Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12: 3 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 67 34 10 2218 792 128 Max 68 35 11 2222 812 132 Sum 2437 1237 367 79915 28811 4621 bravais-lattice index = 14 lattice parameter (alat) = 9.4058 a.u. unit-cell volume = 588.3956 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 9.405780 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 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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Fe 8.00 55.84500 Fe( 1.00) Sc 11.00 44.95590 Sc( 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 =( 0.0000000 ) ( -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 =( -0.2500000 ) ( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 79915 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 28811 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 212, 64) NL pseudopotentials 0.33 Mb ( 106, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2219) G-vector shells 0.00 Mb ( 539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 212, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 53.99273, renormalised to 54.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 4.0 total cpu time spent up to now is 15.9 secs total energy = -440.45440194 Ry Harris-Foulkes estimate = -440.90630384 Ry estimated scf accuracy < 0.60342716 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 5.3 total cpu time spent up to now is 24.4 secs total energy = -439.71065398 Ry Harris-Foulkes estimate = -441.70305747 Ry estimated scf accuracy < 8.93142508 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 6.3 total cpu time spent up to now is 33.4 secs total energy = -440.63309549 Ry Harris-Foulkes estimate = -440.88377787 Ry estimated scf accuracy < 1.41927588 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 1.1 total cpu time spent up to now is 37.3 secs total energy = -440.67592588 Ry Harris-Foulkes estimate = -440.70489221 Ry estimated scf accuracy < 0.16725658 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 5.4 total cpu time spent up to now is 45.8 secs total energy = -440.79205231 Ry Harris-Foulkes estimate = -440.80813206 Ry estimated scf accuracy < 0.41073814 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 49.7 secs total energy = -440.77407340 Ry Harris-Foulkes estimate = -440.79714314 Ry estimated scf accuracy < 0.47867166 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 53.6 secs total energy = -440.77081811 Ry Harris-Foulkes estimate = -440.77910015 Ry estimated scf accuracy < 0.21982845 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 57.5 secs total energy = -440.75420127 Ry Harris-Foulkes estimate = -440.77179700 Ry estimated scf accuracy < 0.17833012 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 1.5 total cpu time spent up to now is 61.5 secs total energy = -440.75674306 Ry Harris-Foulkes estimate = -440.75931406 Ry estimated scf accuracy < 0.05982757 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 4.3 total cpu time spent up to now is 66.4 secs total energy = -440.75702070 Ry Harris-Foulkes estimate = -440.76008688 Ry estimated scf accuracy < 0.03154899 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 6.4 total cpu time spent up to now is 73.4 secs total energy = -440.76833810 Ry Harris-Foulkes estimate = -440.76901425 Ry estimated scf accuracy < 0.01451550 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 2.7 total cpu time spent up to now is 78.0 secs total energy = -440.76689298 Ry Harris-Foulkes estimate = -440.76904087 Ry estimated scf accuracy < 0.01381842 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 1.3 total cpu time spent up to now is 82.0 secs total energy = -440.76728141 Ry Harris-Foulkes estimate = -440.76750325 Ry estimated scf accuracy < 0.00240400 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-06, avg # of iterations = 6.6 total cpu time spent up to now is 90.0 secs total energy = -440.76832969 Ry Harris-Foulkes estimate = -440.76828955 Ry estimated scf accuracy < 0.00092819 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 2.8 total cpu time spent up to now is 94.8 secs total energy = -440.76825029 Ry Harris-Foulkes estimate = -440.76838272 Ry estimated scf accuracy < 0.00141342 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 98.7 secs total energy = -440.76816831 Ry Harris-Foulkes estimate = -440.76826439 Ry estimated scf accuracy < 0.00082269 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 1.1 total cpu time spent up to now is 102.7 secs total energy = -440.76821015 Ry Harris-Foulkes estimate = -440.76819339 Ry estimated scf accuracy < 0.00024726 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 3.8 total cpu time spent up to now is 107.5 secs total energy = -440.76819701 Ry Harris-Foulkes estimate = -440.76822763 Ry estimated scf accuracy < 0.00021997 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 2.6 total cpu time spent up to now is 111.9 secs total energy = -440.76821732 Ry Harris-Foulkes estimate = -440.76821143 Ry estimated scf accuracy < 0.00003683 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-08, avg # of iterations = 5.3 total cpu time spent up to now is 119.4 secs total energy = -440.76824328 Ry Harris-Foulkes estimate = -440.76824433 Ry estimated scf accuracy < 0.00000340 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-09, avg # of iterations = 3.7 total cpu time spent up to now is 124.3 secs total energy = -440.76824385 Ry Harris-Foulkes estimate = -440.76824387 Ry estimated scf accuracy < 0.00000029 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 5.4 total cpu time spent up to now is 133.1 secs total energy = -440.76824502 Ry Harris-Foulkes estimate = -440.76824556 Ry estimated scf accuracy < 0.00001775 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 1.2 total cpu time spent up to now is 137.1 secs total energy = -440.76824424 Ry Harris-Foulkes estimate = -440.76824504 Ry estimated scf accuracy < 0.00001452 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 5.1 total cpu time spent up to now is 144.9 secs total energy = -440.76824375 Ry Harris-Foulkes estimate = -440.76824447 Ry estimated scf accuracy < 0.00000446 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 5.1 total cpu time spent up to now is 153.1 secs total energy = -440.76824412 Ry Harris-Foulkes estimate = -440.76824412 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.3 total cpu time spent up to now is 157.1 secs total energy = -440.76824412 Ry Harris-Foulkes estimate = -440.76824412 Ry estimated scf accuracy < 0.00000008 Ry iteration # 27 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 total cpu time spent up to now is 161.0 secs total energy = -440.76824412 Ry Harris-Foulkes estimate = -440.76824412 Ry estimated scf accuracy < 0.00000006 Ry iteration # 28 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 total cpu time spent up to now is 164.9 secs total energy = -440.76824411 Ry Harris-Foulkes estimate = -440.76824412 Ry estimated scf accuracy < 0.00000004 Ry iteration # 29 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.2 total cpu time spent up to now is 168.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -36.9400 -36.9400 -36.8491 -36.8491 -15.9838 -15.9838 -15.7851 -15.7851 -15.4842 -15.4842 -15.4842 -15.4842 -15.2753 -15.2753 -15.2753 -15.2753 5.0128 5.0128 8.2722 8.2722 8.9682 8.9682 8.9888 8.9888 8.9888 8.9888 9.7787 9.7787 9.7787 9.7787 9.8201 9.8201 10.0606 10.0606 10.0606 10.0606 11.8819 11.8819 11.8819 11.8819 11.8933 11.8933 11.8933 11.8933 11.9433 11.9433 12.0670 12.0670 12.0670 12.0670 12.1095 12.1095 12.1095 12.1095 12.1523 12.1523 12.1842 12.1842 12.2006 12.2006 12.2006 12.2006 13.2887 13.2888 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 0.9990 0.9990 0.1027 0.1027 0.1026 0.1026 0.0050 0.0050 0.0050 0.0050 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3620 PWs) bands (ev): -36.9355 -36.9355 -36.8536 -36.8536 -15.9776 -15.9776 -15.8036 -15.8036 -15.4901 -15.4901 -15.4625 -15.4625 -15.2856 -15.2856 -15.2690 -15.2690 5.2961 5.2961 8.3714 8.3714 9.0032 9.0032 9.0337 9.0337 9.0453 9.0453 9.6377 9.6377 9.8650 9.8650 9.8942 9.8942 10.1156 10.1156 10.1183 10.1183 11.4342 11.4342 11.4832 11.4832 11.4854 11.4854 11.5719 11.5719 11.6040 11.6040 11.9932 11.9932 12.0239 12.0239 12.0482 12.0482 12.1163 12.1163 12.2376 12.2376 12.2858 12.2858 12.5940 12.5940 12.6303 12.6303 12.8322 12.8322 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 0.9628 0.9628 0.7311 0.7311 0.3129 0.3129 0.0030 0.0030 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 0.4082 ( 3633 PWs) bands (ev): -36.9245 -36.9245 -36.8645 -36.8645 -15.9624 -15.9624 -15.8413 -15.8413 -15.5013 -15.5013 -15.4165 -15.4165 -15.3126 -15.3126 -15.2575 -15.2575 6.0791 6.0791 8.3490 8.3490 9.1265 9.1265 9.1576 9.1576 9.1753 9.1753 9.2917 9.2917 10.0809 10.0809 10.1052 10.1052 10.2990 10.2990 10.3115 10.3115 10.7222 10.7222 10.9431 10.9431 10.9784 10.9784 11.0144 11.0144 11.1300 11.1300 11.1897 11.1897 12.0152 12.0152 12.0277 12.0277 12.1008 12.1008 12.2206 12.2206 12.2718 12.2718 13.0515 13.0515 13.1843 13.1843 13.2006 13.2006 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 0.8375 0.8375 0.6731 0.6731 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3600 PWs) bands (ev): -36.9171 -36.9171 -36.8719 -36.8719 -15.9513 -15.9513 -15.8625 -15.8625 -15.5065 -15.5065 -15.3829 -15.3829 -15.3374 -15.3374 -15.2520 -15.2520 6.8647 6.8647 7.8053 7.8053 8.9857 8.9857 9.2302 9.2302 9.2530 9.2530 9.5002 9.5002 10.2425 10.2425 10.2698 10.2698 10.4358 10.4358 10.4799 10.4799 10.5781 10.5781 10.5829 10.5829 10.6393 10.6393 10.6578 10.6578 10.8114 10.8114 10.8802 10.8802 11.9912 11.9912 12.0044 12.0044 12.0790 12.0790 12.2263 12.2263 12.2711 12.2711 13.3091 13.3091 13.3492 13.3492 13.3645 13.3645 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 0.9678 0.9678 0.9190 0.9190 0.0452 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3620 PWs) bands (ev): -36.9355 -36.9355 -36.8536 -36.8536 -15.9776 -15.9776 -15.8036 -15.8036 -15.4901 -15.4901 -15.4625 -15.4625 -15.2856 -15.2856 -15.2690 -15.2690 5.2961 5.2961 8.3714 8.3714 9.0032 9.0032 9.0337 9.0337 9.0453 9.0453 9.6377 9.6377 9.8650 9.8650 9.8942 9.8942 10.1156 10.1156 10.1183 10.1183 11.4342 11.4342 11.4832 11.4832 11.4854 11.4854 11.5719 11.5719 11.6040 11.6040 11.9932 11.9932 12.0239 12.0239 12.0482 12.0482 12.1163 12.1163 12.2376 12.2376 12.2858 12.2858 12.5940 12.5940 12.6303 12.6304 12.8322 12.8322 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 0.9628 0.9628 0.7311 0.7311 0.3129 0.3129 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3627 PWs) bands (ev): -36.9339 -36.9339 -36.8552 -36.8552 -15.9755 -15.9755 -15.8098 -15.8098 -15.4795 -15.4795 -15.4696 -15.4696 -15.2802 -15.2802 -15.2744 -15.2744 5.3893 5.3893 8.4261 8.4261 8.8809 8.8809 9.1140 9.1140 9.1272 9.1272 9.6543 9.6543 9.8883 9.8883 9.9194 9.9194 10.0916 10.0916 10.1629 10.1629 11.3282 11.3282 11.3768 11.3768 11.4632 11.4632 11.5242 11.5242 11.5428 11.5428 11.8660 11.8660 11.8881 11.8881 12.0622 12.0622 12.1419 12.1419 12.3990 12.3990 12.4076 12.4076 12.4077 12.4077 12.4772 12.4772 12.7177 12.7177 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 0.1402 0.1402 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3616 PWs) bands (ev): -36.9245 -36.9245 -36.8645 -36.8645 -15.9627 -15.9627 -15.8411 -15.8411 -15.4913 -15.4913 -15.4329 -15.4329 -15.3011 -15.3011 -15.2624 -15.2624 6.0052 6.0052 8.5557 8.5557 8.8392 8.8392 9.2743 9.2743 9.2901 9.2901 9.4334 9.4334 10.0515 10.0515 10.0896 10.0896 10.1630 10.1630 10.3416 10.3416 10.8355 10.8355 10.9301 10.9301 11.0042 11.0042 11.0210 11.0210 11.2504 11.2504 11.3815 11.3815 11.8078 11.8078 11.8493 11.8493 12.0589 12.0589 12.2228 12.2228 12.3698 12.3698 12.6498 12.6498 12.7267 12.7267 12.9326 12.9326 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 0.1715 0.1715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3610 PWs) bands (ev): -36.9141 -36.9141 -36.8749 -36.8749 -15.9477 -15.9477 -15.8694 -15.8694 -15.5025 -15.5025 -15.3874 -15.3874 -15.3344 -15.3344 -15.2518 -15.2518 6.9114 6.9114 8.0847 8.0847 9.0464 9.0464 9.0994 9.0994 9.3771 9.3771 9.5312 9.5312 10.1215 10.1215 10.2222 10.2222 10.2880 10.2880 10.4626 10.4626 10.5392 10.5392 10.5628 10.5628 10.6550 10.6550 10.7464 10.7464 10.8877 10.8877 11.0165 11.0165 11.8106 11.8106 11.8606 11.8606 11.9766 11.9766 12.1502 12.1502 12.2214 12.2214 12.8304 12.8304 12.9281 12.9281 13.2706 13.2706 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 0.9887 0.9887 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3627 PWs) bands (ev): -36.9171 -36.9171 -36.8719 -36.8719 -15.9524 -15.9524 -15.8615 -15.8615 -15.5029 -15.5029 -15.3938 -15.3938 -15.3300 -15.3300 -15.2525 -15.2525 6.6142 6.6142 8.3227 8.3227 8.9700 8.9700 9.1978 9.1978 9.2574 9.2574 9.4379 9.4379 10.0974 10.0974 10.2885 10.2885 10.3535 10.3535 10.4084 10.4084 10.4502 10.4502 10.5510 10.5510 10.6701 10.6701 10.8972 10.8972 11.0365 11.0365 11.1966 11.1966 11.8573 11.8573 11.8952 11.8952 11.9490 11.9490 12.1090 12.1090 12.3130 12.3130 12.7336 12.7336 12.8117 12.8117 13.4332 13.4332 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 0.9985 0.9985 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3641 PWs) bands (ev): -36.9286 -36.9286 -36.8605 -36.8605 -15.9684 -15.9684 -15.8283 -15.8283 -15.4950 -15.4950 -15.4370 -15.4370 -15.3001 -15.3001 -15.2621 -15.2621 5.7468 5.7468 8.5038 8.5038 8.9527 8.9527 9.0876 9.0876 9.2216 9.2216 9.4599 9.4599 9.9665 9.9665 10.0494 10.0494 10.1692 10.1692 10.2503 10.2503 10.9606 10.9606 11.1120 11.1120 11.1564 11.1564 11.2708 11.2708 11.4238 11.4238 11.4433 11.4433 11.9355 11.9355 11.9665 11.9665 12.0819 12.0819 12.3553 12.3553 12.4090 12.4090 12.4206 12.4206 12.6800 12.6800 13.1250 13.1250 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 0.9994 0.9994 0.9946 0.9946 0.0368 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3633 PWs) bands (ev): -36.9245 -36.9245 -36.8645 -36.8645 -15.9624 -15.9624 -15.8413 -15.8413 -15.5013 -15.5013 -15.4165 -15.4165 -15.3126 -15.3126 -15.2575 -15.2575 6.0791 6.0791 8.3490 8.3490 9.1265 9.1265 9.1576 9.1576 9.1753 9.1753 9.2917 9.2917 10.0809 10.0809 10.1052 10.1052 10.2990 10.2990 10.3115 10.3115 10.7222 10.7222 10.9431 10.9431 10.9784 10.9784 11.0144 11.0144 11.1300 11.1300 11.1897 11.1897 12.0152 12.0152 12.0276 12.0276 12.1008 12.1008 12.2206 12.2206 12.2718 12.2718 13.0515 13.0515 13.1843 13.1843 13.2006 13.2006 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 0.8375 0.8375 0.6731 0.6731 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3616 PWs) bands (ev): -36.9245 -36.9245 -36.8645 -36.8645 -15.9627 -15.9627 -15.8411 -15.8411 -15.4913 -15.4913 -15.4329 -15.4329 -15.3011 -15.3011 -15.2624 -15.2624 6.0052 6.0052 8.5557 8.5557 8.8392 8.8392 9.2743 9.2743 9.2901 9.2901 9.4334 9.4334 10.0515 10.0515 10.0896 10.0896 10.1630 10.1630 10.3416 10.3416 10.8355 10.8355 10.9301 10.9301 11.0042 11.0042 11.0210 11.0210 11.2504 11.2504 11.3815 11.3815 11.8078 11.8078 11.8493 11.8493 12.0589 12.0589 12.2228 12.2228 12.3698 12.3698 12.6498 12.6498 12.7267 12.7267 12.9326 12.9326 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 0.1715 0.1715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3599 PWs) bands (ev): -36.9172 -36.9172 -36.8718 -36.8718 -15.9519 -15.9519 -15.8622 -15.8622 -15.4676 -15.4676 -15.4517 -15.4517 -15.2848 -15.2848 -15.2745 -15.2745 6.4211 6.4211 8.5652 8.5652 8.8602 8.8602 9.4878 9.4878 9.5002 9.5002 9.5080 9.5080 10.0281 10.0281 10.2044 10.2044 10.2415 10.2415 10.4262 10.4262 10.5408 10.5408 10.5670 10.5670 10.9474 10.9474 10.9552 10.9552 11.0755 11.0755 11.0814 11.0814 11.5342 11.5342 11.5370 11.5370 12.0407 12.0407 12.2264 12.2264 12.2463 12.2463 12.3779 12.3779 12.5713 12.5713 12.9164 12.9164 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 0.4403 0.4403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3610 PWs) bands (ev): -36.9058 -36.9058 -36.8832 -36.8832 -15.9351 -15.9351 -15.8885 -15.8885 -15.4855 -15.4855 -15.4161 -15.4161 -15.3099 -15.3099 -15.2590 -15.2590 7.1972 7.1972 8.2809 8.2809 8.9906 8.9906 9.2751 9.2751 9.6902 9.6902 9.7200 9.7200 9.9523 9.9523 10.0723 10.0723 10.1795 10.1795 10.3201 10.3201 10.4694 10.4694 10.5991 10.5991 10.6197 10.6197 10.8307 10.8307 10.8990 10.8990 10.9857 10.9857 11.4045 11.4045 11.4287 11.4287 11.9502 11.9502 12.0109 12.0109 12.1610 12.1610 12.4041 12.4041 12.7650 12.7650 12.9815 12.9815 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 0.9984 0.9984 0.8756 0.8756 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3615 PWs) bands (ev): -36.9058 -36.9058 -36.8832 -36.8832 -15.9366 -15.9366 -15.8868 -15.8868 -15.4999 -15.4999 -15.3780 -15.3780 -15.3431 -15.3431 -15.2499 -15.2499 7.3828 7.3828 8.3148 8.3148 8.6538 8.6538 9.2036 9.2036 9.5534 9.5534 9.6281 9.6281 10.1003 10.1003 10.1173 10.1173 10.1646 10.1646 10.2390 10.2390 10.3681 10.3681 10.4873 10.4873 10.6501 10.6501 10.8078 10.8078 11.1670 11.1670 11.2309 11.2309 11.4990 11.4990 11.5911 11.5911 11.7425 11.7425 11.8387 11.8387 12.2841 12.2841 12.5275 12.5275 12.7515 12.7515 13.2443 13.2443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3627 PWs) bands (ev): -36.9171 -36.9171 -36.8719 -36.8719 -15.9524 -15.9524 -15.8615 -15.8615 -15.5029 -15.5029 -15.3938 -15.3938 -15.3300 -15.3300 -15.2525 -15.2525 6.6142 6.6142 8.3227 8.3227 8.9700 8.9700 9.1978 9.1978 9.2574 9.2574 9.4379 9.4379 10.0974 10.0974 10.2885 10.2885 10.3535 10.3535 10.4084 10.4084 10.4502 10.4502 10.5510 10.5510 10.6701 10.6701 10.8973 10.8973 11.0365 11.0365 11.1966 11.1966 11.8573 11.8573 11.8952 11.8952 11.9490 11.9490 12.1090 12.1090 12.3130 12.3130 12.7336 12.7336 12.8117 12.8117 13.4332 13.4332 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 0.9985 0.9985 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3600 PWs) bands (ev): -36.9171 -36.9171 -36.8719 -36.8719 -15.9513 -15.9513 -15.8625 -15.8625 -15.5065 -15.5065 -15.3829 -15.3829 -15.3374 -15.3374 -15.2520 -15.2520 6.8647 6.8647 7.8053 7.8053 8.9857 8.9857 9.2302 9.2302 9.2530 9.2530 9.5002 9.5002 10.2425 10.2425 10.2698 10.2698 10.4358 10.4358 10.4799 10.4799 10.5781 10.5781 10.5829 10.5829 10.6393 10.6393 10.6578 10.6578 10.8114 10.8114 10.8802 10.8802 11.9912 11.9912 12.0044 12.0044 12.0790 12.0790 12.2263 12.2263 12.2711 12.2711 13.3091 13.3091 13.3492 13.3492 13.3645 13.3645 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 0.9678 0.9678 0.9190 0.9190 0.0452 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3610 PWs) bands (ev): -36.9141 -36.9141 -36.8749 -36.8749 -15.9477 -15.9477 -15.8694 -15.8694 -15.5025 -15.5025 -15.3874 -15.3874 -15.3344 -15.3344 -15.2518 -15.2518 6.9114 6.9114 8.0847 8.0847 9.0464 9.0464 9.0994 9.0994 9.3771 9.3771 9.5312 9.5312 10.1215 10.1215 10.2222 10.2222 10.2880 10.2880 10.4626 10.4626 10.5392 10.5392 10.5628 10.5628 10.6550 10.6550 10.7464 10.7464 10.8877 10.8877 11.0165 11.0165 11.8106 11.8106 11.8606 11.8606 11.9766 11.9766 12.1502 12.1502 12.2214 12.2214 12.8304 12.8304 12.9281 12.9281 13.2706 13.2706 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 0.9887 0.9887 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3610 PWs) bands (ev): -36.9058 -36.9058 -36.8832 -36.8832 -15.9351 -15.9351 -15.8885 -15.8885 -15.4855 -15.4855 -15.4161 -15.4161 -15.3099 -15.3099 -15.2590 -15.2590 7.1972 7.1972 8.2809 8.2809 8.9906 8.9906 9.2751 9.2751 9.6902 9.6902 9.7200 9.7200 9.9523 9.9523 10.0723 10.0723 10.1795 10.1795 10.3201 10.3201 10.4694 10.4694 10.5991 10.5991 10.6197 10.6197 10.8307 10.8307 10.8990 10.8990 10.9857 10.9857 11.4045 11.4045 11.4287 11.4287 11.9502 11.9502 12.0109 12.0109 12.1610 12.1610 12.4041 12.4041 12.7650 12.7650 12.9815 12.9815 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 0.9984 0.9984 0.8756 0.8756 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3572 PWs) bands (ev): -36.8945 -36.8945 -36.8945 -36.8945 -15.9134 -15.9134 -15.9134 -15.9134 -15.4540 -15.4540 -15.4540 -15.4540 -15.2797 -15.2797 -15.2797 -15.2797 7.7409 7.7409 7.7409 7.7409 9.3530 9.3530 9.3530 9.3530 9.8256 9.8256 9.8256 9.8256 9.9504 9.9504 9.9504 9.9504 10.1807 10.1807 10.1807 10.1807 10.4893 10.4893 10.4893 10.4893 10.7529 10.7529 10.7529 10.7529 10.9682 10.9682 10.9682 10.9682 11.0419 11.0419 11.0419 11.0419 12.0773 12.0773 12.0773 12.0773 12.1519 12.1519 12.1519 12.1519 12.8177 12.8177 12.8177 12.8177 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 0.0510 0.0510 0.0509 0.0509 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3616 PWs) bands (ev): -36.9245 -36.9245 -36.8645 -36.8645 -15.9627 -15.9627 -15.8411 -15.8411 -15.4913 -15.4913 -15.4329 -15.4329 -15.3011 -15.3011 -15.2624 -15.2624 6.0052 6.0052 8.5557 8.5557 8.8392 8.8392 9.2743 9.2743 9.2901 9.2901 9.4334 9.4334 10.0515 10.0515 10.0896 10.0896 10.1630 10.1630 10.3416 10.3416 10.8355 10.8355 10.9301 10.9301 11.0042 11.0042 11.0210 11.0210 11.2504 11.2504 11.3815 11.3815 11.8078 11.8078 11.8493 11.8493 12.0589 12.0589 12.2228 12.2228 12.3698 12.3698 12.6498 12.6498 12.7267 12.7267 12.9326 12.9326 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 0.1715 0.1715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3641 PWs) bands (ev): -36.9286 -36.9286 -36.8605 -36.8605 -15.9684 -15.9684 -15.8283 -15.8283 -15.4950 -15.4950 -15.4370 -15.4370 -15.3001 -15.3001 -15.2621 -15.2621 5.7468 5.7468 8.5038 8.5038 8.9527 8.9527 9.0876 9.0876 9.2216 9.2216 9.4599 9.4599 9.9665 9.9665 10.0494 10.0494 10.1692 10.1692 10.2503 10.2503 10.9606 10.9606 11.1120 11.1120 11.1564 11.1564 11.2708 11.2708 11.4238 11.4238 11.4433 11.4433 11.9355 11.9355 11.9665 11.9665 12.0819 12.0819 12.3553 12.3553 12.4090 12.4090 12.4206 12.4206 12.6800 12.6800 13.1250 13.1250 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 0.9994 0.9994 0.9946 0.9946 0.0368 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3628 PWs) bands (ev): -36.9141 -36.9141 -36.8749 -36.8749 -15.9481 -15.9481 -15.8691 -15.8691 -15.4953 -15.4953 -15.4061 -15.4061 -15.3197 -15.3197 -15.2551 -15.2551 6.7107 6.7107 8.6169 8.6169 8.7340 8.7340 9.2792 9.2792 9.4380 9.4380 9.5113 9.5113 10.0804 10.0804 10.1616 10.1616 10.2590 10.2590 10.4415 10.4415 10.4807 10.4807 10.5239 10.5239 10.6348 10.6348 10.9464 10.9464 11.0511 11.0511 11.1749 11.1749 11.5793 11.5793 11.7398 11.7398 11.9236 11.9236 12.0287 12.0287 12.2446 12.2446 12.6557 12.6557 12.6814 12.6814 13.0864 13.0864 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 0.9998 0.9998 0.6560 0.6560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3620 PWs) bands (ev): -36.9058 -36.9058 -36.8832 -36.8832 -15.9366 -15.9366 -15.8869 -15.8869 -15.4998 -15.4998 -15.3783 -15.3783 -15.3428 -15.3428 -15.2499 -15.2499 7.4044 7.4044 8.1779 8.1779 8.8560 8.8560 9.1044 9.1044 9.5625 9.5625 9.6819 9.6819 9.9747 9.9747 10.1621 10.1621 10.1893 10.1893 10.2309 10.2309 10.3607 10.3607 10.6076 10.6076 10.6546 10.6546 10.8277 10.8277 10.9534 10.9534 11.2293 11.2293 11.4543 11.4543 11.7171 11.7171 11.7684 11.7684 11.8122 11.8122 12.2806 12.2806 12.5881 12.5881 12.8271 12.8271 13.1095 13.1095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3610 PWs) bands (ev): -36.9141 -36.9141 -36.8749 -36.8749 -15.9477 -15.9477 -15.8694 -15.8694 -15.5025 -15.5025 -15.3874 -15.3874 -15.3344 -15.3344 -15.2518 -15.2518 6.9114 6.9114 8.0847 8.0847 9.0464 9.0464 9.0994 9.0994 9.3771 9.3771 9.5312 9.5312 10.1215 10.1215 10.2222 10.2222 10.2880 10.2880 10.4626 10.4626 10.5392 10.5392 10.5628 10.5628 10.6550 10.6550 10.7464 10.7464 10.8877 10.8877 11.0165 11.0165 11.8106 11.8106 11.8606 11.8606 11.9766 11.9766 12.1502 12.1502 12.2214 12.2214 12.8304 12.8304 12.9281 12.9281 13.2706 13.2706 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 0.9887 0.9887 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3627 PWs) bands (ev): -36.9171 -36.9171 -36.8719 -36.8719 -15.9524 -15.9524 -15.8615 -15.8615 -15.5029 -15.5029 -15.3938 -15.3938 -15.3300 -15.3300 -15.2525 -15.2525 6.6142 6.6142 8.3227 8.3227 8.9700 8.9700 9.1978 9.1978 9.2574 9.2574 9.4379 9.4379 10.0974 10.0974 10.2885 10.2885 10.3535 10.3535 10.4084 10.4084 10.4502 10.4502 10.5510 10.5510 10.6701 10.6701 10.8973 10.8973 11.0365 11.0365 11.1966 11.1966 11.8573 11.8573 11.8952 11.8952 11.9490 11.9490 12.1090 12.1090 12.3130 12.3130 12.7336 12.7336 12.8117 12.8117 13.4332 13.4332 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 0.9985 0.9985 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3628 PWs) bands (ev): -36.9141 -36.9141 -36.8749 -36.8749 -15.9481 -15.9481 -15.8691 -15.8691 -15.4953 -15.4953 -15.4061 -15.4061 -15.3197 -15.3197 -15.2551 -15.2551 6.7107 6.7107 8.6169 8.6169 8.7340 8.7340 9.2792 9.2792 9.4380 9.4380 9.5113 9.5113 10.0804 10.0804 10.1616 10.1616 10.2590 10.2590 10.4415 10.4415 10.4807 10.4807 10.5239 10.5239 10.6348 10.6348 10.9464 10.9464 11.0511 11.0511 11.1749 11.1749 11.5793 11.5793 11.7398 11.7398 11.9236 11.9236 12.0287 12.0287 12.2446 12.2446 12.6557 12.6557 12.6814 12.6814 13.0864 13.0864 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 0.9998 0.9998 0.6560 0.6560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3610 PWs) bands (ev): -36.9058 -36.9058 -36.8832 -36.8832 -15.9351 -15.9351 -15.8885 -15.8885 -15.4855 -15.4855 -15.4161 -15.4161 -15.3099 -15.3099 -15.2590 -15.2590 7.1972 7.1972 8.2809 8.2809 8.9906 8.9906 9.2751 9.2751 9.6902 9.6902 9.7200 9.7200 9.9523 9.9523 10.0723 10.0723 10.1795 10.1795 10.3201 10.3201 10.4694 10.4694 10.5991 10.5991 10.6197 10.6197 10.8307 10.8307 10.8990 10.8990 10.9857 10.9857 11.4045 11.4045 11.4287 11.4287 11.9502 11.9502 12.0109 12.0109 12.1609 12.1609 12.4041 12.4041 12.7650 12.7650 12.9815 12.9815 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 0.9984 0.9984 0.8756 0.8756 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3628 PWs) bands (ev): -36.8945 -36.8945 -36.8945 -36.8945 -15.9245 -15.9245 -15.9022 -15.9022 -15.4917 -15.4917 -15.3984 -15.3984 -15.3245 -15.3245 -15.2535 -15.2535 7.8768 7.8768 7.8784 7.8784 9.0507 9.0507 9.0534 9.0534 9.8297 9.8297 9.8341 9.8341 9.9416 9.9416 9.9461 9.9461 10.0723 10.0723 10.0745 10.0745 10.4676 10.4676 10.4790 10.4790 10.8010 10.8010 10.8028 10.8028 11.0207 11.0207 11.0554 11.0554 11.3311 11.3311 11.3507 11.3507 11.7803 11.7803 11.8389 11.8389 12.3259 12.3259 12.3407 12.3407 12.8901 12.8901 12.9032 12.9032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3620 PWs) bands (ev): -36.9058 -36.9058 -36.8832 -36.8832 -15.9366 -15.9366 -15.8869 -15.8869 -15.4998 -15.4998 -15.3783 -15.3783 -15.3428 -15.3428 -15.2499 -15.2499 7.4044 7.4044 8.1779 8.1779 8.8560 8.8560 9.1044 9.1044 9.5625 9.5625 9.6819 9.6819 9.9747 9.9747 10.1621 10.1621 10.1893 10.1893 10.2309 10.2309 10.3607 10.3607 10.6076 10.6076 10.6546 10.6546 10.8277 10.8277 10.9534 10.9534 11.2293 11.2293 11.4543 11.4543 11.7171 11.7171 11.7684 11.7684 11.8122 11.8122 12.2806 12.2806 12.5881 12.5881 12.8271 12.8271 13.1095 13.1095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3615 PWs) bands (ev): -36.9058 -36.9058 -36.8832 -36.8832 -15.9366 -15.9366 -15.8868 -15.8868 -15.4999 -15.4999 -15.3780 -15.3780 -15.3431 -15.3431 -15.2499 -15.2499 7.3828 7.3828 8.3148 8.3148 8.6538 8.6538 9.2036 9.2036 9.5534 9.5534 9.6281 9.6281 10.1003 10.1003 10.1173 10.1173 10.1646 10.1646 10.2390 10.2390 10.3681 10.3681 10.4873 10.4873 10.6501 10.6501 10.8078 10.8078 11.1670 11.1670 11.2309 11.2309 11.4990 11.4990 11.5911 11.5911 11.7425 11.7425 11.8387 11.8387 12.2841 12.2841 12.5275 12.5275 12.7515 12.7515 13.2443 13.2443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3620 PWs) bands (ev): -36.9058 -36.9058 -36.8832 -36.8832 -15.9366 -15.9366 -15.8869 -15.8869 -15.4998 -15.4998 -15.3783 -15.3783 -15.3428 -15.3428 -15.2499 -15.2499 7.4044 7.4044 8.1779 8.1779 8.8560 8.8560 9.1044 9.1044 9.5625 9.5625 9.6819 9.6819 9.9747 9.9747 10.1621 10.1621 10.1893 10.1893 10.2309 10.2309 10.3607 10.3607 10.6076 10.6076 10.6546 10.6546 10.8277 10.8277 10.9534 10.9534 11.2293 11.2293 11.4543 11.4543 11.7171 11.7171 11.7684 11.7684 11.8122 11.8122 12.2806 12.2806 12.5881 12.5881 12.8271 12.8271 13.1095 13.1095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0375 ev ! total energy = -440.76824410 Ry Harris-Foulkes estimate = -440.76824411 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.84261599 Ry hartree contribution = 71.01944642 Ry xc contribution = -157.80522491 Ry ewald contribution = -308.13918443 Ry smearing contrib. (-TS) = -0.00066520 Ry convergence has been achieved in 29 iterations Writing output data file ScFe2.save init_run : 3.04s CPU 3.19s WALL ( 1 calls) electrons : 161.22s CPU 163.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.34s CPU 2.41s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 133.53s CPU 135.73s WALL ( 30 calls) sum_band : 24.54s CPU 24.82s WALL ( 30 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 30 calls) v_h : 0.01s CPU 0.01s WALL ( 30 calls) v_xc : 0.14s CPU 0.15s WALL ( 30 calls) newd : 2.84s CPU 2.88s WALL ( 30 calls) mix_rho : 0.12s CPU 0.11s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.32s WALL ( 1952 calls) cegterg : 127.59s CPU 129.20s WALL ( 960 calls) Called by sum_band: sum_band:bec : 6.30s CPU 6.29s WALL ( 960 calls) addusdens : 1.67s CPU 1.68s WALL ( 30 calls) Called by *egterg: h_psi : 83.62s CPU 84.92s WALL ( 3921 calls) s_psi : 6.04s CPU 6.14s WALL ( 3921 calls) g_psi : 0.15s CPU 0.13s WALL ( 2929 calls) cdiaghg : 29.66s CPU 30.23s WALL ( 3857 calls) cegterg:over : 3.35s CPU 3.38s WALL ( 2929 calls) cegterg:upda : 2.69s CPU 2.57s WALL ( 2929 calls) cegterg:last : 1.22s CPU 1.14s WALL ( 1030 calls) cdiaghg:chol : 1.78s CPU 1.76s WALL ( 3857 calls) cdiaghg:inve : 1.03s CPU 1.12s WALL ( 3857 calls) cdiaghg:para : 1.93s CPU 1.99s WALL ( 7714 calls) Called by h_psi: h_psi:vloc : 70.15s CPU 71.44s WALL ( 3921 calls) h_psi:vnl : 13.28s CPU 13.32s WALL ( 3921 calls) add_vuspsi : 7.42s CPU 7.36s WALL ( 3921 calls) General routines calbec : 8.11s CPU 8.04s WALL ( 4881 calls) fft : 0.28s CPU 0.32s WALL ( 924 calls) ffts : 0.07s CPU 0.05s WALL ( 240 calls) fftw : 77.57s CPU 79.01s WALL ( 774256 calls) interpolate : 0.14s CPU 0.14s WALL ( 240 calls) Parallel routines fft_scatter : 25.20s CPU 25.79s WALL ( 775420 calls) PWSCF : 2m47.53s CPU 2m51.79s WALL This run was terminated on: 18:14:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=