Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:35:23 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 20 6 1737 1062 174 Max 28 21 7 1752 1076 180 Sum 997 725 221 62715 38461 6351 bravais-lattice index = 14 lattice parameter (alat) = 6.8673 a.u. unit-cell volume = 855.6237 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.867264 celldm(2)= 1.000000 celldm(3)= 2.641992 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.641992 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.378502 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1261674), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1261674), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1261674), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1261674), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1261674), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1261674), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1261674), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1261674), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1261674), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1261674), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1261674), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1261674), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1261674), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1261674), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1261674), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 62715 G-vectors FFT dimensions: ( 36, 36, 96) Smooth grid: 38461 G-vectors FFT dimensions: ( 32, 32, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 276, 76) NL pseudopotentials 0.49 Mb ( 138, 232) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1746) G-vector shells 0.01 Mb ( 842) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 276, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.54 Mb ( 232, 2, 76) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 63.99436, renormalised to 64.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.95E-04, avg # of iterations = 1.1 total cpu time spent up to now is 14.5 secs total energy = -559.46598017 Ry Harris-Foulkes estimate = -559.94765080 Ry estimated scf accuracy < 0.59164564 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 4.0 total cpu time spent up to now is 22.3 secs total energy = -558.16035367 Ry Harris-Foulkes estimate = -561.37104896 Ry estimated scf accuracy < 17.30108203 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 4.3 total cpu time spent up to now is 29.7 secs total energy = -559.81286751 Ry Harris-Foulkes estimate = -559.93976179 Ry estimated scf accuracy < 0.33653232 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.4 secs total energy = -559.86202122 Ry Harris-Foulkes estimate = -559.87231655 Ry estimated scf accuracy < 0.02719014 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 3.6 total cpu time spent up to now is 40.6 secs total energy = -559.86707470 Ry Harris-Foulkes estimate = -559.87193928 Ry estimated scf accuracy < 0.01347275 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 2.7 total cpu time spent up to now is 45.3 secs total energy = -559.86928610 Ry Harris-Foulkes estimate = -559.86940120 Ry estimated scf accuracy < 0.00026143 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-07, avg # of iterations = 5.2 total cpu time spent up to now is 52.9 secs total energy = -559.86940643 Ry Harris-Foulkes estimate = -559.86942424 Ry estimated scf accuracy < 0.00004457 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 57.6 secs total energy = -559.86941331 Ry Harris-Foulkes estimate = -559.86941397 Ry estimated scf accuracy < 0.00000151 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 3.4 total cpu time spent up to now is 63.8 secs total energy = -559.86941386 Ry Harris-Foulkes estimate = -559.86941395 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 2.6 total cpu time spent up to now is 68.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4849 PWs) bands (ev): -49.1613 -49.1613 -49.1612 -49.1612 -23.4873 -23.4873 -23.4864 -23.4864 -15.8123 -15.8123 -15.8034 -15.8034 -15.7455 -15.7455 -15.7447 -15.7447 -0.5716 -0.5716 0.3321 0.3321 1.6609 1.6609 6.1036 6.1036 6.9142 6.9142 8.2038 8.2038 8.2147 8.2147 8.4284 8.4284 8.7022 8.7022 9.1812 9.1812 9.2009 9.2009 9.5719 9.5719 9.6694 9.6694 10.2857 10.2857 10.2872 10.2872 10.2935 10.2935 10.3403 10.3403 10.7398 10.7398 10.8597 10.8597 10.8703 10.8703 10.8715 10.8715 11.1073 11.1073 12.5398 12.5398 12.7654 12.7654 13.9911 13.9911 14.6929 14.6929 14.7953 14.7953 15.0261 15.0261 15.0540 15.0540 15.1075 15.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1262 ( 4804 PWs) bands (ev): -49.1613 -49.1613 -49.1612 -49.1612 -23.4871 -23.4871 -23.4862 -23.4862 -15.8114 -15.8114 -15.8040 -15.8040 -15.7454 -15.7454 -15.7445 -15.7445 -0.4793 -0.4793 0.1233 0.1233 1.8499 1.8499 5.6406 5.6406 7.4298 7.4298 8.2004 8.2004 8.2125 8.2125 8.4287 8.4287 8.6874 8.6874 9.2817 9.2817 9.4250 9.4250 9.5922 9.5922 9.6707 9.6707 9.9755 9.9755 10.2930 10.2930 10.3623 10.3623 10.3957 10.3957 10.4402 10.4402 10.7223 10.7223 10.7412 10.7412 10.9407 10.9407 11.1897 11.1897 12.5936 12.5936 12.8603 12.8603 13.8543 13.8543 14.2517 14.2517 14.8346 14.8346 15.0289 15.0289 15.0408 15.0408 15.2626 15.2626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 4823 PWs) bands (ev): -49.1608 -49.1608 -49.1607 -49.1607 -23.4899 -23.4899 -23.4887 -23.4887 -15.8154 -15.8154 -15.8063 -15.8063 -15.7562 -15.7562 -15.7549 -15.7549 -0.4117 -0.4117 0.4595 0.4595 1.7995 1.7995 6.2774 6.2774 6.9128 6.9128 8.0293 8.0293 8.2294 8.2294 8.4906 8.4906 8.5207 8.5207 8.6745 8.6745 9.2053 9.2053 9.2177 9.2177 9.5333 9.5333 9.7622 9.7622 10.2082 10.2082 10.2308 10.2308 10.3063 10.3063 10.6002 10.6002 10.6573 10.6573 10.8933 10.8933 11.1517 11.1517 11.8816 11.8816 12.2480 12.2480 12.4242 12.4242 14.2071 14.2071 14.3700 14.3700 14.5909 14.5909 15.0917 15.0917 15.3310 15.3310 15.5303 15.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1262 ( 4828 PWs) bands (ev): -49.1608 -49.1608 -49.1607 -49.1607 -23.4899 -23.4899 -23.4888 -23.4888 -15.8149 -15.8149 -15.8068 -15.8068 -15.7562 -15.7562 -15.7549 -15.7549 -0.3271 -0.3271 0.2716 0.2716 1.9649 1.9649 5.8244 5.8244 7.4355 7.4355 7.9643 7.9643 8.2282 8.2282 8.4909 8.4909 8.6031 8.6031 8.7454 8.7454 8.9858 8.9858 9.3726 9.3726 9.5261 9.5261 9.8760 9.8760 10.2060 10.2060 10.2337 10.2337 10.3446 10.3446 10.5921 10.5921 10.6105 10.6105 10.7397 10.7397 11.0962 11.0962 11.4785 11.4785 12.3524 12.3524 12.5969 12.5969 14.1746 14.1746 14.3251 14.3251 14.4281 14.4281 15.0781 15.0781 15.3048 15.3048 15.6308 15.6308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4815 PWs) bands (ev): -49.1596 -49.1596 -49.1596 -49.1596 -23.4963 -23.4963 -23.4948 -23.4948 -15.8361 -15.8361 -15.8269 -15.8269 -15.7690 -15.7690 -15.7654 -15.7654 0.0312 0.0312 0.7842 0.7842 2.2136 2.2136 6.6238 6.6238 6.7173 6.7173 6.9144 6.9144 7.5190 7.5190 8.2877 8.2877 8.4001 8.4001 8.6734 8.6734 8.9723 8.9723 9.2117 9.2117 9.3667 9.3667 9.7732 9.7732 9.9691 9.9691 10.0095 10.0095 10.0291 10.0291 10.1846 10.1846 10.9594 10.9594 11.1798 11.1798 11.3788 11.3788 11.7543 11.7543 11.9572 11.9572 12.4281 12.4281 13.9687 13.9687 14.1567 14.1567 14.4079 14.4079 15.1628 15.1628 15.3360 15.3360 15.5476 15.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1262 ( 4822 PWs) bands (ev): -49.1596 -49.1596 -49.1596 -49.1596 -23.4963 -23.4963 -23.4949 -23.4949 -15.8360 -15.8360 -15.8271 -15.8271 -15.7689 -15.7689 -15.7655 -15.7655 0.0934 0.0934 0.6598 0.6598 2.3064 2.3064 6.3020 6.3020 6.7874 6.7874 7.2714 7.2714 7.4264 7.4264 8.2763 8.2763 8.3516 8.3516 8.6715 8.6715 8.9439 8.9439 9.2413 9.2413 9.3210 9.3210 9.8081 9.8081 9.9666 9.9666 9.9838 9.9838 10.0882 10.0882 10.5823 10.5823 10.9320 10.9320 10.9881 10.9881 11.1523 11.1523 11.5444 11.5444 11.8540 11.8540 12.9262 12.9262 13.7714 13.7714 14.0164 14.0164 14.4200 14.4200 14.8075 14.8075 15.3704 15.3704 15.9639 15.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 4811 PWs) bands (ev): -49.1584 -49.1584 -49.1584 -49.1584 -23.5023 -23.5023 -23.5014 -23.5014 -15.8669 -15.8669 -15.8614 -15.8614 -15.7674 -15.7674 -15.7650 -15.7650 0.6267 0.6267 1.1067 1.1067 2.9033 2.9033 5.1962 5.1962 6.2005 6.2005 6.4836 6.4836 7.6840 7.6840 8.3301 8.3301 8.4527 8.4527 8.8889 8.8889 8.9596 8.9596 9.0269 9.0269 9.2511 9.2511 9.6390 9.6390 9.7133 9.7133 9.8018 9.8018 10.0753 10.0753 10.1774 10.1774 10.9971 10.9971 11.2467 11.2467 11.3048 11.3048 11.5493 11.5493 11.7272 11.7272 12.1770 12.1770 13.6350 13.6350 14.1500 14.1500 14.7694 14.7694 15.2087 15.2087 15.5017 15.5017 15.7513 15.7513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1262 ( 4804 PWs) bands (ev): -49.1584 -49.1584 -49.1584 -49.1584 -23.5023 -23.5023 -23.5013 -23.5013 -15.8668 -15.8668 -15.8614 -15.8614 -15.7672 -15.7672 -15.7651 -15.7651 0.6566 0.6566 1.0665 1.0665 2.8984 2.8984 5.1722 5.1722 6.3792 6.3792 6.6358 6.6358 7.3303 7.3303 8.3137 8.3137 8.4487 8.4487 8.8875 8.8875 8.9599 8.9599 9.0829 9.0829 9.2834 9.2834 9.5282 9.5282 9.6524 9.6524 9.7736 9.7736 9.8713 9.8713 10.4293 10.4293 10.9990 10.9990 11.0381 11.0381 11.1095 11.1095 11.9130 11.9130 11.9852 11.9852 12.5944 12.5944 13.6498 13.6498 13.6998 13.6998 14.9274 14.9274 15.1578 15.1578 15.2223 15.2223 15.5499 15.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4776 PWs) bands (ev): -49.1579 -49.1579 -49.1579 -49.1579 -23.5043 -23.5043 -23.5043 -23.5043 -15.8787 -15.8787 -15.8787 -15.8787 -15.7643 -15.7643 -15.7643 -15.7643 1.0900 1.0900 1.0900 1.0900 3.8878 3.8878 3.8878 3.8878 6.0195 6.0195 6.0195 6.0195 8.2513 8.2513 8.2513 8.2513 8.6489 8.6489 8.6489 8.6489 9.0703 9.0703 9.0703 9.0703 9.3016 9.3016 9.3016 9.3016 9.6772 9.6772 9.6772 9.6772 10.4916 10.4916 10.4916 10.4916 10.6672 10.6672 10.6672 10.6672 11.0051 11.0051 11.0051 11.0051 12.6503 12.6503 12.6503 12.6503 13.1636 13.1636 13.1636 13.1636 15.6906 15.6906 15.6906 15.6906 15.9537 15.9537 15.9537 15.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1262 ( 4810 PWs) bands (ev): -49.1579 -49.1579 -49.1579 -49.1579 -23.5045 -23.5045 -23.5045 -23.5045 -15.8788 -15.8788 -15.8788 -15.8788 -15.7644 -15.7644 -15.7644 -15.7644 1.0929 1.0929 1.0929 1.0929 3.8446 3.8446 3.8446 3.8446 6.1877 6.1877 6.1877 6.1877 8.0789 8.0789 8.0789 8.0789 8.6466 8.6466 8.6466 8.6466 9.1352 9.1352 9.1352 9.1352 9.3214 9.3214 9.3214 9.3214 9.6267 9.6267 9.6267 9.6267 9.8135 9.8135 9.8135 9.8135 10.9698 10.9698 10.9698 10.9698 11.5855 11.5855 11.5855 11.5855 12.7617 12.7617 12.7617 12.7617 13.1001 13.1001 13.1001 13.1001 15.5561 15.5561 15.5561 15.5561 15.7282 15.7282 15.7282 15.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0155 0.0155 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 4829 PWs) bands (ev): -49.1603 -49.1603 -49.1603 -49.1603 -23.4926 -23.4926 -23.4912 -23.4912 -15.8158 -15.8158 -15.8067 -15.8067 -15.7686 -15.7686 -15.7681 -15.7681 -0.2597 -0.2597 0.5769 0.5769 1.9398 1.9398 6.4328 6.4328 6.9663 6.9663 7.9293 7.9293 8.2120 8.2120 8.3543 8.3543 8.5342 8.5342 8.7083 8.7083 8.7646 8.7646 9.2254 9.2254 9.3122 9.3122 9.6800 9.6800 9.7527 9.7527 10.0916 10.0916 10.1567 10.1567 10.2138 10.2138 10.6082 10.6082 10.9254 10.9254 11.5012 11.5012 11.8160 11.8160 12.3938 12.3938 12.4499 12.4499 13.9009 13.9009 14.1935 14.1935 14.8965 14.8965 15.1156 15.1156 15.2602 15.2602 15.9133 15.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1262 ( 4824 PWs) bands (ev): -49.1603 -49.1603 -49.1603 -49.1603 -23.4926 -23.4926 -23.4911 -23.4911 -15.8153 -15.8153 -15.8072 -15.8072 -15.7687 -15.7687 -15.7681 -15.7681 -0.1823 -0.1823 0.4092 0.4092 2.0830 2.0830 5.9997 5.9997 7.4717 7.4717 7.8499 7.8499 8.2098 8.2098 8.4178 8.4178 8.5325 8.5325 8.6692 8.6692 8.7783 8.7783 9.1979 9.1979 9.4715 9.4715 9.7075 9.7075 9.8273 9.8273 10.0766 10.0766 10.1013 10.1013 10.2167 10.2167 10.7950 10.7950 10.8674 10.8674 10.9529 10.9529 11.7684 11.7684 11.9243 11.9243 12.9980 12.9980 13.8936 13.8936 14.3083 14.3083 14.9558 14.9558 15.1919 15.1919 15.2820 15.2820 15.4639 15.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.9662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 4818 PWs) bands (ev): -49.1591 -49.1591 -49.1591 -49.1591 -23.4988 -23.4988 -23.4972 -23.4972 -15.8325 -15.8325 -15.8237 -15.8237 -15.7853 -15.7853 -15.7806 -15.7806 0.1595 0.1595 0.8731 0.8731 2.3593 2.3593 6.7676 6.7676 6.8087 6.8087 7.0262 7.0262 7.5648 7.5648 8.1882 8.1882 8.2804 8.2804 8.6865 8.6865 8.8354 8.8354 9.0589 9.0589 9.2789 9.2789 9.6077 9.6077 9.6808 9.6808 9.8856 9.8856 10.0402 10.0402 10.0940 10.0940 10.2424 10.2424 10.9838 10.9838 11.1809 11.1809 11.8952 11.8952 12.2720 12.2720 12.6686 12.6686 13.4796 13.4796 14.0771 14.0771 14.4308 14.4308 15.3875 15.3875 15.6124 15.6124 15.7597 15.7597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1262 ( 4822 PWs) bands (ev): -49.1591 -49.1591 -49.1591 -49.1591 -23.4988 -23.4988 -23.4973 -23.4973 -15.8323 -15.8323 -15.8239 -15.8239 -15.7852 -15.7852 -15.7806 -15.7806 0.2157 0.2157 0.7649 0.7649 2.4377 2.4377 6.4326 6.4326 6.9097 6.9097 7.3360 7.3360 7.4717 7.4717 8.1925 8.1925 8.2785 8.2785 8.6875 8.6875 8.8816 8.8816 9.0721 9.0721 9.2477 9.2477 9.5960 9.5960 9.7489 9.7489 9.8862 9.8862 9.9565 9.9565 10.0725 10.0725 10.5632 10.5632 10.9537 10.9537 11.1181 11.1181 11.5264 11.5264 11.8092 11.8092 13.0349 13.0349 13.6734 13.6734 13.9273 13.9273 14.9915 14.9915 15.3003 15.3003 15.5492 15.5492 15.6691 15.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6547 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 4799 PWs) bands (ev): -49.1580 -49.1580 -49.1579 -49.1579 -23.5047 -23.5047 -23.5035 -23.5035 -15.8639 -15.8639 -15.8588 -15.8588 -15.7824 -15.7824 -15.7781 -15.7781 0.7160 0.7160 1.1618 1.1618 3.0589 3.0589 5.3590 5.3590 6.3540 6.3540 6.5030 6.5030 7.7792 7.7792 8.2608 8.2608 8.4001 8.4001 8.7525 8.7525 8.9203 8.9203 9.0029 9.0029 9.1848 9.1848 9.4408 9.4408 9.6993 9.6993 9.8036 9.8036 10.0830 10.0830 10.1448 10.1448 10.3382 10.3382 10.9202 10.9202 11.0192 11.0192 11.2718 11.2718 11.7794 11.7794 12.5815 12.5815 13.0314 13.0314 14.5245 14.5245 15.0671 15.0671 15.2898 15.2898 15.3942 15.3942 15.7325 15.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7092 0.7092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1262 ( 4804 PWs) bands (ev): -49.1580 -49.1580 -49.1579 -49.1579 -23.5047 -23.5047 -23.5036 -23.5036 -15.8639 -15.8639 -15.8588 -15.8588 -15.7824 -15.7824 -15.7782 -15.7782 0.7430 0.7430 1.1266 1.1266 3.0550 3.0550 5.3170 5.3170 6.5198 6.5198 6.6765 6.6765 7.4043 7.4043 8.3214 8.3214 8.4061 8.4061 8.7109 8.7109 8.9237 8.9237 9.0115 9.0115 9.1692 9.1692 9.4335 9.4335 9.6450 9.6450 9.7922 9.7922 9.8867 9.8867 10.2502 10.2502 10.4390 10.4390 10.9334 10.9334 11.0646 11.0646 11.2717 11.2717 12.0813 12.0813 12.2988 12.2988 13.2514 13.2514 14.2602 14.2602 14.9452 14.9452 15.4031 15.4031 15.5667 15.5667 15.7017 15.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 4778 PWs) bands (ev): -49.1575 -49.1575 -49.1575 -49.1575 -23.5069 -23.5069 -23.5062 -23.5062 -15.8768 -15.8768 -15.8755 -15.8755 -15.7796 -15.7796 -15.7761 -15.7761 1.1420 1.1420 1.1421 1.1421 4.0405 4.0405 4.0659 4.0659 6.1023 6.1023 6.1515 6.1515 8.2650 8.2650 8.2742 8.2742 8.5248 8.5248 8.5328 8.5328 9.0331 9.0331 9.0395 9.0395 9.2128 9.2128 9.2165 9.2165 9.7056 9.7056 9.7283 9.7283 10.2905 10.2905 10.3444 10.3444 10.6339 10.6339 10.6812 10.6812 10.8632 10.8632 10.9029 10.9029 11.6714 11.6714 11.7043 11.7043 13.8707 13.8707 14.0047 14.0047 15.3463 15.3463 15.3682 15.3682 15.6113 15.6113 15.6356 15.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1262 ( 4802 PWs) bands (ev): -49.1575 -49.1575 -49.1575 -49.1575 -23.5071 -23.5071 -23.5064 -23.5064 -15.8769 -15.8769 -15.8757 -15.8757 -15.7797 -15.7797 -15.7762 -15.7762 1.1445 1.1445 1.1446 1.1446 3.9996 3.9996 4.0240 4.0240 6.2630 6.2630 6.3179 6.3179 8.0627 8.0627 8.0882 8.0882 8.5340 8.5340 8.5566 8.5566 9.0285 9.0285 9.0876 9.0876 9.2214 9.2214 9.2470 9.2470 9.6703 9.6703 9.7000 9.7000 9.8943 9.8943 9.9042 9.9042 10.7275 10.7275 10.7294 10.7294 11.2813 11.2813 11.3441 11.3441 11.8918 11.8918 11.9190 11.9190 13.5885 13.5885 13.5948 13.5948 15.2454 15.2454 15.3056 15.3056 15.7912 15.7912 15.9211 15.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 4819 PWs) bands (ev): -49.1580 -49.1580 -49.1580 -49.1580 -23.5048 -23.5048 -23.5031 -23.5031 -15.8269 -15.8269 -15.8218 -15.8218 -15.8184 -15.8184 -15.8133 -15.8133 0.5069 0.5069 1.0923 1.0923 2.7954 2.7954 6.7654 6.7654 7.0347 7.0347 7.2682 7.2682 7.5685 7.5685 7.7243 7.7243 7.8612 7.8612 8.2101 8.2101 8.7810 8.7810 8.8410 8.8410 9.1649 9.1649 9.3932 9.3932 9.4204 9.4204 9.7437 9.7437 9.8713 9.8713 9.9926 9.9926 10.2949 10.2949 10.7034 10.7034 10.9610 10.9610 11.6000 11.6000 12.1808 12.1808 12.3369 12.3369 13.2434 13.2434 14.0306 14.0306 14.2010 14.2010 15.8930 15.8930 16.0185 16.0185 16.1442 16.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1262 ( 4811 PWs) bands (ev): -49.1580 -49.1580 -49.1579 -49.1579 -23.5047 -23.5047 -23.5031 -23.5031 -15.8269 -15.8269 -15.8218 -15.8218 -15.8182 -15.8182 -15.8134 -15.8134 0.5468 0.5468 1.0257 1.0257 2.8362 2.8362 6.6231 6.6231 7.0357 7.0357 7.2075 7.2075 7.5657 7.5657 7.8276 7.8276 8.2108 8.2108 8.2459 8.2459 8.7478 8.7478 8.8312 8.8312 9.0160 9.0160 9.2244 9.2244 9.4060 9.4060 9.8137 9.8137 9.8820 9.8820 9.9944 9.9944 10.3695 10.3695 10.8926 10.8926 10.9324 10.9324 11.4830 11.4830 11.6753 11.6753 12.0437 12.0437 13.6116 13.6116 14.3867 14.3867 14.7072 14.7072 15.5696 15.5696 15.7408 15.7408 16.2176 16.2176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 4780 PWs) bands (ev): -49.1568 -49.1568 -49.1568 -49.1568 -23.5104 -23.5104 -23.5091 -23.5091 -15.8601 -15.8601 -15.8564 -15.8564 -15.8131 -15.8131 -15.8074 -15.8074 0.9503 0.9503 1.2961 1.2961 3.5199 3.5199 5.8032 5.8032 6.4910 6.4910 6.7212 6.7212 7.9613 7.9613 7.9941 7.9941 8.0642 8.0642 8.2866 8.2866 8.8408 8.8408 8.9273 8.9273 9.0305 9.0305 9.1297 9.1297 9.3228 9.3228 9.7419 9.7419 9.8291 9.8291 10.0289 10.0289 10.1544 10.1544 10.5992 10.5992 10.8540 10.8540 11.1412 11.1412 11.3766 11.3766 11.5657 11.5657 13.8384 13.8384 14.3898 14.3898 14.8072 14.8072 15.1897 15.1897 15.5095 15.5095 15.8526 15.8526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1262 ( 4790 PWs) bands (ev): -49.1568 -49.1568 -49.1568 -49.1568 -23.5104 -23.5104 -23.5091 -23.5091 -15.8601 -15.8601 -15.8564 -15.8564 -15.8132 -15.8132 -15.8075 -15.8075 0.9697 0.9697 1.2730 1.2730 3.5184 3.5184 5.7194 5.7194 6.6233 6.6233 6.8217 6.8217 7.6162 7.6162 8.1075 8.1075 8.2759 8.2759 8.3405 8.3405 8.7186 8.7186 8.8817 8.8817 9.0308 9.0308 9.1609 9.1609 9.2312 9.2312 9.7747 9.7747 9.8252 9.8252 9.9326 9.9326 10.3163 10.3163 10.6389 10.6389 10.7458 10.7458 10.9842 10.9842 11.3738 11.3738 11.7328 11.7328 13.4998 13.4998 14.2770 14.2770 15.1204 15.1204 15.5138 15.5138 15.7607 15.7607 16.2032 16.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 4790 PWs) bands (ev): -49.1563 -49.1563 -49.1563 -49.1563 -23.5128 -23.5128 -23.5118 -23.5118 -15.8743 -15.8743 -15.8724 -15.8724 -15.8095 -15.8095 -15.8043 -15.8043 1.2736 1.2736 1.2739 1.2739 4.5081 4.5081 4.5524 4.5524 6.3256 6.3256 6.3875 6.3875 8.1758 8.1758 8.1906 8.1906 8.3358 8.3358 8.3455 8.3455 8.8941 8.8941 8.8943 8.8943 9.0204 9.0204 9.0800 9.0800 9.6759 9.6759 9.7477 9.7477 9.8160 9.8160 9.8175 9.8175 10.1467 10.1467 10.2062 10.2062 10.6870 10.6870 10.7610 10.7610 11.2999 11.2999 11.3426 11.3426 14.3746 14.3746 14.5269 14.5269 14.9932 14.9932 15.0435 15.0435 15.2461 15.2461 15.4236 15.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1262 ( 4790 PWs) bands (ev): -49.1563 -49.1563 -49.1563 -49.1563 -23.5127 -23.5127 -23.5117 -23.5117 -15.8743 -15.8743 -15.8724 -15.8724 -15.8094 -15.8094 -15.8043 -15.8043 1.2752 1.2752 1.2754 1.2754 4.4748 4.4748 4.5181 4.5181 6.4431 6.4431 6.5097 6.5097 7.9868 7.9868 8.0152 8.0152 8.3959 8.3959 8.3965 8.3965 8.8991 8.8991 8.9302 8.9302 9.0325 9.0325 9.0747 9.0747 9.6673 9.6673 9.7374 9.7374 9.8389 9.8389 9.8469 9.8469 10.0781 10.0781 10.0796 10.0796 10.6633 10.6633 10.7228 10.7228 11.5567 11.5567 11.5860 11.5860 13.7582 13.7582 13.7654 13.7654 15.3480 15.3480 15.4268 15.4268 15.9937 15.9937 15.9948 15.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 4780 PWs) bands (ev): -49.1557 -49.1557 -49.1556 -49.1556 -23.5160 -23.5160 -23.5149 -23.5149 -15.8710 -15.8710 -15.8706 -15.8706 -15.8260 -15.8260 -15.8223 -15.8223 1.2300 1.2300 1.4201 1.4201 4.2670 4.2670 6.1360 6.1360 6.4282 6.4282 6.7786 6.7786 7.1330 7.1330 7.9750 7.9750 8.1617 8.1617 8.2038 8.2038 8.7453 8.7453 8.8029 8.8029 8.8955 8.8955 8.9615 8.9615 9.1313 9.1313 9.4921 9.4921 9.7703 9.7703 9.8961 9.8961 9.9580 9.9580 10.0748 10.0748 10.9316 10.9316 11.0294 11.0294 11.0985 11.0985 11.1938 11.1938 14.3739 14.3739 14.5702 14.5702 14.6996 14.6996 15.1057 15.1057 15.6162 15.6162 15.8919 15.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1262 ( 4804 PWs) bands (ev): -49.1557 -49.1557 -49.1557 -49.1557 -23.5161 -23.5161 -23.5150 -23.5150 -15.8710 -15.8710 -15.8707 -15.8707 -15.8261 -15.8261 -15.8224 -15.8224 1.2401 1.2401 1.4102 1.4102 4.2659 4.2659 6.1371 6.1371 6.2898 6.2898 6.7742 6.7742 7.4514 7.4514 7.9172 7.9172 8.1751 8.1751 8.2745 8.2745 8.4033 8.4033 8.8148 8.8148 8.8841 8.8841 8.9633 8.9633 9.2694 9.2694 9.5075 9.5075 9.7751 9.7751 9.9488 9.9488 10.0415 10.0415 10.1189 10.1189 10.6406 10.6406 10.9185 10.9185 11.1166 11.1166 11.4059 11.4059 13.8142 13.8142 14.2349 14.2349 15.0357 15.0357 15.3731 15.3731 16.0159 16.0159 16.2268 16.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 4792 PWs) bands (ev): -49.1552 -49.1552 -49.1552 -49.1552 -23.5182 -23.5182 -23.5175 -23.5175 -15.8820 -15.8820 -15.8813 -15.8813 -15.8257 -15.8257 -15.8227 -15.8227 1.4151 1.4151 1.4154 1.4154 5.2268 5.2268 5.2753 5.2753 6.4737 6.4737 6.4998 6.4998 7.7013 7.7013 7.7139 7.7139 8.1693 8.1693 8.2389 8.2389 8.6912 8.6912 8.7235 8.7235 8.8720 8.8720 8.8732 8.8732 9.0253 9.0253 9.0988 9.0988 9.8070 9.8070 9.8506 9.8506 9.9995 9.9995 10.0285 10.0285 10.8177 10.8177 10.8771 10.8771 11.0923 11.0923 11.1290 11.1290 14.6942 14.6942 14.8520 14.8520 15.0163 15.0163 15.0442 15.0442 15.5155 15.5155 15.7161 15.7161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1262 ( 4792 PWs) bands (ev): -49.1552 -49.1552 -49.1552 -49.1552 -23.5182 -23.5182 -23.5175 -23.5175 -15.8819 -15.8819 -15.8812 -15.8812 -15.8257 -15.8257 -15.8227 -15.8227 1.4160 1.4160 1.4161 1.4161 5.2112 5.2112 5.2610 5.2610 6.4905 6.4905 6.5152 6.5152 7.7789 7.7789 7.7975 7.7975 8.1098 8.1098 8.1441 8.1441 8.5193 8.5193 8.5547 8.5547 8.8106 8.8106 8.8296 8.8296 9.2825 9.2825 9.3462 9.3462 9.8761 9.8761 9.9136 9.9136 10.0245 10.0245 10.0285 10.0285 10.7167 10.7167 10.7738 10.7738 11.1663 11.1663 11.1923 11.1923 13.9177 13.9177 13.9631 13.9631 15.2614 15.2614 15.3073 15.3073 16.2756 16.2756 16.3804 16.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4804 PWs) bands (ev): -49.1547 -49.1547 -49.1547 -49.1547 -23.5203 -23.5203 -23.5203 -23.5203 -15.8898 -15.8898 -15.8898 -15.8898 -15.8266 -15.8266 -15.8266 -15.8266 1.4773 1.4773 1.4773 1.4773 5.8242 5.8242 5.8242 5.8242 6.4955 6.4955 6.4955 6.4955 7.0672 7.0672 7.0672 7.0672 8.1764 8.1764 8.1764 8.1764 8.6063 8.6063 8.6063 8.6063 8.7671 8.7671 8.7671 8.7671 9.1691 9.1691 9.1691 9.1691 9.7211 9.7211 9.7211 9.7211 9.9714 9.9714 9.9714 9.9714 10.8944 10.8944 10.8944 10.8944 11.0126 11.0126 11.0126 11.0126 14.8839 14.8839 14.8839 14.8839 15.5715 15.5715 15.5715 15.5715 15.7919 15.7919 15.7919 15.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1262 ( 4800 PWs) bands (ev): -49.1547 -49.1547 -49.1547 -49.1547 -23.5202 -23.5202 -23.5202 -23.5202 -15.8897 -15.8897 -15.8897 -15.8897 -15.8265 -15.8265 -15.8265 -15.8265 1.4778 1.4778 1.4778 1.4778 5.8285 5.8285 5.8285 5.8285 6.4895 6.4895 6.4895 6.4895 7.0696 7.0696 7.0696 7.0696 8.1696 8.1696 8.1696 8.1696 8.3761 8.3761 8.3761 8.3761 8.7678 8.7678 8.7678 8.7678 9.5498 9.5498 9.5498 9.5498 9.7291 9.7291 9.7291 9.7291 9.9722 9.9722 9.9722 9.9722 10.8831 10.8831 10.8831 10.8831 11.0233 11.0233 11.0233 11.0233 13.7359 13.7359 13.7359 13.7359 15.9174 15.9174 15.9174 15.9174 16.4850 16.4850 16.4850 16.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0436 ev ! total energy = -559.86941390 Ry Harris-Foulkes estimate = -559.86941390 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.08765725 Ry hartree contribution = 154.71156094 Ry xc contribution = -208.23980397 Ry ewald contribution = -302.25333678 Ry smearing contrib. (-TS) = -0.00017683 Ry convergence has been achieved in 10 iterations Writing output data file HfSiCuAs.save init_run : 2.26s CPU 2.34s WALL ( 1 calls) electrons : 61.77s CPU 62.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.81s CPU 1.86s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 52.42s CPU 53.31s WALL ( 11 calls) sum_band : 8.12s CPU 8.22s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 1.24s CPU 1.26s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 690 calls) cegterg : 49.64s CPU 50.37s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.32s WALL ( 330 calls) addusdens : 0.81s CPU 0.82s WALL ( 11 calls) Called by *egterg: h_psi : 27.43s CPU 27.97s WALL ( 1387 calls) s_psi : 3.75s CPU 3.75s WALL ( 1387 calls) g_psi : 0.08s CPU 0.07s WALL ( 1027 calls) cdiaghg : 13.94s CPU 14.21s WALL ( 1327 calls) cegterg:over : 2.20s CPU 2.24s WALL ( 1027 calls) cegterg:upda : 1.69s CPU 1.68s WALL ( 1027 calls) cegterg:last : 0.56s CPU 0.57s WALL ( 330 calls) cdiaghg:chol : 0.84s CPU 0.84s WALL ( 1327 calls) cdiaghg:inve : 0.56s CPU 0.56s WALL ( 1327 calls) cdiaghg:para : 0.96s CPU 1.02s WALL ( 2654 calls) Called by h_psi: h_psi:vloc : 20.45s CPU 20.86s WALL ( 1387 calls) h_psi:vnl : 6.88s CPU 7.00s WALL ( 1387 calls) add_vuspsi : 3.77s CPU 3.80s WALL ( 1387 calls) General routines calbec : 4.20s CPU 4.30s WALL ( 1717 calls) fft : 0.08s CPU 0.07s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 22.40s CPU 22.82s WALL ( 336372 calls) interpolate : 0.03s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 10.49s CPU 10.67s WALL ( 336795 calls) PWSCF : 1m 9.01s CPU 1m11.71s WALL This run was terminated on: 20:36:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=