Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 5:45 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 77 45 12 2691 1186 180 Max 78 46 13 2695 1203 186 Sum 2773 1627 463 96905 42951 6567 bravais-lattice index = 14 lattice parameter (alat) = 11.1669 a.u. unit-cell volume = 984.6632 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 11.166941 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: 96905 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 42951 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 306, 120) NL pseudopotentials 0.74 Mb ( 153, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2693) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 306, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.16 Mb ( 316, 2, 120) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 99.99735, renormalised to 100.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 62.1 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 11.9 secs total energy = -693.19990231 Ry Harris-Foulkes estimate = -705.69846496 Ry estimated scf accuracy < 14.60707591 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 24.8 secs total energy = -698.04598270 Ry Harris-Foulkes estimate = -763.13736450 Ry estimated scf accuracy < 286.48427751 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 38.7 secs total energy = -703.63867655 Ry Harris-Foulkes estimate = -707.92379700 Ry estimated scf accuracy < 38.33932827 Ry iteration # 4 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 44.4 secs total energy = -702.21094939 Ry Harris-Foulkes estimate = -705.43250280 Ry estimated scf accuracy < 38.35326653 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 51.3 secs total energy = -704.55972157 Ry Harris-Foulkes estimate = -705.40503889 Ry estimated scf accuracy < 10.19435635 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 57.0 secs total energy = -704.78455898 Ry Harris-Foulkes estimate = -704.82931005 Ry estimated scf accuracy < 0.56304265 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 4.0 total cpu time spent up to now is 66.7 secs total energy = -704.94665165 Ry Harris-Foulkes estimate = -705.00433641 Ry estimated scf accuracy < 1.59977447 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 73.0 secs total energy = -704.81386652 Ry Harris-Foulkes estimate = -705.02917945 Ry estimated scf accuracy < 3.16066638 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 1.4 total cpu time spent up to now is 78.9 secs total energy = -704.93963098 Ry Harris-Foulkes estimate = -704.98044281 Ry estimated scf accuracy < 1.27968605 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 84.6 secs total energy = -704.95000477 Ry Harris-Foulkes estimate = -704.95792344 Ry estimated scf accuracy < 0.16003049 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.3 secs total energy = -704.95473301 Ry Harris-Foulkes estimate = -704.95557324 Ry estimated scf accuracy < 0.00883428 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 7.3 total cpu time spent up to now is 100.8 secs total energy = -704.95750850 Ry Harris-Foulkes estimate = -704.95817828 Ry estimated scf accuracy < 0.05863344 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 1.3 total cpu time spent up to now is 106.6 secs total energy = -704.95696763 Ry Harris-Foulkes estimate = -704.95772406 Ry estimated scf accuracy < 0.03501697 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 112.3 secs total energy = -704.95620128 Ry Harris-Foulkes estimate = -704.95709806 Ry estimated scf accuracy < 0.01660511 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 1.1 total cpu time spent up to now is 118.0 secs total energy = -704.95624335 Ry Harris-Foulkes estimate = -704.95649771 Ry estimated scf accuracy < 0.00098341 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-07, avg # of iterations = 5.1 total cpu time spent up to now is 127.9 secs total energy = -704.95649568 Ry Harris-Foulkes estimate = -704.95652971 Ry estimated scf accuracy < 0.00079198 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-07, avg # of iterations = 1.0 total cpu time spent up to now is 133.5 secs total energy = -704.95650621 Ry Harris-Foulkes estimate = -704.95651365 Ry estimated scf accuracy < 0.00008668 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-08, avg # of iterations = 1.4 total cpu time spent up to now is 139.4 secs total energy = -704.95650634 Ry Harris-Foulkes estimate = -704.95650950 Ry estimated scf accuracy < 0.00003355 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-08, avg # of iterations = 1.1 total cpu time spent up to now is 145.2 secs total energy = -704.95650632 Ry Harris-Foulkes estimate = -704.95650739 Ry estimated scf accuracy < 0.00000708 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-09, avg # of iterations = 4.1 total cpu time spent up to now is 155.2 secs total energy = -704.95650881 Ry Harris-Foulkes estimate = -704.95650897 Ry estimated scf accuracy < 0.00000086 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-10, avg # of iterations = 1.2 total cpu time spent up to now is 160.9 secs total energy = -704.95650882 Ry Harris-Foulkes estimate = -704.95650887 Ry estimated scf accuracy < 0.00000070 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 166.5 secs total energy = -704.95650881 Ry Harris-Foulkes estimate = -704.95650885 Ry estimated scf accuracy < 0.00000034 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 1.0 total cpu time spent up to now is 172.2 secs total energy = -704.95650882 Ry Harris-Foulkes estimate = -704.95650883 Ry estimated scf accuracy < 0.00000005 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 4.0 total cpu time spent up to now is 181.8 secs total energy = -704.95650885 Ry Harris-Foulkes estimate = -704.95650885 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 1.0 total cpu time spent up to now is 187.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5329 PWs) bands (ev): -11.2177 -11.2177 -10.1246 -10.1246 -10.0940 -10.0940 -10.0876 -10.0876 -10.0876 -10.0876 -9.9906 -9.9906 -9.9843 -9.9843 -9.9843 -9.9843 0.9481 0.9481 1.8564 1.8564 1.8677 1.8677 1.8677 1.8677 1.8931 1.8931 2.4698 2.4698 2.4698 2.4698 2.9463 2.9463 2.9464 2.9464 2.9613 2.9613 3.4847 3.4847 3.4847 3.4847 3.5046 3.5046 3.9328 3.9328 3.9328 3.9328 4.4823 4.4823 4.4833 4.4833 4.4833 4.4833 5.1671 5.1671 5.1918 5.1918 5.1918 5.1918 5.4271 5.4271 5.4325 5.4325 5.4325 5.4325 6.5611 6.5611 6.5611 6.5611 7.3454 7.3454 7.3621 7.3621 7.3621 7.3621 7.4588 7.4588 7.4588 7.4588 7.5626 7.5626 7.5626 7.5626 7.6273 7.6273 7.9488 7.9488 7.9488 7.9488 8.0330 8.0330 8.4381 8.4381 8.4381 8.4381 8.4530 8.4530 8.5978 8.5978 8.6975 8.6975 8.6975 8.6975 8.8209 8.8209 8.8209 8.8209 8.8932 8.8932 9.9328 9.9328 9.9328 9.9328 9.9495 9.9495 10.1177 10.1177 10.1177 10.1177 10.3254 10.3254 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 0.8030 0.8030 0.0027 0.0027 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5327 PWs) bands (ev): -11.1231 -11.1231 -10.2212 -10.2212 -10.1181 -10.1181 -10.0874 -10.0874 -10.0828 -10.0828 -9.9965 -9.9965 -9.9918 -9.9918 -9.9856 -9.9856 1.1182 1.1182 1.9058 1.9058 1.9863 1.9863 1.9941 1.9941 2.0403 2.0403 2.5503 2.5503 2.5505 2.5505 2.9726 2.9726 2.9856 2.9856 2.9978 2.9978 3.3646 3.3646 3.3735 3.3735 3.4109 3.4109 3.9975 3.9975 4.0007 4.0007 4.3892 4.3892 4.3957 4.3957 4.3961 4.3961 4.8882 4.8882 4.9055 4.9055 5.0029 5.0029 5.3116 5.3116 5.3388 5.3388 5.3416 5.3416 6.8046 6.8046 6.8132 6.8132 7.2504 7.2504 7.2661 7.2661 7.3278 7.3278 7.5167 7.5167 7.5601 7.5601 7.6146 7.6146 7.6392 7.6392 7.6786 7.6786 7.9469 7.9469 7.9830 7.9830 8.0681 8.0681 8.4195 8.4195 8.4313 8.4313 8.4465 8.4465 8.5479 8.5479 8.6413 8.6413 8.6585 8.6585 8.7597 8.7597 8.7750 8.7750 8.8159 8.8159 9.8713 9.8713 9.8727 9.8727 9.8930 9.8930 10.0911 10.0911 10.0992 10.0992 10.1429 10.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.1428 0.1428 0.0450 0.0450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5345 PWs) bands (ev): -10.8679 -10.8679 -10.5154 -10.5154 -10.1229 -10.1229 -10.0784 -10.0784 -10.0726 -10.0726 -10.0096 -10.0096 -10.0063 -10.0063 -9.9905 -9.9905 1.4977 1.4977 1.8981 1.8981 2.2420 2.2420 2.2499 2.2499 2.2562 2.2562 2.7587 2.7587 2.7600 2.7600 2.9995 2.9995 3.0108 3.0108 3.1332 3.1332 3.1783 3.1783 3.1847 3.1847 3.3949 3.3949 3.9727 3.9727 3.9845 3.9845 4.1366 4.1366 4.2764 4.2764 4.3223 4.3223 4.3238 4.3238 4.4758 4.4758 4.4977 4.4977 5.2064 5.2064 5.2067 5.2067 5.4813 5.4813 6.9739 6.9739 7.0375 7.0375 7.0876 7.0876 7.2914 7.2914 7.3406 7.3406 7.5622 7.5622 7.5777 7.5777 7.6424 7.6424 7.7628 7.7628 7.8007 7.8007 8.0559 8.0559 8.1231 8.1231 8.1636 8.1636 8.3937 8.3937 8.4228 8.4228 8.4419 8.4419 8.5187 8.5187 8.5492 8.5492 8.5797 8.5797 8.6504 8.6504 8.6781 8.6781 8.7521 8.7521 9.7520 9.7520 9.7891 9.7891 9.7908 9.7908 9.8085 9.8085 9.9953 9.9953 10.0027 10.0027 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 0.9993 0.9993 0.9932 0.9932 0.9392 0.9392 0.0786 0.0786 0.0111 0.0111 0.0000 0.0000 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 ( 5327 PWs) bands (ev): -11.1231 -11.1231 -10.2212 -10.2212 -10.1181 -10.1181 -10.0874 -10.0874 -10.0828 -10.0828 -9.9965 -9.9965 -9.9918 -9.9918 -9.9857 -9.9857 1.1182 1.1182 1.9058 1.9058 1.9863 1.9863 1.9941 1.9941 2.0403 2.0403 2.5503 2.5503 2.5505 2.5505 2.9726 2.9726 2.9856 2.9856 2.9978 2.9978 3.3646 3.3646 3.3735 3.3735 3.4109 3.4109 3.9975 3.9975 4.0007 4.0007 4.3892 4.3892 4.3957 4.3957 4.3961 4.3961 4.8882 4.8882 4.9055 4.9055 5.0029 5.0029 5.3116 5.3116 5.3388 5.3388 5.3416 5.3416 6.8046 6.8046 6.8132 6.8132 7.2504 7.2504 7.2661 7.2661 7.3278 7.3278 7.5167 7.5167 7.5601 7.5601 7.6146 7.6146 7.6391 7.6391 7.6786 7.6786 7.9469 7.9469 7.9830 7.9830 8.0681 8.0681 8.4195 8.4195 8.4313 8.4313 8.4465 8.4465 8.5479 8.5479 8.6413 8.6413 8.6585 8.6585 8.7597 8.7597 8.7750 8.7750 8.8159 8.8159 9.8713 9.8713 9.8727 9.8727 9.8930 9.8930 10.0911 10.0911 10.0992 10.0992 10.1429 10.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.1428 0.1428 0.0450 0.0450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5357 PWs) bands (ev): -11.0928 -11.0928 -10.1576 -10.1576 -10.1268 -10.1268 -10.1208 -10.1208 -10.1203 -10.1203 -10.0853 -10.0853 -9.9595 -9.9595 -9.9554 -9.9554 1.1715 1.1715 1.9132 1.9132 2.0104 2.0104 2.0742 2.0742 2.0796 2.0796 2.5445 2.5445 2.6097 2.6097 2.9506 2.9506 2.9593 2.9593 3.1068 3.1068 3.1618 3.1618 3.4421 3.4421 3.4507 3.4507 3.9876 3.9876 4.0405 4.0405 4.3285 4.3285 4.3310 4.3310 4.4767 4.4767 4.6331 4.6331 4.7926 4.7926 5.1603 5.1603 5.1680 5.1680 5.3793 5.3793 5.3829 5.3829 6.6692 6.6692 6.9880 6.9880 7.1960 7.1960 7.2732 7.2732 7.3357 7.3357 7.5226 7.5226 7.5652 7.5652 7.5805 7.5805 7.6436 7.6436 7.8332 7.8332 7.8797 7.8797 7.9267 7.9267 8.0734 8.0734 8.4238 8.4238 8.4270 8.4270 8.4561 8.4561 8.4995 8.4995 8.5514 8.5514 8.6276 8.6276 8.7151 8.7151 8.8830 8.8830 8.8999 8.8999 9.8103 9.8103 9.8205 9.8205 9.9429 9.9429 9.9434 9.9434 10.0217 10.0217 10.0800 10.0800 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 0.9998 0.9998 0.9920 0.9920 0.3130 0.3130 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 ( 5372 PWs) bands (ev): -10.8939 -10.8939 -10.3643 -10.3643 -10.1993 -10.1993 -10.1477 -10.1477 -10.1293 -10.1293 -10.0294 -10.0294 -9.9549 -9.9549 -9.9498 -9.9498 1.4799 1.4799 1.9464 1.9464 2.1790 2.1790 2.3156 2.3156 2.3363 2.3363 2.6904 2.6904 2.7834 2.7834 2.8830 2.8830 3.0009 3.0009 3.0238 3.0238 3.2585 3.2585 3.2957 3.2957 3.4119 3.4119 3.9253 3.9253 3.9725 3.9725 4.1105 4.1105 4.2653 4.2653 4.2995 4.2995 4.3546 4.3546 4.4295 4.4295 4.9779 4.9779 5.1341 5.1341 5.1493 5.1493 5.3507 5.3507 6.9087 6.9087 7.1084 7.1084 7.1463 7.1463 7.1864 7.1864 7.2817 7.2817 7.4767 7.4767 7.5794 7.5794 7.6763 7.6763 7.7432 7.7432 7.8592 7.8592 7.9242 7.9242 8.0009 8.0009 8.2024 8.2024 8.2745 8.2745 8.3417 8.3417 8.4807 8.4807 8.5030 8.5030 8.5336 8.5336 8.5820 8.5820 8.7948 8.7948 8.8268 8.8268 8.8708 8.8708 9.6204 9.6204 9.7042 9.7042 9.7584 9.7584 9.8898 9.8898 9.9758 9.9758 10.0110 10.0110 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 0.9998 0.9998 0.9978 0.9978 0.9289 0.9289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5367 PWs) bands (ev): -10.7027 -10.7027 -10.5703 -10.5703 -10.2632 -10.2632 -10.1345 -10.1345 -10.1019 -10.1019 -9.9831 -9.9831 -9.9775 -9.9775 -9.9543 -9.9543 1.6776 1.6776 1.9037 1.9037 2.2915 2.2915 2.3933 2.3933 2.4335 2.4335 2.7752 2.7752 2.8876 2.8876 2.9358 2.9358 2.9680 2.9680 3.1267 3.1267 3.1563 3.1563 3.1984 3.1984 3.5142 3.5142 3.5643 3.5643 3.7615 3.7615 4.0636 4.0636 4.2809 4.2809 4.3303 4.3303 4.3872 4.3872 4.5670 4.5670 4.6211 4.6211 5.0306 5.0306 5.1265 5.1265 5.3201 5.3201 6.9716 6.9716 7.0839 7.0839 7.1296 7.1296 7.2472 7.2472 7.2832 7.2832 7.4125 7.4125 7.6356 7.6356 7.7232 7.7232 7.8267 7.8267 7.8710 7.8710 7.9069 7.9069 8.0403 8.0403 8.2159 8.2159 8.2448 8.2448 8.3638 8.3638 8.4633 8.4633 8.5208 8.5208 8.5978 8.5978 8.6358 8.6358 8.6625 8.6625 8.8170 8.8170 8.8250 8.8250 9.6766 9.6766 9.7141 9.7141 9.7772 9.7772 9.8058 9.8058 9.8511 9.8511 9.9622 9.9622 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 0.9991 0.9991 0.8032 0.8032 0.2006 0.2006 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 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 ( 5342 PWs) bands (ev): -10.9756 -10.9756 -10.2771 -10.2771 -10.2671 -10.2671 -10.1033 -10.1033 -10.0501 -10.0501 -10.0319 -10.0319 -9.9985 -9.9985 -9.9457 -9.9457 1.3595 1.3595 1.9319 1.9319 2.1506 2.1506 2.1791 2.1791 2.2541 2.2541 2.6479 2.6479 2.6630 2.6630 2.9286 2.9286 3.0649 3.0649 3.1595 3.1595 3.1716 3.1716 3.2091 3.2091 3.4036 3.4036 3.9454 3.9454 3.9634 3.9634 4.3012 4.3012 4.3342 4.3342 4.3422 4.3422 4.4149 4.4149 4.6010 4.6010 4.9687 4.9687 5.1826 5.1826 5.2487 5.2487 5.2571 5.2571 6.9584 6.9584 7.0757 7.0757 7.1806 7.1806 7.1923 7.1923 7.2595 7.2595 7.4391 7.4391 7.5269 7.5269 7.6845 7.6845 7.7554 7.7554 7.8288 7.8288 7.9281 7.9281 8.0753 8.0753 8.1462 8.1462 8.3469 8.3469 8.3995 8.3995 8.4870 8.4870 8.5138 8.5138 8.5311 8.5311 8.6214 8.6214 8.6775 8.6775 8.7170 8.7170 8.8950 8.8950 9.7796 9.7796 9.7888 9.7888 9.8352 9.8352 9.9412 9.9412 9.9698 9.9698 10.0944 10.0944 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 0.9999 0.9999 0.9995 0.9995 0.9982 0.9982 0.4181 0.4181 0.0116 0.0116 0.0006 0.0006 0.0000 0.0000 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 ( 5345 PWs) bands (ev): -10.8679 -10.8679 -10.5154 -10.5154 -10.1229 -10.1229 -10.0784 -10.0784 -10.0726 -10.0726 -10.0096 -10.0096 -10.0063 -10.0063 -9.9905 -9.9905 1.4977 1.4977 1.8981 1.8981 2.2420 2.2420 2.2499 2.2499 2.2562 2.2562 2.7587 2.7587 2.7600 2.7600 2.9995 2.9995 3.0108 3.0108 3.1332 3.1332 3.1783 3.1783 3.1847 3.1847 3.3949 3.3949 3.9727 3.9727 3.9846 3.9846 4.1366 4.1366 4.2764 4.2764 4.3223 4.3223 4.3238 4.3238 4.4758 4.4758 4.4977 4.4977 5.2064 5.2064 5.2067 5.2067 5.4813 5.4813 6.9738 6.9738 7.0375 7.0375 7.0876 7.0876 7.2914 7.2914 7.3406 7.3406 7.5622 7.5622 7.5777 7.5777 7.6424 7.6424 7.7628 7.7628 7.8007 7.8007 8.0559 8.0559 8.1231 8.1231 8.1636 8.1636 8.3937 8.3937 8.4228 8.4228 8.4419 8.4419 8.5187 8.5187 8.5492 8.5492 8.5797 8.5797 8.6504 8.6504 8.6781 8.6781 8.7521 8.7521 9.7520 9.7520 9.7891 9.7891 9.7908 9.7908 9.8085 9.8085 9.9953 9.9953 10.0027 10.0027 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 0.9993 0.9993 0.9932 0.9932 0.9392 0.9392 0.0786 0.0786 0.0111 0.0111 0.0000 0.0000 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 ( 5372 PWs) bands (ev): -10.8939 -10.8939 -10.3643 -10.3643 -10.1993 -10.1993 -10.1477 -10.1477 -10.1293 -10.1293 -10.0294 -10.0294 -9.9549 -9.9549 -9.9498 -9.9498 1.4799 1.4799 1.9464 1.9464 2.1790 2.1790 2.3156 2.3156 2.3363 2.3363 2.6904 2.6904 2.7834 2.7834 2.8830 2.8830 3.0009 3.0009 3.0238 3.0238 3.2585 3.2585 3.2957 3.2957 3.4119 3.4119 3.9253 3.9253 3.9725 3.9725 4.1105 4.1105 4.2653 4.2653 4.2995 4.2995 4.3546 4.3546 4.4295 4.4295 4.9779 4.9779 5.1341 5.1341 5.1493 5.1493 5.3507 5.3507 6.9087 6.9087 7.1084 7.1084 7.1463 7.1463 7.1864 7.1864 7.2817 7.2817 7.4767 7.4767 7.5794 7.5794 7.6763 7.6763 7.7432 7.7432 7.8592 7.8592 7.9242 7.9242 8.0009 8.0009 8.2024 8.2024 8.2745 8.2745 8.3417 8.3417 8.4807 8.4807 8.5030 8.5030 8.5336 8.5336 8.5820 8.5820 8.7948 8.7948 8.8268 8.8268 8.8708 8.8708 9.6204 9.6204 9.7042 9.7042 9.7584 9.7584 9.8898 9.8898 9.9758 9.9758 10.0110 10.0110 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 0.9998 0.9998 0.9978 0.9978 0.9289 0.9289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5378 PWs) bands (ev): -10.7685 -10.7685 -10.3819 -10.3819 -10.1928 -10.1928 -10.1813 -10.1813 -10.1621 -10.1621 -10.1605 -10.1605 -9.9251 -9.9251 -9.9231 -9.9231 1.6579 1.6579 1.9791 1.9791 2.1960 2.1960 2.4993 2.4993 2.5025 2.5025 2.5894 2.5894 2.8684 2.8684 2.9430 2.9430 2.9488 2.9488 3.0287 3.0287 3.3156 3.3156 3.3174 3.3174 3.6343 3.6343 3.6884 3.6884 3.7161 3.7161 4.0448 4.0448 4.2605 4.2605 4.2972 4.2972 4.3033 4.3033 4.4072 4.4072 4.7878 4.7878 4.7900 4.7900 5.4025 5.4025 5.4067 5.4067 6.9032 6.9032 7.0655 7.0655 7.1419 7.1419 7.1899 7.1899 7.2623 7.2623 7.3450 7.3450 7.6393 7.6393 7.6408 7.6408 7.7564 7.7564 7.8078 7.8078 7.9191 7.9191 7.9360 7.9360 8.0026 8.0026 8.2841 8.2841 8.4647 8.4647 8.5166 8.5166 8.5462 8.5462 8.5750 8.5750 8.6189 8.6189 8.8361 8.8361 8.8500 8.8500 9.0077 9.0077 9.3422 9.3422 9.5927 9.5927 9.5933 9.5933 9.6746 9.6746 9.9572 9.9572 10.0030 10.0030 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 0.9994 0.9994 0.9945 0.9945 0.9561 0.9561 0.4649 0.4649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5356 PWs) bands (ev): -10.5386 -10.5386 -10.5307 -10.5307 -10.4193 -10.4193 -10.1801 -10.1801 -10.1505 -10.1505 -10.0186 -10.0186 -9.9358 -9.9358 -9.9332 -9.9332 1.8602 1.8602 1.8928 1.8928 2.3456 2.3456 2.3667 2.3667 2.5731 2.5731 2.7947 2.7947 2.9110 2.9110 2.9363 2.9363 3.1177 3.1177 3.1386 3.1386 3.2251 3.2251 3.2416 3.2416 3.2750 3.2750 3.4511 3.4511 3.7339 3.7339 3.9379 3.9379 4.3012 4.3012 4.3379 4.3379 4.4736 4.4736 4.5744 4.5744 4.6221 4.6221 4.7999 4.7999 5.1311 5.1311 5.3502 5.3502 7.0431 7.0431 7.0823 7.0823 7.1123 7.1123 7.1512 7.1512 7.2590 7.2590 7.2768 7.2768 7.6918 7.6918 7.7017 7.7017 7.7442 7.7442 7.7888 7.7888 7.8694 7.8694 8.0197 8.0197 8.0971 8.0971 8.1285 8.1285 8.4340 8.4340 8.5500 8.5500 8.6559 8.6559 8.6935 8.6935 8.7076 8.7076 8.7713 8.7713 8.7861 8.7861 8.8145 8.8145 9.5402 9.5402 9.5766 9.5766 9.6183 9.6183 9.6566 9.6566 9.9106 9.9106 9.9535 9.9535 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 0.9928 0.9928 0.0539 0.0539 0.0036 0.0036 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5367 PWs) bands (ev): -10.7027 -10.7027 -10.5703 -10.5703 -10.2632 -10.2632 -10.1345 -10.1345 -10.1019 -10.1019 -9.9831 -9.9831 -9.9775 -9.9775 -9.9543 -9.9543 1.6776 1.6776 1.9037 1.9037 2.2915 2.2915 2.3933 2.3933 2.4335 2.4335 2.7752 2.7752 2.8876 2.8876 2.9358 2.9358 2.9680 2.9680 3.1267 3.1267 3.1563 3.1563 3.1984 3.1984 3.5142 3.5142 3.5643 3.5643 3.7615 3.7615 4.0636 4.0636 4.2809 4.2809 4.3303 4.3303 4.3872 4.3872 4.5670 4.5670 4.6211 4.6211 5.0306 5.0306 5.1265 5.1265 5.3201 5.3201 6.9716 6.9716 7.0839 7.0839 7.1296 7.1296 7.2472 7.2472 7.2832 7.2832 7.4125 7.4125 7.6356 7.6356 7.7232 7.7232 7.8267 7.8267 7.8710 7.8710 7.9069 7.9069 8.0403 8.0403 8.2159 8.2159 8.2448 8.2448 8.3638 8.3638 8.4633 8.4633 8.5208 8.5208 8.5978 8.5978 8.6358 8.6358 8.6625 8.6625 8.8170 8.8170 8.8250 8.8250 9.6766 9.6766 9.7141 9.7141 9.7772 9.7772 9.8058 9.8058 9.8511 9.8511 9.9622 9.9622 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 0.9991 0.9991 0.8032 0.8032 0.2006 0.2006 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 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 ( 5372 PWs) bands (ev): -10.8939 -10.8939 -10.3643 -10.3643 -10.1993 -10.1993 -10.1477 -10.1477 -10.1293 -10.1293 -10.0294 -10.0294 -9.9549 -9.9549 -9.9498 -9.9498 1.4799 1.4799 1.9464 1.9464 2.1790 2.1790 2.3156 2.3156 2.3363 2.3363 2.6904 2.6904 2.7834 2.7834 2.8830 2.8830 3.0009 3.0009 3.0238 3.0238 3.2585 3.2585 3.2957 3.2957 3.4119 3.4119 3.9253 3.9253 3.9725 3.9725 4.1105 4.1105 4.2653 4.2653 4.2995 4.2995 4.3546 4.3546 4.4295 4.4295 4.9779 4.9779 5.1341 5.1341 5.1493 5.1493 5.3507 5.3507 6.9087 6.9087 7.1084 7.1084 7.1463 7.1463 7.1864 7.1864 7.2817 7.2817 7.4767 7.4767 7.5794 7.5794 7.6763 7.6763 7.7432 7.7432 7.8592 7.8592 7.9242 7.9242 8.0009 8.0009 8.2024 8.2024 8.2745 8.2745 8.3417 8.3417 8.4807 8.4807 8.5030 8.5030 8.5336 8.5336 8.5820 8.5820 8.7948 8.7948 8.8268 8.8268 8.8708 8.8708 9.6204 9.6204 9.7042 9.7042 9.7584 9.7584 9.8898 9.8898 9.9758 9.9758 10.0110 10.0110 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 0.9998 0.9998 0.9978 0.9978 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5342 PWs) bands (ev): -10.9756 -10.9756 -10.2771 -10.2771 -10.2671 -10.2671 -10.1033 -10.1033 -10.0501 -10.0501 -10.0318 -10.0318 -9.9985 -9.9985 -9.9457 -9.9457 1.3595 1.3595 1.9319 1.9319 2.1506 2.1506 2.1791 2.1791 2.2541 2.2541 2.6479 2.6479 2.6630 2.6630 2.9286 2.9286 3.0649 3.0649 3.1595 3.1595 3.1716 3.1716 3.2091 3.2091 3.4036 3.4036 3.9454 3.9454 3.9634 3.9634 4.3012 4.3012 4.3342 4.3342 4.3422 4.3422 4.4149 4.4149 4.6010 4.6010 4.9687 4.9687 5.1826 5.1826 5.2487 5.2487 5.2570 5.2570 6.9584 6.9584 7.0757 7.0757 7.1806 7.1806 7.1923 7.1923 7.2595 7.2595 7.4391 7.4391 7.5269 7.5269 7.6845 7.6845 7.7554 7.7554 7.8288 7.8288 7.9281 7.9281 8.0753 8.0753 8.1462 8.1462 8.3469 8.3469 8.3995 8.3995 8.4870 8.4870 8.5138 8.5138 8.5311 8.5311 8.6214 8.6214 8.6775 8.6775 8.7170 8.7170 8.8950 8.8950 9.7796 9.7796 9.7888 9.7888 9.8352 9.8352 9.9412 9.9412 9.9698 9.9698 10.0944 10.0944 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 0.9999 0.9999 0.9995 0.9995 0.9982 0.9982 0.4182 0.4182 0.0116 0.0116 0.0006 0.0006 0.0000 0.0000 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 ( 5354 PWs) bands (ev): -10.6748 -10.6748 -10.3882 -10.3882 -10.3770 -10.3770 -10.3148 -10.3148 -10.0301 -10.0301 -10.0090 -10.0090 -9.9644 -9.9644 -9.9411 -9.9411 1.7452 1.7452 1.9488 1.9488 2.2772 2.2772 2.4548 2.4548 2.5683 2.5683 2.7799 2.7799 2.8181 2.8181 2.9309 2.9309 2.9834 2.9834 3.1461 3.1461 3.1536 3.1536 3.2723 3.2723 3.3653 3.3653 3.6016 3.6016 3.7362 3.7362 3.8601 3.8601 4.3027 4.3027 4.3122 4.3122 4.4628 4.4628 4.5975 4.5975 4.8281 4.8281 5.0007 5.0007 5.0407 5.0407 5.1601 5.1601 7.0424 7.0424 7.0898 7.0898 7.1324 7.1324 7.1975 7.1975 7.2246 7.2246 7.3088 7.3088 7.6309 7.6309 7.7012 7.7012 7.8119 7.8119 7.8790 7.8790 7.9263 7.9263 7.9946 7.9946 8.0566 8.0566 8.1955 8.1955 8.4020 8.4020 8.5255 8.5255 8.5958 8.5958 8.6046 8.6046 8.6542 8.6542 8.7453 8.7453 8.8105 8.8105 8.9086 8.9086 9.5635 9.5635 9.6586 9.6586 9.6801 9.6801 9.7631 9.7631 9.8775 9.8775 10.0153 10.0153 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 0.9988 0.9988 0.8259 0.8259 0.7132 0.7132 0.0608 0.0608 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5367 PWs) bands (ev): -10.7027 -10.7027 -10.5703 -10.5703 -10.2632 -10.2632 -10.1345 -10.1345 -10.1019 -10.1019 -9.9831 -9.9831 -9.9775 -9.9775 -9.9543 -9.9543 1.6776 1.6776 1.9037 1.9037 2.2915 2.2915 2.3933 2.3933 2.4335 2.4335 2.7752 2.7752 2.8876 2.8876 2.9358 2.9358 2.9680 2.9680 3.1266 3.1266 3.1563 3.1563 3.1984 3.1984 3.5142 3.5142 3.5643 3.5643 3.7615 3.7615 4.0636 4.0636 4.2809 4.2809 4.3303 4.3303 4.3872 4.3872 4.5670 4.5670 4.6211 4.6211 5.0306 5.0306 5.1265 5.1265 5.3201 5.3201 6.9716 6.9716 7.0839 7.0839 7.1296 7.1296 7.2472 7.2472 7.2832 7.2832 7.4125 7.4125 7.6356 7.6356 7.7232 7.7232 7.8267 7.8267 7.8710 7.8710 7.9069 7.9069 8.0403 8.0403 8.2159 8.2159 8.2448 8.2448 8.3638 8.3638 8.4633 8.4633 8.5208 8.5208 8.5978 8.5978 8.6358 8.6358 8.6625 8.6625 8.8170 8.8170 8.8250 8.8250 9.6766 9.6766 9.7141 9.7141 9.7772 9.7772 9.8058 9.8058 9.8511 9.8511 9.9622 9.9622 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 0.9991 0.9991 0.8032 0.8032 0.2006 0.2006 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 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 ( 5354 PWs) bands (ev): -10.6748 -10.6748 -10.3882 -10.3882 -10.3770 -10.3770 -10.3148 -10.3148 -10.0301 -10.0301 -10.0090 -10.0090 -9.9644 -9.9644 -9.9411 -9.9411 1.7452 1.7452 1.9488 1.9488 2.2772 2.2772 2.4548 2.4548 2.5683 2.5683 2.7799 2.7799 2.8181 2.8181 2.9309 2.9309 2.9834 2.9834 3.1461 3.1461 3.1536 3.1536 3.2723 3.2723 3.3653 3.3653 3.6016 3.6016 3.7362 3.7362 3.8601 3.8601 4.3027 4.3027 4.3122 4.3122 4.4628 4.4628 4.5975 4.5975 4.8281 4.8281 5.0007 5.0007 5.0407 5.0407 5.1601 5.1601 7.0424 7.0424 7.0898 7.0898 7.1324 7.1324 7.1975 7.1975 7.2246 7.2246 7.3088 7.3088 7.6309 7.6309 7.7012 7.7012 7.8119 7.8119 7.8790 7.8790 7.9263 7.9263 7.9946 7.9946 8.0566 8.0566 8.1955 8.1955 8.4020 8.4020 8.5255 8.5255 8.5958 8.5958 8.6045 8.6045 8.6542 8.6542 8.7453 8.7453 8.8105 8.8105 8.9086 8.9086 9.5635 9.5635 9.6586 9.6586 9.6801 9.6801 9.7631 9.7631 9.8775 9.8775 10.0153 10.0153 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 0.9988 0.9988 0.8259 0.8259 0.7133 0.7133 0.0608 0.0608 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5356 PWs) bands (ev): -10.5387 -10.5387 -10.5307 -10.5307 -10.4193 -10.4193 -10.1801 -10.1801 -10.1505 -10.1505 -10.0186 -10.0186 -9.9358 -9.9358 -9.9332 -9.9332 1.8602 1.8602 1.8928 1.8928 2.3456 2.3456 2.3667 2.3667 2.5731 2.5731 2.7947 2.7947 2.9110 2.9110 2.9363 2.9363 3.1177 3.1177 3.1386 3.1386 3.2251 3.2251 3.2416 3.2416 3.2750 3.2750 3.4512 3.4512 3.7339 3.7339 3.9379 3.9379 4.3012 4.3012 4.3379 4.3379 4.4736 4.4736 4.5744 4.5744 4.6221 4.6221 4.7999 4.7999 5.1311 5.1311 5.3502 5.3502 7.0431 7.0431 7.0823 7.0823 7.1123 7.1123 7.1512 7.1512 7.2590 7.2590 7.2768 7.2768 7.6918 7.6918 7.7017 7.7017 7.7442 7.7442 7.7888 7.7888 7.8694 7.8694 8.0197 8.0197 8.0971 8.0971 8.1285 8.1285 8.4341 8.4341 8.5500 8.5500 8.6559 8.6559 8.6935 8.6935 8.7076 8.7076 8.7713 8.7713 8.7861 8.7861 8.8145 8.8145 9.5402 9.5402 9.5766 9.5766 9.6183 9.6183 9.6566 9.6566 9.9106 9.9106 9.9535 9.9535 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 0.9928 0.9928 0.0539 0.0539 0.0036 0.0036 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.6169 ev ! total energy = -704.95650884 Ry Harris-Foulkes estimate = -704.95650885 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -111.09939043 Ry hartree contribution = 154.07825852 Ry xc contribution = -264.88347749 Ry ewald contribution = -483.05032966 Ry smearing contrib. (-TS) = -0.00156977 Ry convergence has been achieved in 25 iterations Writing output data file Fe2NiO4.save init_run : 3.30s CPU 3.45s WALL ( 1 calls) electrons : 179.50s CPU 181.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 3.02s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 150.32s CPU 152.24s WALL ( 25 calls) sum_band : 26.02s CPU 26.27s WALL ( 25 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 26 calls) v_h : 0.00s CPU 0.01s WALL ( 26 calls) v_xc : 0.14s CPU 0.13s WALL ( 26 calls) newd : 2.90s CPU 2.93s WALL ( 26 calls) mix_rho : 0.13s CPU 0.12s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.40s WALL ( 969 calls) cegterg : 144.64s CPU 146.08s WALL ( 475 calls) Called by sum_band: sum_band:bec : 3.97s CPU 3.97s WALL ( 475 calls) addusdens : 1.86s CPU 1.86s WALL ( 25 calls) Called by *egterg: h_psi : 92.56s CPU 93.43s WALL ( 1564 calls) s_psi : 9.02s CPU 9.01s WALL ( 1564 calls) g_psi : 0.14s CPU 0.15s WALL ( 1070 calls) cdiaghg : 31.02s CPU 31.48s WALL ( 1545 calls) cegterg:over : 5.06s CPU 4.98s WALL ( 1070 calls) cegterg:upda : 3.37s CPU 3.48s WALL ( 1070 calls) cegterg:last : 1.96s CPU 1.92s WALL ( 495 calls) cdiaghg:chol : 1.92s CPU 1.95s WALL ( 1545 calls) cdiaghg:inve : 1.33s CPU 1.40s WALL ( 1545 calls) cdiaghg:para : 2.53s CPU 2.58s WALL ( 3090 calls) Called by h_psi: h_psi:vloc : 73.39s CPU 74.20s WALL ( 1564 calls) h_psi:vnl : 18.90s CPU 18.93s WALL ( 1564 calls) add_vuspsi : 10.10s CPU 10.07s WALL ( 1564 calls) General routines calbec : 12.42s CPU 12.55s WALL ( 2039 calls) fft : 0.25s CPU 0.29s WALL ( 790 calls) ffts : 0.04s CPU 0.05s WALL ( 204 calls) fftw : 83.30s CPU 84.12s WALL ( 661608 calls) interpolate : 0.14s CPU 0.13s WALL ( 204 calls) Parallel routines fft_scatter : 25.04s CPU 25.37s WALL ( 662602 calls) PWSCF : 3m 6.98s CPU 3m10.67s WALL This run was terminated on: 18: 8:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=