 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 ( 5222 PWs) bands (ev): -10.4652 -10.4652 -10.3917 -10.3917 -10.0313 -10.0313 -9.8435 -9.8435 -9.8289 -9.8289 -9.6995 -9.6995 -9.6100 -9.6100 -9.6043 -9.6043 2.0887 2.0887 2.1422 2.1422 2.6863 2.6863 2.6870 2.6870 2.6892 2.6892 2.9577 2.9577 3.2114 3.2114 3.2645 3.2645 3.3127 3.3127 3.3651 3.3651 3.6100 3.6100 3.7343 3.7343 3.8035 3.8035 3.8432 3.8432 4.1388 4.1388 4.1524 4.1524 4.1851 4.1851 4.4648 4.4648 4.5730 4.5730 4.7880 4.7880 4.8108 4.8108 5.0339 5.0339 5.4885 5.4885 5.7736 5.7736 7.0952 7.0952 7.2276 7.2276 7.3269 7.3269 7.3808 7.3808 7.4247 7.4247 7.4258 7.4258 7.5185 7.5185 7.5538 7.5538 7.7222 7.7222 7.7538 7.7538 7.7922 7.7922 7.8206 7.8206 8.2425 8.2425 8.3459 8.3459 8.4569 8.4569 8.4865 8.4865 8.7438 8.7438 8.7563 8.7563 8.7704 8.7704 8.8510 8.8510 8.9134 8.9134 8.9966 8.9966 9.6190 9.6190 9.6894 9.6894 9.7484 9.7484 9.8555 9.8555 9.8969 9.8969 9.9961 9.9961 10.1079 10.1079 10.3519 10.3519 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 0.9924 0.9924 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 9.0630 ev ! total energy = -783.67642719 Ry Harris-Foulkes estimate = -783.67642720 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -166.97215190 Ry hartree contribution = 191.37576112 Ry xc contribution = -287.03662475 Ry ewald contribution = -521.04241489 Ry smearing contrib. (-TS) = -0.00099677 Ry convergence has been achieved in 26 iterations Writing output data file FexNiO2x2.save init_run : 3.28s CPU 3.40s WALL ( 1 calls) electrons : 197.95s CPU 200.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.94s CPU 2.97s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 167.37s CPU 169.32s WALL ( 26 calls) sum_band : 27.35s CPU 27.57s WALL ( 26 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 27 calls) v_h : 0.00s CPU 0.01s WALL ( 27 calls) v_xc : 0.14s CPU 0.14s WALL ( 27 calls) newd : 2.96s CPU 3.00s WALL ( 27 calls) mix_rho : 0.11s CPU 0.12s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.41s WALL ( 1007 calls) cegterg : 161.66s CPU 163.26s WALL ( 494 calls) Called by sum_band: sum_band:bec : 4.13s CPU 4.14s WALL ( 494 calls) addusdens : 1.87s CPU 1.88s WALL ( 26 calls) Called by *egterg: h_psi : 102.62s CPU 103.76s WALL ( 1685 calls) s_psi : 10.30s CPU 10.30s WALL ( 1685 calls) g_psi : 0.16s CPU 0.17s WALL ( 1172 calls) cdiaghg : 33.79s CPU 34.21s WALL ( 1666 calls) cegterg:over : 6.16s CPU 6.14s WALL ( 1172 calls) cegterg:upda : 3.84s CPU 3.88s WALL ( 1172 calls) cegterg:last : 2.62s CPU 2.65s WALL ( 551 calls) cdiaghg:chol : 2.01s CPU 2.11s WALL ( 1666 calls) cdiaghg:inve : 1.66s CPU 1.61s WALL ( 1666 calls) cdiaghg:para : 2.85s CPU 2.81s WALL ( 3332 calls) Called by h_psi: h_psi:vloc : 81.23s CPU 82.26s WALL ( 1685 calls) h_psi:vnl : 21.06s CPU 21.22s WALL ( 1685 calls) add_vuspsi : 11.38s CPU 11.51s WALL ( 1685 calls) General routines calbec : 13.43s CPU 13.51s WALL ( 2179 calls) fft : 0.29s CPU 0.31s WALL ( 821 calls) ffts : 0.04s CPU 0.05s WALL ( 212 calls) fftw : 91.27s CPU 92.45s WALL ( 744920 calls) interpolate : 0.14s CPU 0.14s WALL ( 212 calls) Parallel routines fft_scatter : 29.01s CPU 28.92s WALL ( 745953 calls) PWSCF : 3m25.56s CPU 3m29.59s WALL This run was terminated on: 18:13: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=