Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 5:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 43 12 2581 1128 172 Max 76 44 13 2584 1141 177 Sum 2713 1561 439 92937 40857 6231 bravais-lattice index = 14 lattice parameter (alat) = 11.0053 a.u. unit-cell volume = 942.5091 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 11.005257 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 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: 92937 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 40857 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 288, 106) NL pseudopotentials 0.69 Mb ( 144, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2582) G-vector shells 0.00 Mb ( 580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.86 Mb ( 288, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.02 Mb ( 316, 2, 106) 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 87.99675, renormalised to 88.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 60.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 10.8 secs total energy = -525.23425423 Ry Harris-Foulkes estimate = -527.36096119 Ry estimated scf accuracy < 3.16359683 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 3.1 total cpu time spent up to now is 20.5 secs total energy = -523.14948244 Ry Harris-Foulkes estimate = -529.40822828 Ry estimated scf accuracy < 20.61416566 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 4.3 total cpu time spent up to now is 28.2 secs total energy = -526.44361769 Ry Harris-Foulkes estimate = -528.03197884 Ry estimated scf accuracy < 6.47431849 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 3.1 total cpu time spent up to now is 34.7 secs total energy = -527.14456217 Ry Harris-Foulkes estimate = -527.19608462 Ry estimated scf accuracy < 0.38510241 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 4.7 total cpu time spent up to now is 42.5 secs total energy = -526.81406268 Ry Harris-Foulkes estimate = -527.42322945 Ry estimated scf accuracy < 18.13384649 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 2.1 total cpu time spent up to now is 48.0 secs total energy = -527.19641958 Ry Harris-Foulkes estimate = -527.22454244 Ry estimated scf accuracy < 0.42767161 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 52.9 secs total energy = -527.21115899 Ry Harris-Foulkes estimate = -527.21542303 Ry estimated scf accuracy < 0.03076472 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 4.9 total cpu time spent up to now is 59.8 secs total energy = -527.21321370 Ry Harris-Foulkes estimate = -527.21574514 Ry estimated scf accuracy < 0.02909473 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs total energy = -527.21168194 Ry Harris-Foulkes estimate = -527.21404524 Ry estimated scf accuracy < 0.01801582 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 2.0 total cpu time spent up to now is 70.1 secs total energy = -527.21311533 Ry Harris-Foulkes estimate = -527.21322748 Ry estimated scf accuracy < 0.00463136 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-06, avg # of iterations = 3.1 total cpu time spent up to now is 75.8 secs total energy = -527.21323370 Ry Harris-Foulkes estimate = -527.21335535 Ry estimated scf accuracy < 0.00307782 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-06, avg # of iterations = 1.3 total cpu time spent up to now is 80.8 secs total energy = -527.21332068 Ry Harris-Foulkes estimate = -527.21335003 Ry estimated scf accuracy < 0.00128767 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 2.8 total cpu time spent up to now is 86.3 secs total energy = -527.21331953 Ry Harris-Foulkes estimate = -527.21338312 Ry estimated scf accuracy < 0.00086858 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-07, avg # of iterations = 1.1 total cpu time spent up to now is 91.3 secs total energy = -527.21335806 Ry Harris-Foulkes estimate = -527.21336592 Ry estimated scf accuracy < 0.00008196 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 4.4 total cpu time spent up to now is 100.8 secs total energy = -527.21339745 Ry Harris-Foulkes estimate = -527.21339877 Ry estimated scf accuracy < 0.00001368 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 106.2 secs total energy = -527.21339232 Ry Harris-Foulkes estimate = -527.21339964 Ry estimated scf accuracy < 0.00002012 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.7 total cpu time spent up to now is 112.5 secs total energy = -527.21339464 Ry Harris-Foulkes estimate = -527.21339509 Ry estimated scf accuracy < 0.00000185 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 3.2 total cpu time spent up to now is 120.7 secs total energy = -527.21339506 Ry Harris-Foulkes estimate = -527.21339556 Ry estimated scf accuracy < 0.00000143 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 125.6 secs total energy = -527.21339482 Ry Harris-Foulkes estimate = -527.21339510 Ry estimated scf accuracy < 0.00000053 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 133.7 secs total energy = -527.21339514 Ry Harris-Foulkes estimate = -527.21339520 Ry estimated scf accuracy < 0.00000020 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 138.6 secs total energy = -527.21339513 Ry Harris-Foulkes estimate = -527.21339515 Ry estimated scf accuracy < 0.00000010 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 3.1 total cpu time spent up to now is 144.6 secs total energy = -527.21339512 Ry Harris-Foulkes estimate = -527.21339514 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 3.9 total cpu time spent up to now is 153.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5065 PWs) bands (ev): -11.8965 -11.8965 -10.8556 -10.8556 -10.1349 -10.1349 -10.1289 -10.1289 -10.1289 -10.1289 -9.9504 -9.9504 -9.9447 -9.9447 -9.9447 -9.9447 -0.4715 -0.4715 0.3370 0.3370 1.4516 1.4516 1.4544 1.4544 1.4544 1.4544 3.0621 3.0621 3.0621 3.0621 3.3355 3.3355 3.3355 3.3355 3.3369 3.3369 3.8307 3.8307 3.8478 3.8478 3.8478 3.8478 5.2515 5.2515 5.2515 5.2515 5.5419 5.5419 5.5463 5.5463 5.5463 5.5463 5.7542 5.7542 5.7774 5.7774 5.7774 5.7774 6.1946 6.1946 6.2311 6.2311 6.2311 6.2311 7.8120 7.8120 8.3928 8.3928 8.3928 8.3928 9.0295 9.0295 9.0295 9.0295 9.1131 9.1131 10.0157 10.0157 10.0157 10.0157 10.0228 10.0228 10.0456 10.0456 10.1060 10.1060 10.1060 10.1060 10.4265 10.4265 10.4265 10.4265 10.9283 10.9283 10.9283 10.9283 10.9449 10.9449 11.0042 11.0042 11.0042 11.0042 11.0171 11.0171 11.8124 11.8124 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 0.9999 0.9999 0.9912 0.9912 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5126 PWs) bands (ev): -11.8030 -11.8030 -10.9212 -10.9212 -10.2312 -10.2312 -10.1177 -10.1177 -10.1137 -10.1137 -9.9685 -9.9685 -9.9645 -9.9645 -9.9176 -9.9176 -0.2399 -0.2399 0.3903 0.3903 1.6359 1.6359 1.6375 1.6375 1.6834 1.6834 2.9327 2.9327 3.0924 3.0924 3.0943 3.0943 3.2321 3.2321 3.2358 3.2358 3.8432 3.8432 3.9180 3.9180 3.9273 3.9273 5.1309 5.1309 5.1327 5.1327 5.3694 5.3694 5.3934 5.3934 5.3982 5.3982 5.6131 5.6131 5.6309 5.6309 5.6654 5.6654 5.9737 5.9737 6.2004 6.2004 6.2195 6.2195 8.0140 8.0140 8.5669 8.5669 8.5672 8.5672 9.0646 9.0646 9.0860 9.0860 9.1603 9.1603 9.8581 9.8581 9.9078 9.9078 9.9388 9.9388 10.0259 10.0259 10.0830 10.0830 10.1311 10.1311 10.4510 10.4510 10.4538 10.4538 10.7942 10.7942 10.8001 10.8001 10.8172 10.8172 10.8898 10.8898 10.9339 10.9339 10.9438 10.9438 12.3925 12.3925 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 0.9984 0.9984 0.9469 0.9469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5117 PWs) bands (ev): -11.5832 -11.5832 -11.0920 -11.0920 -10.3892 -10.3892 -10.0760 -10.0760 -10.0718 -10.0718 -10.0176 -10.0176 -10.0140 -10.0140 -9.8768 -9.8768 0.2555 0.2555 0.4665 0.4665 2.1064 2.1064 2.1132 2.1132 2.1137 2.1137 2.3719 2.3719 2.7534 2.7534 2.7553 2.7553 3.3017 3.3017 3.3112 3.3112 3.7492 3.7492 4.0670 4.0670 4.0756 4.0756 4.7348 4.7348 4.7538 4.7538 4.7578 4.7578 5.2245 5.2245 5.2528 5.2528 5.2588 5.2588 5.4276 5.4276 5.4462 5.4462 6.1663 6.1663 6.2264 6.2264 6.2388 6.2388 8.3813 8.3813 8.8298 8.8298 8.8316 8.8316 9.1518 9.1518 9.2533 9.2533 9.3004 9.3004 9.4586 9.4586 9.6250 9.6250 9.6521 9.6521 10.0254 10.0254 10.1213 10.1213 10.1745 10.1745 10.4582 10.4582 10.4672 10.4672 10.5612 10.5612 10.6632 10.6632 10.6685 10.6685 10.7892 10.7892 10.7993 10.7993 10.8153 10.8153 13.5797 13.5797 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 0.9734 0.9734 0.4234 0.4234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5126 PWs) bands (ev): -11.8030 -11.8030 -10.9212 -10.9212 -10.2312 -10.2312 -10.1177 -10.1177 -10.1137 -10.1137 -9.9685 -9.9685 -9.9646 -9.9646 -9.9176 -9.9176 -0.2399 -0.2399 0.3903 0.3903 1.6359 1.6359 1.6375 1.6375 1.6834 1.6834 2.9327 2.9327 3.0924 3.0924 3.0943 3.0943 3.2321 3.2321 3.2358 3.2358 3.8432 3.8432 3.9180 3.9180 3.9273 3.9273 5.1309 5.1309 5.1327 5.1327 5.3694 5.3694 5.3934 5.3934 5.3982 5.3982 5.6131 5.6131 5.6309 5.6309 5.6654 5.6654 5.9737 5.9737 6.2004 6.2004 6.2195 6.2195 8.0140 8.0140 8.5669 8.5669 8.5672 8.5672 9.0646 9.0646 9.0860 9.0860 9.1603 9.1603 9.8581 9.8581 9.9078 9.9078 9.9388 9.9388 10.0259 10.0259 10.0830 10.0830 10.1311 10.1311 10.4510 10.4510 10.4538 10.4538 10.7942 10.7942 10.8001 10.8001 10.8172 10.8172 10.8898 10.8898 10.9339 10.9339 10.9438 10.9438 12.3925 12.3925 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 0.9984 0.9984 0.9469 0.9469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5093 PWs) bands (ev): -11.7725 -11.7725 -10.9395 -10.9395 -10.1744 -10.1744 -10.1589 -10.1589 -10.1560 -10.1560 -10.0029 -10.0029 -9.9271 -9.9271 -9.9240 -9.9240 -0.1637 -0.1637 0.4258 0.4258 1.5778 1.5778 1.7702 1.7702 1.7714 1.7714 2.9350 2.9350 3.1090 3.1090 3.1092 3.1092 3.1267 3.1267 3.2176 3.2176 3.8647 3.8647 3.8766 3.8766 3.9497 3.9497 5.0353 5.0353 5.1425 5.1425 5.3158 5.3158 5.3184 5.3184 5.4796 5.4796 5.5662 5.5662 5.5921 5.5921 5.7491 5.7491 5.7586 5.7586 6.1466 6.1466 6.1677 6.1677 8.0601 8.0601 8.5411 8.5411 8.7152 8.7152 8.9731 8.9731 9.1618 9.1618 9.2246 9.2246 9.8580 9.8580 9.9023 9.9023 9.9183 9.9183 9.9712 9.9712 10.0837 10.0837 10.0889 10.0889 10.3565 10.3565 10.4759 10.4759 10.7000 10.7000 10.7182 10.7182 10.7187 10.7187 10.8796 10.8796 10.9912 10.9912 10.9916 10.9916 12.6308 12.6308 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 0.9983 0.9983 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5106 PWs) bands (ev): -11.5899 -11.5899 -11.0661 -11.0661 -10.3427 -10.3427 -10.1578 -10.1578 -10.1053 -10.1053 -10.0382 -10.0382 -9.9317 -9.9317 -9.8971 -9.8971 0.2520 0.2520 0.5404 0.5404 1.7849 1.7849 2.1824 2.1824 2.2294 2.2294 2.3518 2.3518 2.8370 2.8370 2.9579 2.9579 3.2797 3.2797 3.3685 3.3685 3.7609 3.7609 3.9324 3.9324 4.0803 4.0803 4.6703 4.6703 4.7047 4.7047 4.8785 4.8785 5.2340 5.2340 5.2801 5.2801 5.3811 5.3811 5.4376 5.4376 5.5530 5.5530 5.9215 5.9215 6.0479 6.0479 6.1162 6.1162 8.3709 8.3709 8.7945 8.7945 8.9527 8.9527 8.9707 8.9707 9.3040 9.3040 9.3709 9.3709 9.5169 9.5169 9.6366 9.6366 9.9121 9.9121 9.9479 9.9479 10.0292 10.0292 10.1114 10.1114 10.3324 10.3324 10.4618 10.4618 10.4905 10.4905 10.5693 10.5693 10.5802 10.5802 10.7785 10.7785 10.8338 10.8338 10.9343 10.9343 13.6387 13.6387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5125 PWs) bands (ev): -11.4706 -11.4706 -11.1569 -11.1569 -10.4316 -10.4316 -10.1481 -10.1481 -10.1129 -10.1129 -9.9792 -9.9792 -9.9675 -9.9675 -9.8890 -9.8890 0.5095 0.5095 0.5516 0.5516 1.9071 1.9071 2.1490 2.1490 2.2706 2.2706 2.5828 2.5828 2.7630 2.7630 2.8157 2.8157 3.3020 3.3020 3.4162 3.4162 3.5719 3.5719 4.0898 4.0898 4.1551 4.1551 4.3490 4.3490 4.5049 4.5049 4.6700 4.6700 5.2509 5.2509 5.2979 5.2979 5.3097 5.3097 5.3793 5.3793 5.4075 5.4075 5.9565 5.9565 5.9935 5.9935 6.1963 6.1963 8.5710 8.5710 8.9142 8.9142 8.9864 8.9864 9.1287 9.1287 9.2158 9.2158 9.2899 9.2899 9.5161 9.5161 9.6544 9.6544 9.6884 9.6884 9.9506 9.9506 10.0235 10.0235 10.1404 10.1404 10.3635 10.3635 10.4777 10.4777 10.4966 10.4966 10.5812 10.5812 10.6210 10.6210 10.6524 10.6524 10.7061 10.7061 10.7985 10.7985 14.3347 14.3347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8997 0.8997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5142 PWs) bands (ev): -11.6639 -11.6639 -11.0140 -11.0140 -10.3297 -10.3297 -10.1625 -10.1625 -10.0486 -10.0486 -10.0391 -10.0391 -9.9241 -9.9241 -9.9184 -9.9184 0.0897 0.0897 0.4740 0.4740 1.8412 1.8412 1.8843 1.8843 2.0856 2.0856 2.4912 2.4912 2.8929 2.8929 3.1415 3.1415 3.1492 3.1492 3.3242 3.3242 3.7345 3.7345 4.0083 4.0083 4.0258 4.0258 4.7979 4.7979 4.8340 4.8340 5.1295 5.1295 5.2625 5.2625 5.3078 5.3078 5.3897 5.3897 5.4218 5.4218 5.6925 5.6925 5.8996 5.8996 6.0421 6.0421 6.2484 6.2484 8.2753 8.2753 8.7398 8.7398 8.7937 8.7937 9.1010 9.1010 9.1469 9.1469 9.2906 9.2906 9.5207 9.5207 9.8724 9.8724 9.9329 9.9329 9.9443 9.9443 10.0054 10.0054 10.1301 10.1301 10.4108 10.4108 10.5006 10.5006 10.5775 10.5775 10.7247 10.7247 10.7458 10.7458 10.7745 10.7745 10.7978 10.7978 10.8275 10.8275 13.1955 13.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9504 0.9504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5117 PWs) bands (ev): -11.5832 -11.5832 -11.0920 -11.0920 -10.3892 -10.3892 -10.0760 -10.0760 -10.0718 -10.0718 -10.0177 -10.0177 -10.0140 -10.0140 -9.8768 -9.8768 0.2555 0.2555 0.4665 0.4665 2.1064 2.1064 2.1132 2.1132 2.1137 2.1137 2.3719 2.3719 2.7533 2.7533 2.7553 2.7553 3.3017 3.3017 3.3112 3.3112 3.7492 3.7492 4.0670 4.0670 4.0756 4.0756 4.7348 4.7348 4.7538 4.7538 4.7578 4.7578 5.2245 5.2245 5.2528 5.2528 5.2588 5.2588 5.4276 5.4276 5.4462 5.4462 6.1663 6.1663 6.2264 6.2264 6.2388 6.2388 8.3813 8.3813 8.8298 8.8298 8.8316 8.8316 9.1518 9.1518 9.2533 9.2533 9.3004 9.3004 9.4586 9.4586 9.6250 9.6250 9.6522 9.6522 10.0254 10.0254 10.1213 10.1213 10.1745 10.1745 10.4582 10.4582 10.4672 10.4672 10.5612 10.5612 10.6632 10.6632 10.6685 10.6685 10.7892 10.7892 10.7993 10.7993 10.8153 10.8153 13.5797 13.5797 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 0.9734 0.9734 0.4234 0.4234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5106 PWs) bands (ev): -11.5899 -11.5899 -11.0661 -11.0661 -10.3426 -10.3426 -10.1578 -10.1578 -10.1053 -10.1053 -10.0382 -10.0382 -9.9317 -9.9317 -9.8971 -9.8971 0.2520 0.2520 0.5404 0.5404 1.7849 1.7849 2.1824 2.1824 2.2294 2.2294 2.3518 2.3518 2.8370 2.8370 2.9579 2.9579 3.2797 3.2797 3.3685 3.3685 3.7609 3.7609 3.9324 3.9324 4.0803 4.0803 4.6703 4.6703 4.7047 4.7047 4.8785 4.8785 5.2340 5.2340 5.2801 5.2801 5.3811 5.3811 5.4376 5.4376 5.5530 5.5530 5.9214 5.9214 6.0479 6.0479 6.1162 6.1162 8.3709 8.3709 8.7945 8.7945 8.9527 8.9527 8.9707 8.9707 9.3040 9.3040 9.3709 9.3709 9.5169 9.5169 9.6366 9.6366 9.9121 9.9121 9.9479 9.9479 10.0292 10.0292 10.1113 10.1113 10.3324 10.3324 10.4618 10.4618 10.4905 10.4905 10.5693 10.5693 10.5802 10.5802 10.7785 10.7785 10.8338 10.8338 10.9343 10.9343 13.6387 13.6387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5105 PWs) bands (ev): -11.4691 -11.4691 -11.1549 -11.1549 -10.2197 -10.2197 -10.2005 -10.2005 -10.1994 -10.1994 -10.1425 -10.1425 -9.8922 -9.8922 -9.8910 -9.8910 0.4876 0.4876 0.6786 0.6786 1.7357 1.7357 2.1486 2.1486 2.4288 2.4288 2.4299 2.4299 2.8501 2.8501 2.8539 2.8539 3.5482 3.5482 3.6775 3.6775 3.6910 3.6910 3.6988 3.6988 4.1550 4.1550 4.3338 4.3338 4.3973 4.3973 4.6922 4.6922 5.1816 5.1816 5.1830 5.1830 5.5086 5.5086 5.5762 5.5762 5.5880 5.5880 5.6035 5.6035 5.8986 5.8986 5.9160 5.9160 8.4481 8.4481 8.7589 8.7589 9.0136 9.0136 9.2109 9.2109 9.4704 9.4704 9.5225 9.5225 9.5324 9.5324 9.6042 9.6042 9.7309 9.7309 9.7949 9.7949 10.0573 10.0573 10.0610 10.0610 10.1139 10.1139 10.1952 10.1952 10.3510 10.3510 10.3534 10.3534 10.6023 10.6023 10.7518 10.7518 10.9900 10.9900 10.9908 10.9908 14.3081 14.3081 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 0.9998 0.9998 0.9997 0.9997 0.9843 0.9843 0.1383 0.1383 0.0000 0.0000 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 ( 5132 PWs) bands (ev): -11.3319 -11.3319 -11.2622 -11.2622 -10.3850 -10.3850 -10.1922 -10.1922 -10.1831 -10.1831 -10.0280 -10.0280 -9.9101 -9.9101 -9.8931 -9.8931 0.6663 0.6663 0.7266 0.7266 1.7533 1.7533 1.9349 1.9349 2.4793 2.4793 2.7423 2.7423 2.8179 2.8179 2.9166 2.9166 3.3952 3.3952 3.5119 3.5119 3.8492 3.8492 3.9012 3.9012 4.0909 4.0909 4.1307 4.1307 4.2717 4.2717 4.4608 4.4608 5.2424 5.2424 5.3394 5.3394 5.3934 5.3934 5.4266 5.4266 5.5019 5.5019 5.6847 5.6847 5.7612 5.7612 5.9984 5.9984 8.6723 8.6723 8.7590 8.7590 9.1346 9.1346 9.2756 9.2756 9.2905 9.2905 9.3479 9.3479 9.6519 9.6519 9.6943 9.6943 9.7299 9.7299 9.7569 9.7569 9.9509 9.9509 10.0901 10.0901 10.1948 10.1948 10.2254 10.2254 10.3383 10.3383 10.3441 10.3441 10.6213 10.6213 10.6661 10.6661 10.8306 10.8306 10.9345 10.9345 14.9966 14.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.1415 0.1415 0.0171 0.0171 0.0000 0.0000 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 ( 5125 PWs) bands (ev): -11.4706 -11.4706 -11.1569 -11.1569 -10.4316 -10.4316 -10.1481 -10.1481 -10.1129 -10.1129 -9.9792 -9.9792 -9.9676 -9.9676 -9.8889 -9.8889 0.5095 0.5095 0.5516 0.5516 1.9071 1.9071 2.1490 2.1490 2.2706 2.2706 2.5828 2.5828 2.7630 2.7630 2.8157 2.8157 3.3020 3.3020 3.4162 3.4162 3.5719 3.5719 4.0898 4.0898 4.1551 4.1551 4.3490 4.3490 4.5049 4.5049 4.6700 4.6700 5.2509 5.2509 5.2979 5.2979 5.3097 5.3097 5.3793 5.3793 5.4075 5.4075 5.9565 5.9565 5.9935 5.9935 6.1963 6.1963 8.5710 8.5710 8.9142 8.9142 8.9864 8.9864 9.1287 9.1287 9.2158 9.2158 9.2899 9.2899 9.5161 9.5161 9.6544 9.6544 9.6884 9.6884 9.9506 9.9506 10.0235 10.0235 10.1404 10.1404 10.3635 10.3635 10.4777 10.4777 10.4966 10.4966 10.5812 10.5812 10.6210 10.6210 10.6524 10.6524 10.7061 10.7061 10.7985 10.7985 14.3346 14.3346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8997 0.8997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5106 PWs) bands (ev): -11.5899 -11.5899 -11.0661 -11.0661 -10.3426 -10.3426 -10.1578 -10.1578 -10.1053 -10.1053 -10.0382 -10.0382 -9.9317 -9.9317 -9.8971 -9.8971 0.2520 0.2520 0.5404 0.5404 1.7849 1.7849 2.1824 2.1824 2.2294 2.2294 2.3518 2.3518 2.8370 2.8370 2.9579 2.9579 3.2797 3.2797 3.3685 3.3685 3.7609 3.7609 3.9323 3.9323 4.0803 4.0803 4.6703 4.6703 4.7047 4.7047 4.8785 4.8785 5.2340 5.2340 5.2801 5.2801 5.3811 5.3811 5.4376 5.4376 5.5530 5.5530 5.9214 5.9214 6.0479 6.0479 6.1162 6.1162 8.3709 8.3709 8.7945 8.7945 8.9527 8.9527 8.9707 8.9707 9.3040 9.3040 9.3709 9.3709 9.5169 9.5169 9.6366 9.6366 9.9121 9.9121 9.9479 9.9479 10.0292 10.0292 10.1113 10.1113 10.3324 10.3324 10.4618 10.4618 10.4905 10.4905 10.5693 10.5693 10.5802 10.5802 10.7785 10.7785 10.8338 10.8338 10.9343 10.9343 13.6387 13.6387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5142 PWs) bands (ev): -11.6639 -11.6639 -11.0140 -11.0140 -10.3297 -10.3297 -10.1625 -10.1625 -10.0486 -10.0486 -10.0391 -10.0391 -9.9241 -9.9241 -9.9184 -9.9184 0.0897 0.0897 0.4740 0.4740 1.8412 1.8412 1.8843 1.8843 2.0856 2.0856 2.4912 2.4912 2.8929 2.8929 3.1415 3.1415 3.1492 3.1492 3.3242 3.3242 3.7345 3.7345 4.0083 4.0083 4.0258 4.0258 4.7979 4.7979 4.8340 4.8340 5.1295 5.1295 5.2624 5.2624 5.3078 5.3078 5.3897 5.3897 5.4218 5.4218 5.6925 5.6925 5.8996 5.8996 6.0421 6.0421 6.2485 6.2485 8.2753 8.2753 8.7398 8.7398 8.7937 8.7937 9.1010 9.1010 9.1469 9.1469 9.2906 9.2906 9.5207 9.5207 9.8724 9.8724 9.9329 9.9329 9.9443 9.9443 10.0054 10.0054 10.1301 10.1301 10.4108 10.4108 10.5006 10.5006 10.5775 10.5775 10.7247 10.7247 10.7458 10.7458 10.7745 10.7745 10.7978 10.7978 10.8275 10.8275 13.1955 13.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9504 0.9504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5141 PWs) bands (ev): -11.4157 -11.4157 -11.1845 -11.1845 -10.3962 -10.3962 -10.2714 -10.2714 -10.0577 -10.0577 -10.0206 -10.0206 -9.9154 -9.9154 -9.9127 -9.9127 0.6026 0.6026 0.6602 0.6602 1.8495 1.8495 1.9027 1.9027 2.4935 2.4935 2.7116 2.7116 2.7381 2.7381 2.8964 2.8964 3.3894 3.3894 3.5031 3.5031 3.5916 3.5916 4.0403 4.0403 4.0711 4.0711 4.2064 4.2064 4.4329 4.4329 4.5436 4.5436 5.3043 5.3043 5.3138 5.3138 5.3434 5.3434 5.3798 5.3798 5.5624 5.5624 5.7027 5.7027 5.8692 5.8692 6.0156 6.0156 8.6521 8.6521 8.9430 8.9430 8.9657 8.9657 9.1533 9.1533 9.1868 9.1868 9.4264 9.4264 9.6139 9.6139 9.6253 9.6253 9.7717 9.7717 9.8963 9.8963 9.9811 9.9811 10.0497 10.0497 10.2655 10.2655 10.3448 10.3448 10.4228 10.4228 10.4393 10.4393 10.6362 10.6362 10.6714 10.6714 10.7815 10.7815 10.7937 10.7937 14.5841 14.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 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 ( 5125 PWs) bands (ev): -11.4706 -11.4706 -11.1569 -11.1569 -10.4316 -10.4316 -10.1481 -10.1481 -10.1129 -10.1129 -9.9792 -9.9792 -9.9675 -9.9675 -9.8889 -9.8889 0.5095 0.5095 0.5516 0.5516 1.9071 1.9071 2.1490 2.1490 2.2706 2.2706 2.5828 2.5828 2.7630 2.7630 2.8157 2.8157 3.3020 3.3020 3.4162 3.4162 3.5719 3.5719 4.0898 4.0898 4.1551 4.1551 4.3490 4.3490 4.5049 4.5049 4.6700 4.6700 5.2509 5.2509 5.2979 5.2979 5.3097 5.3097 5.3793 5.3793 5.4075 5.4075 5.9565 5.9565 5.9935 5.9935 6.1963 6.1963 8.5710 8.5710 8.9142 8.9142 8.9864 8.9864 9.1287 9.1287 9.2158 9.2158 9.2899 9.2899 9.5161 9.5161 9.6544 9.6544 9.6884 9.6884 9.9506 9.9506 10.0235 10.0235 10.1404 10.1404 10.3635 10.3635 10.4777 10.4777 10.4966 10.4966 10.5812 10.5812 10.6210 10.6210 10.6524 10.6524 10.7061 10.7061 10.7985 10.7985 14.3346 14.3346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8998 0.8998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5141 PWs) bands (ev): -11.4157 -11.4157 -11.1845 -11.1845 -10.3962 -10.3962 -10.2714 -10.2714 -10.0577 -10.0577 -10.0206 -10.0206 -9.9154 -9.9154 -9.9127 -9.9127 0.6026 0.6026 0.6602 0.6602 1.8495 1.8495 1.9027 1.9027 2.4935 2.4935 2.7116 2.7116 2.7381 2.7381 2.8964 2.8964 3.3894 3.3894 3.5031 3.5031 3.5916 3.5916 4.0403 4.0403 4.0711 4.0711 4.2064 4.2064 4.4329 4.4329 4.5436 4.5436 5.3043 5.3043 5.3138 5.3138 5.3434 5.3434 5.3798 5.3798 5.5624 5.5624 5.7027 5.7027 5.8692 5.8692 6.0156 6.0156 8.6521 8.6521 8.9430 8.9430 8.9657 8.9657 9.1533 9.1533 9.1868 9.1868 9.4264 9.4264 9.6139 9.6139 9.6253 9.6253 9.7717 9.7717 9.8963 9.8963 9.9811 9.9811 10.0497 10.0497 10.2655 10.2655 10.3448 10.3448 10.4228 10.4228 10.4393 10.4393 10.6362 10.6362 10.6714 10.6714 10.7815 10.7815 10.7937 10.7937 14.5841 14.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 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 ( 5132 PWs) bands (ev): -11.3319 -11.3319 -11.2623 -11.2623 -10.3850 -10.3850 -10.1922 -10.1922 -10.1831 -10.1831 -10.0280 -10.0280 -9.9101 -9.9101 -9.8931 -9.8931 0.6663 0.6663 0.7266 0.7266 1.7533 1.7533 1.9349 1.9349 2.4793 2.4793 2.7423 2.7423 2.8179 2.8179 2.9166 2.9166 3.3952 3.3952 3.5119 3.5119 3.8492 3.8492 3.9012 3.9012 4.0909 4.0909 4.1307 4.1307 4.2717 4.2717 4.4608 4.4608 5.2424 5.2424 5.3394 5.3394 5.3934 5.3934 5.4266 5.4266 5.5019 5.5019 5.6847 5.6847 5.7612 5.7612 5.9985 5.9985 8.6723 8.6723 8.7590 8.7590 9.1346 9.1346 9.2756 9.2756 9.2905 9.2905 9.3479 9.3479 9.6519 9.6519 9.6943 9.6943 9.7299 9.7299 9.7569 9.7569 9.9509 9.9509 10.0901 10.0901 10.1948 10.1948 10.2254 10.2254 10.3383 10.3383 10.3441 10.3441 10.6213 10.6213 10.6661 10.6661 10.8306 10.8306 10.9345 10.9345 14.9966 14.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.1415 0.1415 0.0171 0.0171 0.0000 0.0000 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 10.1703 ev ! total energy = -527.21339513 Ry Harris-Foulkes estimate = -527.21339514 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.99878360 Ry hartree contribution = 107.98066691 Ry xc contribution = -195.65222600 Ry ewald contribution = -382.54257823 Ry smearing contrib. (-TS) = -0.00047422 Ry convergence has been achieved in 23 iterations Writing output data file Fe2SiO4.save init_run : 2.88s CPU 2.98s WALL ( 1 calls) electrons : 145.87s CPU 147.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.58s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 121.78s CPU 123.49s WALL ( 23 calls) sum_band : 21.24s CPU 21.49s WALL ( 23 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 24 calls) v_h : 0.02s CPU 0.01s WALL ( 24 calls) v_xc : 0.12s CPU 0.12s WALL ( 24 calls) newd : 2.63s CPU 2.64s WALL ( 24 calls) mix_rho : 0.10s CPU 0.10s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.38s WALL ( 893 calls) cegterg : 116.99s CPU 118.18s WALL ( 437 calls) Called by sum_band: sum_band:bec : 3.50s CPU 3.49s WALL ( 437 calls) addusdens : 1.60s CPU 1.63s WALL ( 23 calls) Called by *egterg: h_psi : 75.59s CPU 76.32s WALL ( 1619 calls) s_psi : 7.08s CPU 7.06s WALL ( 1619 calls) g_psi : 0.14s CPU 0.12s WALL ( 1163 calls) cdiaghg : 25.17s CPU 25.41s WALL ( 1600 calls) cegterg:over : 4.15s CPU 4.21s WALL ( 1163 calls) cegterg:upda : 2.70s CPU 2.79s WALL ( 1163 calls) cegterg:last : 1.24s CPU 1.25s WALL ( 437 calls) cdiaghg:chol : 1.52s CPU 1.53s WALL ( 1600 calls) cdiaghg:inve : 1.18s CPU 1.13s WALL ( 1600 calls) cdiaghg:para : 2.00s CPU 1.99s WALL ( 3200 calls) Called by h_psi: h_psi:vloc : 59.82s CPU 60.61s WALL ( 1619 calls) h_psi:vnl : 15.54s CPU 15.46s WALL ( 1619 calls) add_vuspsi : 8.12s CPU 7.96s WALL ( 1619 calls) General routines calbec : 10.40s CPU 10.49s WALL ( 2056 calls) fft : 0.34s CPU 0.27s WALL ( 728 calls) ffts : 0.02s CPU 0.04s WALL ( 188 calls) fftw : 67.15s CPU 68.19s WALL ( 551824 calls) interpolate : 0.12s CPU 0.12s WALL ( 188 calls) Parallel routines fft_scatter : 21.27s CPU 20.97s WALL ( 552740 calls) PWSCF : 2m32.64s CPU 2m36.07s WALL This run was terminated on: 18: 8:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=