Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:12: 4 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 30 9 1629 1076 175 Max 40 31 10 1636 1092 181 Sum 1279 973 293 52255 34609 5673 bravais-lattice index = 14 lattice parameter (alat) = 6.0420 a.u. unit-cell volume = 822.7641 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.042021 celldm(2)= 1.824289 celldm(3)= 2.044725 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.824289 0.000000 ) a(3) = ( 0.000000 0.000000 2.044725 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.548159 -0.000000 ) b(3) = ( 0.000000 0.000000 0.489063 ) PseudoPot. # 1 for Fe read from file: /home/autes/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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9121446 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0223626 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9121446 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0223626 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1222658), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.2445316), wk = 0.0078125 k( 4) = ( 0.0000000 0.1370397 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1370397 0.1222658), wk = 0.0312500 k( 6) = ( 0.0000000 0.1370397 -0.2445316), wk = 0.0156250 k( 7) = ( 0.0000000 -0.2740793 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.2740793 0.1222658), wk = 0.0156250 k( 9) = ( 0.0000000 -0.2740793 -0.2445316), wk = 0.0078125 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 -0.0000000 0.1222658), wk = 0.0312500 k( 12) = ( 0.1250000 -0.0000000 -0.2445316), wk = 0.0156250 k( 13) = ( 0.1250000 0.1370397 -0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.1370397 0.1222658), wk = 0.0625000 k( 15) = ( 0.1250000 0.1370397 -0.2445316), wk = 0.0312500 k( 16) = ( 0.1250000 -0.2740793 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.2740793 0.1222658), wk = 0.0312500 k( 18) = ( 0.1250000 -0.2740793 -0.2445316), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 -0.0000000 0.1222658), wk = 0.0312500 k( 21) = ( 0.2500000 -0.0000000 -0.2445316), wk = 0.0156250 k( 22) = ( 0.2500000 0.1370397 -0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.1370397 0.1222658), wk = 0.0625000 k( 24) = ( 0.2500000 0.1370397 -0.2445316), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2740793 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.2740793 0.1222658), wk = 0.0312500 k( 27) = ( 0.2500000 -0.2740793 -0.2445316), wk = 0.0156250 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 -0.0000000 0.1222658), wk = 0.0312500 k( 30) = ( 0.3750000 -0.0000000 -0.2445316), wk = 0.0156250 k( 31) = ( 0.3750000 0.1370397 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1370397 0.1222658), wk = 0.0625000 k( 33) = ( 0.3750000 0.1370397 -0.2445316), wk = 0.0312500 k( 34) = ( 0.3750000 -0.2740793 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.2740793 0.1222658), wk = 0.0312500 k( 36) = ( 0.3750000 -0.2740793 -0.2445316), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.1222658), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.2445316), wk = 0.0078125 k( 40) = ( -0.5000000 0.1370397 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.1370397 0.1222658), wk = 0.0312500 k( 42) = ( -0.5000000 0.1370397 -0.2445316), wk = 0.0156250 k( 43) = ( -0.5000000 -0.2740793 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.2740793 0.1222658), wk = 0.0156250 k( 45) = ( -0.5000000 -0.2740793 -0.2445316), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0312500 k( 12) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0312500 k( 30) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0625000 k( 33) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0078125 k( 40) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 42) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 52255 G-vectors FFT dimensions: ( 30, 60, 64) Smooth grid: 34609 G-vectors FFT dimensions: ( 27, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 300, 44) NL pseudopotentials 0.47 Mb ( 150, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1636) G-vector shells 0.01 Mb ( 813) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 300, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.27 Mb ( 204, 2, 44) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 35.99659, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 47.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 11.5 secs total energy = -201.38788864 Ry Harris-Foulkes estimate = -202.26989236 Ry estimated scf accuracy < 1.85574980 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-03, avg # of iterations = 4.4 total cpu time spent up to now is 18.8 secs total energy = -201.33715638 Ry Harris-Foulkes estimate = -203.18455552 Ry estimated scf accuracy < 12.32542747 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-03, avg # of iterations = 3.3 total cpu time spent up to now is 25.4 secs total energy = -202.09009518 Ry Harris-Foulkes estimate = -202.13183331 Ry estimated scf accuracy < 0.15207842 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 4.0 total cpu time spent up to now is 32.8 secs total energy = -202.11929628 Ry Harris-Foulkes estimate = -202.13791718 Ry estimated scf accuracy < 0.08926242 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 1.4 total cpu time spent up to now is 37.8 secs total energy = -202.12839580 Ry Harris-Foulkes estimate = -202.12901541 Ry estimated scf accuracy < 0.00485551 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 4.5 total cpu time spent up to now is 46.4 secs total energy = -202.12902313 Ry Harris-Foulkes estimate = -202.13069061 Ry estimated scf accuracy < 0.01185492 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.6 total cpu time spent up to now is 51.5 secs total energy = -202.12948931 Ry Harris-Foulkes estimate = -202.12956142 Ry estimated scf accuracy < 0.00091943 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 2.6 total cpu time spent up to now is 57.0 secs total energy = -202.12953921 Ry Harris-Foulkes estimate = -202.12956957 Ry estimated scf accuracy < 0.00014467 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 3.7 total cpu time spent up to now is 64.6 secs total energy = -202.12959158 Ry Harris-Foulkes estimate = -202.12960635 Ry estimated scf accuracy < 0.00012045 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 69.5 secs total energy = -202.12959683 Ry Harris-Foulkes estimate = -202.12959687 Ry estimated scf accuracy < 0.00001208 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 2.5 total cpu time spent up to now is 74.9 secs total energy = -202.12959696 Ry Harris-Foulkes estimate = -202.12959767 Ry estimated scf accuracy < 0.00000567 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 2.8 total cpu time spent up to now is 80.7 secs total energy = -202.12959783 Ry Harris-Foulkes estimate = -202.12959780 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 4.6 total cpu time spent up to now is 90.1 secs total energy = -202.12959792 Ry Harris-Foulkes estimate = -202.12959796 Ry estimated scf accuracy < 0.00000016 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.5 total cpu time spent up to now is 98.4 secs total energy = -202.12959795 Ry Harris-Foulkes estimate = -202.12959805 Ry estimated scf accuracy < 0.00000080 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 105.8 secs total energy = -202.12959802 Ry Harris-Foulkes estimate = -202.12959802 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 112.5 secs total energy = -202.12959802 Ry Harris-Foulkes estimate = -202.12959802 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 2.8 total cpu time spent up to now is 119.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4329 PWs) bands (ev): -3.3079 -3.3079 -0.6779 -0.6779 -0.2834 -0.2834 0.1471 0.1471 3.3945 3.3945 4.5027 4.5027 5.5831 5.5831 6.3104 6.3104 6.3455 6.3455 7.1685 7.1685 7.8370 7.8370 8.0676 8.0676 8.1283 8.1283 8.2139 8.2139 8.6223 8.6223 8.8260 8.8260 8.8763 8.8763 8.9961 8.9961 10.3013 10.3013 11.3319 11.3319 12.7859 12.7859 13.3054 13.3054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1223 ( 4349 PWs) bands (ev): -3.1002 -3.1002 -1.5658 -1.5658 0.2411 0.2411 0.2925 0.2925 3.5209 3.5210 4.7096 4.7101 5.0023 5.0025 6.2481 6.2489 6.6926 6.6942 7.8113 7.8214 7.8775 7.8821 8.0480 8.0539 8.1398 8.1409 8.1589 8.1592 8.7171 8.7194 8.8028 8.8050 8.8413 8.8436 8.9730 8.9737 10.4693 10.4724 11.2622 11.2638 11.6573 11.6585 12.5224 12.5401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2445 ( 4350 PWs) bands (ev): -2.4947 -2.4947 -2.4946 -2.4946 0.4145 0.4145 0.4146 0.4146 3.9267 3.9267 3.9269 3.9269 5.9565 5.9565 5.9580 5.9580 7.2336 7.2336 7.2371 7.2371 7.9563 7.9563 7.9642 7.9642 8.1593 8.1593 8.1642 8.1642 8.7750 8.7750 8.7753 8.7753 8.9613 8.9613 8.9628 8.9628 11.1918 11.1918 11.2012 11.2012 11.7212 11.7212 11.7226 11.7226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1370-0.0000 ( 4350 PWs) bands (ev): -3.0432 -3.0432 -1.1980 -1.1978 -0.1877 -0.1876 -0.0609 -0.0608 3.8350 3.8351 4.3122 4.3126 4.7021 4.7034 7.0689 7.0730 7.1028 7.1041 7.6159 7.6163 7.8790 7.8872 8.0822 8.0906 8.1118 8.1204 8.3099 8.3214 8.7117 8.7353 8.8040 8.8064 8.8487 8.8627 8.8976 8.9022 10.6592 10.6612 11.7715 11.7724 12.0690 12.0875 12.9545 12.9642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1370 0.1223 ( 4345 PWs) bands (ev): -2.8410 -2.8410 -1.4781 -1.4781 -0.5838 -0.5838 0.1447 0.1448 3.9759 3.9759 4.6768 4.6776 5.3795 5.3799 6.5976 6.5980 7.0642 7.0659 7.6636 7.6657 7.9165 7.9252 8.0462 8.0559 8.1036 8.1232 8.1606 8.1707 8.6216 8.6273 8.7954 8.7986 8.8220 8.8377 8.8760 8.8923 11.0221 11.0260 11.4677 11.4700 11.6139 11.6181 12.0785 12.0805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1370-0.2445 ( 4342 PWs) bands (ev): -2.2619 -2.2619 -2.2618 -2.2618 -0.2612 -0.2612 -0.2611 -0.2611 4.6207 4.6207 4.6212 4.6212 6.4348 6.4348 6.4365 6.4365 7.0132 7.0132 7.0162 7.0162 7.9318 7.9318 7.9422 7.9422 8.0997 8.0997 8.1131 8.1131 8.6415 8.6415 8.6460 8.6460 8.8250 8.8250 8.8302 8.8302 10.5818 10.5818 10.5857 10.5857 12.5920 12.5920 12.6127 12.6127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2741 0.0000 ( 4364 PWs) bands (ev): -2.2784 -2.2784 -2.2783 -2.2783 -0.0543 -0.0543 -0.0543 -0.0543 3.5322 3.5322 3.5323 3.5323 6.8853 6.8853 6.8895 6.8895 7.3676 7.3676 7.3703 7.3703 8.0376 8.0376 8.0525 8.0525 8.2212 8.2212 8.2351 8.2351 8.7342 8.7342 8.7348 8.7348 8.8116 8.8116 8.8180 8.8180 11.8274 11.8274 11.8335 11.8335 12.5182 12.5182 12.5247 12.5247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2741 0.1223 ( 4342 PWs) bands (ev): -2.1108 -2.1108 -2.1108 -2.1108 -0.5128 -0.5128 -0.5127 -0.5127 4.2764 4.2764 4.2767 4.2767 6.7432 6.7432 6.7464 6.7464 7.5355 7.5355 7.5378 7.5378 8.0155 8.0155 8.0445 8.0445 8.1587 8.1587 8.1914 8.1914 8.3960 8.3960 8.3995 8.3995 8.8330 8.8330 8.8356 8.8356 10.9044 10.9044 10.9072 10.9072 12.6045 12.6045 12.6221 12.6221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2741-0.2445 ( 4340 PWs) bands (ev): -1.8334 -1.8334 -1.8334 -1.8334 -1.0196 -1.0196 -1.0196 -1.0196 5.3010 5.3010 5.3010 5.3010 6.3372 6.3372 6.3372 6.3372 7.5461 7.5461 7.5461 7.5461 8.0003 8.0003 8.0003 8.0003 8.0943 8.0943 8.0943 8.0943 8.2343 8.2343 8.2343 8.2343 8.8547 8.8547 8.8547 8.8547 10.2050 10.2050 10.2050 10.2050 12.3844 12.3844 12.3844 12.3844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4333 PWs) bands (ev): -3.0798 -3.0798 -0.4848 -0.4848 -0.0820 -0.0820 0.3359 0.3359 3.6428 3.6428 4.6947 4.6947 5.6717 5.6717 6.4367 6.4367 6.4948 6.4948 7.2528 7.2528 7.5874 7.5874 8.0461 8.0461 8.0910 8.0910 8.1853 8.1853 8.5960 8.5960 8.6817 8.6817 8.7899 8.7899 8.9638 8.9638 9.8931 9.8931 10.4179 10.4179 12.0638 12.0638 12.6392 12.6392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1223 ( 4348 PWs) bands (ev): -2.8731 -2.8731 -1.3519 -1.3519 0.4272 0.4272 0.4717 0.4717 3.7522 3.7523 4.9195 4.9201 5.2024 5.2027 6.2846 6.2851 6.7852 6.7869 7.6468 7.6501 7.6810 7.6864 7.9555 7.9569 8.1144 8.1159 8.3519 8.3538 8.5371 8.5386 8.6322 8.6331 8.9040 8.9064 9.0173 9.0176 10.1135 10.1156 10.6823 10.6837 11.3332 11.3413 11.5493 11.5536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2445 ( 4368 PWs) bands (ev): -2.2715 -2.2715 -2.2713 -2.2713 0.5932 0.5933 0.5935 0.5935 4.1407 4.1407 4.1409 4.1412 6.1285 6.1291 6.1306 6.1338 7.1965 7.1997 7.2019 7.2055 7.8299 7.8386 7.9044 7.9146 8.0887 8.0948 8.1466 8.1524 8.4857 8.4866 8.5317 8.5342 9.0516 9.0524 9.0783 9.0807 10.6459 10.6491 10.7298 10.7377 11.5807 11.5916 11.5927 11.5936 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1370-0.0000 ( 4350 PWs) bands (ev): -2.8180 -2.8179 -1.0028 -1.0027 0.0123 0.0123 0.1493 0.1494 4.0531 4.0532 4.5045 4.5048 4.8814 4.8827 7.0792 7.0842 7.1268 7.1288 7.6666 7.6731 7.7121 7.7160 7.8265 7.8296 8.0899 8.0933 8.3744 8.3767 8.6063 8.6076 8.7160 8.7335 8.8963 8.9067 8.9280 8.9335 10.2155 10.2170 10.9074 10.9079 12.0017 12.0327 12.3858 12.4153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1370 0.1223 ( 4338 PWs) bands (ev): -2.6171 -2.6170 -1.2748 -1.2747 -0.3698 -0.3698 0.3381 0.3382 4.1851 4.1855 4.8685 4.8693 5.5198 5.5203 6.6893 6.6904 7.0645 7.0666 7.5893 7.5956 7.7685 7.7756 7.8893 7.8914 8.0947 8.1016 8.2935 8.2955 8.5245 8.5260 8.6101 8.6157 8.8333 8.8376 8.9801 8.9853 10.4975 10.4995 11.0865 11.0923 11.5320 11.5406 11.7018 11.7039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1370-0.2445 ( 4338 PWs) bands (ev): -2.0434 -2.0432 -2.0432 -2.0431 -0.0592 -0.0590 -0.0585 -0.0584 4.7973 4.7986 4.8012 4.8032 6.5839 6.5843 6.5871 6.5907 6.9348 6.9440 6.9447 6.9516 7.8465 7.8627 7.8703 7.8853 8.1347 8.1458 8.1616 8.1689 8.4591 8.4625 8.5250 8.5289 8.8529 8.8678 8.8818 8.8997 10.6092 10.6134 10.6195 10.6199 11.1404 11.1528 11.2004 11.2084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2741 0.0000 ( 4352 PWs) bands (ev): -2.0636 -2.0636 -2.0625 -2.0624 0.1467 0.1467 0.1472 0.1473 3.7516 3.7519 3.7603 3.7604 6.8502 6.8513 6.8534 6.8551 7.3802 7.3817 7.3971 7.4018 7.9357 7.9455 7.9747 7.9868 8.1889 8.1992 8.1998 8.2057 8.5907 8.5913 8.6209 8.6213 8.9041 8.9113 8.9317 8.9367 11.1023 11.1070 11.1773 11.1790 12.1334 12.1383 12.1833 12.1878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2741 0.1223 ( 4352 PWs) bands (ev): -1.8990 -1.8990 -1.8980 -1.8979 -0.2998 -0.2992 -0.2992 -0.2985 4.4662 4.4699 4.4768 4.4799 6.7333 6.7375 6.7392 6.7411 7.4779 7.4844 7.4947 7.5059 7.8489 7.8594 7.8937 7.9101 8.2667 8.2839 8.2892 8.2959 8.4100 8.4169 8.4411 8.4504 8.8047 8.8203 8.8251 8.8394 10.8300 10.8369 10.8919 10.8962 11.5267 11.5371 11.5692 11.5820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2741-0.2445 ( 4344 PWs) bands (ev): -1.6305 -1.6305 -1.6305 -1.6305 -0.7913 -0.7913 -0.7905 -0.7905 5.4603 5.4603 5.4679 5.4679 6.3455 6.3455 6.3496 6.3496 7.6108 7.6108 7.6123 7.6123 7.7173 7.7173 7.7216 7.7216 8.0381 8.0381 8.0476 8.0476 8.5279 8.5279 8.5592 8.5592 8.8390 8.8390 8.8782 8.8782 10.1955 10.1955 10.1993 10.1993 11.8117 11.8117 11.8139 11.8139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4351 PWs) bands (ev): -2.4049 -2.4049 0.0382 0.0382 0.5031 0.5031 0.8773 0.8773 4.3627 4.3627 5.1691 5.1691 5.7895 5.7895 6.1592 6.1592 6.6445 6.6445 6.8805 6.8805 7.4516 7.4516 7.6817 7.6817 7.7194 7.7194 8.0120 8.0120 8.4248 8.4248 8.4977 8.4977 8.5563 8.5563 8.8590 8.8590 9.2288 9.2288 10.2451 10.2451 10.3850 10.3850 11.0699 11.0699 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 0.2270 0.2270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1223 ( 4332 PWs) bands (ev): -2.2022 -2.2022 -0.7347 -0.7346 0.9544 0.9545 0.9598 0.9599 4.4073 4.4077 5.4967 5.4975 5.7354 5.7384 5.9887 5.9892 6.5795 6.5810 6.8359 6.8375 7.0748 7.0748 7.6482 7.6517 7.9904 7.9912 8.2730 8.2744 8.3449 8.3471 8.4795 8.4888 8.8944 8.8964 9.0172 9.0173 9.3143 9.3155 9.9816 9.9842 10.7436 10.7476 11.2736 11.2793 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2445 ( 4350 PWs) bands (ev): -1.6157 -1.6156 -1.6152 -1.6152 1.0844 1.0845 1.0866 1.0867 4.7100 4.7110 4.7346 4.7352 6.2406 6.2456 6.2769 6.2774 6.9767 6.9788 6.9837 6.9868 7.1075 7.1109 7.1442 7.1479 8.0113 8.0143 8.0503 8.0524 8.2323 8.2337 8.2359 8.2371 9.0635 9.0640 9.0686 9.0689 9.6391 9.6426 9.6681 9.6682 11.2249 11.2365 11.3029 11.3102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1370-0.0000 ( 4344 PWs) bands (ev): -2.1535 -2.1535 -0.4520 -0.4519 0.5893 0.5894 0.7437 0.7438 4.6753 4.6754 4.9860 4.9860 5.3426 5.3436 6.1908 6.1919 7.0766 7.0778 7.2610 7.2624 7.3649 7.3688 7.6516 7.6532 7.7532 7.7553 8.2732 8.2974 8.3736 8.3784 8.3881 8.4071 8.5982 8.6101 8.8866 8.8875 9.4840 9.4849 10.4732 10.4758 10.9449 10.9489 11.0299 11.0311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1370 0.1223 ( 4341 PWs) bands (ev): -1.9577 -1.9577 -0.6935 -0.6934 0.2530 0.2531 0.8798 0.8799 4.7451 4.7458 5.3554 5.3568 5.6907 5.6912 6.4682 6.4702 6.8474 6.8547 7.0179 7.0257 7.3502 7.3526 7.5960 7.5993 7.7311 7.7344 8.2378 8.2409 8.3045 8.3078 8.4553 8.4666 8.7596 8.7674 8.9791 8.9823 9.5155 9.5174 10.2295 10.2321 10.7173 10.7204 11.0049 11.0100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1370-0.2445 ( 4330 PWs) bands (ev): -1.4045 -1.4042 -1.4041 -1.4039 0.5185 0.5194 0.5196 0.5205 5.1894 5.1946 5.2080 5.2143 6.3644 6.3733 6.3892 6.3983 6.9897 6.9953 7.0101 7.0182 7.3008 7.3049 7.3192 7.3203 7.9862 7.9887 8.0281 8.0345 8.3027 8.3078 8.3115 8.3159 8.9041 8.9146 8.9250 8.9395 9.8002 9.8059 9.8067 9.8113 10.5698 10.5771 10.6406 10.6496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2741 0.0000 ( 4344 PWs) bands (ev): -1.4367 -1.4367 -1.4341 -1.4340 0.7180 0.7180 0.7191 0.7192 4.3712 4.3718 4.4095 4.4098 6.5434 6.5440 6.5752 6.5776 6.8532 6.8582 6.9200 6.9226 7.5910 7.5924 7.7226 7.7238 7.8863 7.8893 7.9574 7.9624 8.3959 8.3974 8.4249 8.4287 8.8418 8.8490 8.8716 8.8736 10.2632 10.2648 10.3406 10.3410 10.8396 10.8436 10.8987 10.8991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2741 0.1223 ( 4340 PWs) bands (ev): -1.2828 -1.2828 -1.2806 -1.2805 0.3178 0.3188 0.3190 0.3201 4.9331 4.9383 4.9781 4.9831 6.4712 6.4746 6.4959 6.5002 6.9735 6.9791 7.0403 7.0422 7.6670 7.6781 7.7375 7.7461 7.8164 7.8302 7.8752 7.8802 8.4056 8.4081 8.4088 8.4102 8.7975 8.8228 8.8252 8.8504 9.9679 9.9717 10.0118 10.0185 10.9058 10.9077 10.9120 10.9177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2741-0.2445 ( 4348 PWs) bands (ev): -1.0445 -1.0445 -1.0443 -1.0443 -0.1205 -0.1205 -0.1189 -0.1189 5.7945 5.7945 5.8009 5.8009 6.0089 6.0089 6.0120 6.0120 7.3335 7.3335 7.3391 7.3391 7.5859 7.5859 7.5981 7.5981 8.0702 8.0702 8.0823 8.0823 8.1699 8.1699 8.1804 8.1804 8.8621 8.8621 8.9037 8.9037 9.7224 9.7224 9.7347 9.7347 10.6241 10.6241 10.6379 10.6379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4337 PWs) bands (ev): -1.3304 -1.3304 0.5251 0.5251 1.3634 1.3634 1.6306 1.6306 4.2482 4.2482 5.4458 5.4458 5.6526 5.6526 5.9019 5.9019 6.1589 6.1589 6.2468 6.2468 7.0404 7.0404 7.2630 7.2630 7.5832 7.5832 7.7320 7.7320 8.2419 8.2419 8.3444 8.3444 8.5604 8.5604 8.9118 8.9118 9.2250 9.2250 9.6498 9.6498 10.4240 10.4240 10.5145 10.5145 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 0.2800 0.2800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1223 ( 4321 PWs) bands (ev): -1.1404 -1.1404 0.1121 0.1121 1.4650 1.4650 1.6486 1.6486 4.3607 4.3618 5.0956 5.0979 5.3945 5.3963 6.2200 6.2336 6.3582 6.3647 6.5745 6.5856 6.7545 6.7587 7.2830 7.2879 7.4922 7.4927 8.1263 8.1425 8.2123 8.2136 8.3148 8.3229 8.5271 8.5369 8.9302 8.9311 9.2534 9.2535 9.5471 9.5478 10.2780 10.2814 10.7354 10.7416 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 0.0459 0.0457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2445 ( 4306 PWs) bands (ev): -0.6069 -0.6068 -0.6053 -0.6053 1.6096 1.6097 1.6218 1.6219 4.4658 4.4659 4.5908 4.5910 5.6821 5.6832 5.8969 5.8975 6.6276 6.6280 6.8258 6.8329 7.0521 7.0650 7.1973 7.2009 7.8089 7.8126 7.8222 7.8307 8.1851 8.1876 8.1997 8.2028 8.8735 8.8755 8.8774 8.8796 9.4357 9.4369 9.4429 9.4448 10.0849 10.0876 10.1296 10.1302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1370-0.0000 ( 4325 PWs) bands (ev): -1.1082 -1.1082 0.2296 0.2298 1.4075 1.4076 1.4986 1.4990 4.4950 4.4952 5.1041 5.1042 5.4839 5.4878 5.7335 5.7348 6.3025 6.3079 6.6893 6.6947 6.8205 6.8218 7.0731 7.0794 7.4923 7.4958 7.6393 7.6457 8.2630 8.2634 8.3930 8.3948 8.6024 8.6076 8.8977 8.8983 9.4381 9.4397 9.6471 9.6476 10.4185 10.4203 10.9062 10.9069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1370 0.1223 ( 4332 PWs) bands (ev): -0.9282 -0.9282 0.0844 0.0846 1.1732 1.1734 1.5318 1.5320 4.3399 4.3407 5.0836 5.0855 5.5106 5.5145 5.7823 5.7839 6.2148 6.2225 6.8789 6.8852 7.0893 7.1035 7.2021 7.2136 7.3631 7.3728 8.0310 8.0355 8.2653 8.2683 8.4593 8.4733 8.5885 8.6039 8.9323 8.9351 9.3639 9.3651 9.6295 9.6305 10.3600 10.3645 10.8106 10.8135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1370-0.2445 ( 4332 PWs) bands (ev): -0.4426 -0.4420 -0.4412 -0.4406 1.2934 1.2935 1.2999 1.3001 4.4824 4.4938 4.5294 4.5398 5.6920 5.7024 5.7032 5.7092 6.7331 6.7359 6.7451 6.7617 7.1233 7.1459 7.2141 7.2231 7.9894 8.0055 8.0356 8.0361 8.2427 8.2444 8.2577 8.2598 8.8921 8.8994 8.9346 8.9407 9.4128 9.4203 9.4309 9.4383 10.3867 10.4089 10.4168 10.4348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2741-0.0000 ( 4334 PWs) bands (ev): -0.5013 -0.5013 -0.4964 -0.4963 1.4538 1.4538 1.4560 1.4562 4.7453 4.7466 4.9059 4.9076 5.5593 5.5622 5.7880 5.7886 5.9822 5.9827 6.0084 6.0096 6.9256 6.9290 7.0241 7.0243 7.7430 7.7479 7.9098 7.9166 8.3608 8.3682 8.3753 8.3757 8.7634 8.7692 8.7884 8.7884 9.6883 9.6897 9.7478 9.7512 10.5599 10.5601 10.6228 10.6234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2741 0.1223 ( 4336 PWs) bands (ev): -0.3753 -0.3751 -0.3711 -0.3709 1.1991 1.1998 1.2015 1.2024 4.6267 4.6329 4.6916 4.6976 5.5753 5.5938 5.5944 5.6094 6.4003 6.4246 6.4855 6.5103 7.1010 7.1138 7.1388 7.1536 7.7314 7.7759 7.8036 7.8487 8.4176 8.4178 8.4247 8.4283 8.8483 8.8500 8.8951 8.8970 9.5634 9.5676 9.5979 9.6016 10.8696 10.8930 10.8957 10.9125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2741-0.2445 ( 4324 PWs) bands (ev): -0.2018 -0.2018 -0.2013 -0.2013 0.9063 0.9063 0.9078 0.9078 4.7871 4.7871 4.7882 4.7882 5.1388 5.1388 5.1605 5.1605 6.9795 6.9795 7.0333 7.0333 7.1985 7.1985 7.2063 7.2063 8.0952 8.0952 8.1357 8.1357 8.2946 8.2946 8.3119 8.3119 8.9806 8.9806 9.0511 9.0511 9.3846 9.3846 9.3906 9.3906 10.8170 10.8170 10.8549 10.8549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4314 PWs) bands (ev): -0.0651 -0.0651 -0.0651 -0.0651 2.0045 2.0045 2.0045 2.0045 4.3759 4.3759 4.3759 4.3759 5.3311 5.3311 5.3311 5.3311 6.6747 6.6747 6.6747 6.6747 7.1033 7.1033 7.1033 7.1033 7.2215 7.2215 7.2215 7.2215 8.2510 8.2510 8.2510 8.2510 8.8513 8.8513 8.8513 8.8513 9.4002 9.4002 9.4002 9.4002 10.6318 10.6318 10.6318 10.6318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1223 ( 4300 PWs) bands (ev): 0.0447 0.0447 0.0485 0.0485 1.7797 1.7797 1.8000 1.8000 4.0753 4.0753 4.1445 4.1445 5.6651 5.6651 5.7735 5.7735 6.5689 6.5689 6.7782 6.7782 7.0243 7.0243 7.0588 7.0588 7.5823 7.5823 7.6041 7.6041 8.1303 8.1303 8.1805 8.1805 8.7094 8.7094 8.7300 8.7300 9.3848 9.3848 9.3866 9.3866 10.2504 10.2504 10.2621 10.2621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2445 ( 4292 PWs) bands (ev): 0.1865 0.1865 0.1921 0.1921 1.5284 1.5284 1.5535 1.5535 3.9340 3.9340 4.0338 4.0338 5.9624 5.9624 6.0537 6.0537 6.4975 6.4975 6.6061 6.6061 6.9162 6.9162 6.9837 6.9837 7.9353 7.9353 7.9391 7.9391 8.2892 8.2892 8.3032 8.3032 8.7233 8.7233 8.7589 8.7589 9.3411 9.3411 9.3623 9.3623 9.8455 9.8455 9.8873 9.8873 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1370 0.0000 ( 4326 PWs) bands (ev): 0.0366 0.0366 0.0415 0.0415 1.8611 1.8611 1.8638 1.8638 4.4980 4.4980 4.5570 4.5570 4.9939 4.9939 4.9981 4.9981 6.6115 6.6115 6.6203 6.6203 6.7807 6.7807 6.8203 6.8203 7.5090 7.5090 7.6248 7.6248 8.2111 8.2111 8.2222 8.2222 8.8384 8.8384 8.8616 8.8616 9.4403 9.4403 9.4434 9.4434 10.4668 10.4668 10.5232 10.5232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1370 0.1223 ( 4308 PWs) bands (ev): 0.1241 0.1242 0.1513 0.1515 1.6896 1.6902 1.8339 1.8341 3.8339 3.8362 4.2795 4.2815 5.0648 5.0661 5.2273 5.2331 6.5493 6.5546 6.6495 6.6520 7.2519 7.2636 7.3097 7.3246 7.4894 7.5176 7.7712 7.7754 8.2518 8.2567 8.2975 8.2994 8.7269 8.7311 8.9370 8.9416 9.3936 9.3983 9.4431 9.4432 10.4751 10.4769 10.8173 10.8230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1370-0.2445 ( 4324 PWs) bands (ev): 0.2547 0.2560 0.2590 0.2605 1.6049 1.6092 1.6252 1.6289 3.7827 3.8019 3.8395 3.8581 5.0544 5.0560 5.0586 5.0642 6.7569 6.7624 6.9070 6.9140 7.1500 7.1832 7.1951 7.2332 8.1073 8.1556 8.1760 8.2136 8.3529 8.3538 8.3690 8.3769 8.7531 8.7888 8.8352 8.8659 9.3712 9.3734 9.3868 9.3887 10.5658 10.5764 10.6108 10.6260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2741 0.0000 ( 4300 PWs) bands (ev): 0.1608 0.1608 0.1685 0.1685 1.6906 1.6906 1.6935 1.6935 4.6747 4.6747 4.7550 4.7550 4.7685 4.7685 4.7760 4.7760 6.3654 6.3654 6.4440 6.4440 6.8484 6.8484 6.8770 6.8770 7.1853 7.1853 7.3691 7.3691 8.3583 8.3583 8.3808 8.3808 8.7843 8.7843 8.7992 8.7992 9.5130 9.5130 9.5361 9.5361 10.3954 10.3954 10.4564 10.4564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2741 0.1223 ( 4312 PWs) bands (ev): 0.2406 0.2409 0.2467 0.2470 1.6923 1.6934 1.6966 1.6973 4.1951 4.2071 4.2521 4.2619 4.4473 4.4602 4.4686 4.4774 6.8759 6.8877 6.9185 6.9243 7.1542 7.1967 7.2627 7.2939 7.3463 7.3872 7.4177 7.4617 8.4153 8.4197 8.4316 8.4328 8.9167 8.9400 8.9792 9.0051 9.4815 9.4842 9.5276 9.5323 10.6767 10.6990 10.7037 10.7217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2741-0.2445 ( 4320 PWs) bands (ev): 0.3341 0.3341 0.3348 0.3348 1.6811 1.6811 1.6814 1.6814 3.9730 3.9730 3.9745 3.9745 4.1375 4.1375 4.1588 4.1588 7.0332 7.0332 7.0394 7.0394 7.2032 7.2032 7.2758 7.2758 8.1350 8.1350 8.1828 8.1828 8.3657 8.3657 8.3912 8.3912 9.1944 9.1944 9.2705 9.2705 9.4124 9.4124 9.4199 9.4199 11.2350 11.2350 11.3194 11.3194 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 0.7869 0.7869 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2122 ev ! total energy = -202.12959802 Ry Harris-Foulkes estimate = -202.12959802 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.43661150 Ry hartree contribution = 34.22359768 Ry xc contribution = -110.87910343 Ry ewald contribution = -119.03742428 Ry smearing contrib. (-TS) = -0.00005649 Ry convergence has been achieved in 17 iterations Writing output data file FeSb2.save init_run : 3.06s CPU 3.43s WALL ( 1 calls) electrons : 112.50s CPU 113.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.59s CPU 2.73s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 95.13s CPU 96.00s WALL ( 17 calls) sum_band : 14.05s CPU 14.24s WALL ( 17 calls) v_of_rho : 0.07s CPU 0.10s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.06s CPU 0.09s WALL ( 18 calls) newd : 3.23s CPU 3.24s WALL ( 18 calls) mix_rho : 0.07s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.33s WALL ( 1575 calls) cegterg : 88.09s CPU 88.91s WALL ( 765 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.83s WALL ( 765 calls) addusdens : 1.02s CPU 1.01s WALL ( 17 calls) Called by *egterg: h_psi : 60.90s CPU 62.74s WALL ( 3122 calls) s_psi : 8.01s CPU 8.06s WALL ( 3122 calls) g_psi : 0.08s CPU 0.12s WALL ( 2312 calls) cdiaghg : 13.61s CPU 12.40s WALL ( 3077 calls) cegterg:over : 3.09s CPU 2.88s WALL ( 2312 calls) cegterg:upda : 0.59s CPU 1.39s WALL ( 2312 calls) cegterg:last : 0.38s CPU 0.71s WALL ( 796 calls) Called by h_psi: h_psi:vloc : 51.32s CPU 52.59s WALL ( 3122 calls) h_psi:vnl : 9.54s CPU 10.03s WALL ( 3122 calls) add_vuspsi : 4.62s CPU 5.61s WALL ( 3122 calls) General routines calbec : 6.58s CPU 5.78s WALL ( 3887 calls) fft : 0.20s CPU 0.25s WALL ( 542 calls) ffts : 0.04s CPU 0.03s WALL ( 140 calls) fftw : 59.76s CPU 59.91s WALL ( 443980 calls) interpolate : 0.09s CPU 0.09s WALL ( 140 calls) Parallel routines fft_scatter : 51.49s CPU 41.95s WALL ( 444662 calls) PWSCF : 1m59.47s CPU 2m 3.27s WALL This run was terminated on: 16:14: 7 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=