Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:55:21 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 28 20 6 1790 1070 174 Max 29 21 7 1801 1103 181 Sum 1041 749 221 64741 39043 6367 bravais-lattice index = 14 lattice parameter (alat) = 7.1058 a.u. unit-cell volume = 924.8161 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 7.105849 celldm(2)= 1.000000 celldm(3)= 2.577552 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 2.577552 ) 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 0.387965 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 P 5.00 30.97380 P( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 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 0.1293217), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1293217), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1293217), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1293217), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1293217), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1293217), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1293217), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1293217), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1293217), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1293217), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1293217), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1293217), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1293217), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1293217), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1293217), 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: 64741 G-vectors FFT dimensions: ( 40, 40, 96) Smooth grid: 39043 G-vectors FFT dimensions: ( 32, 32, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 320, 76) NL pseudopotentials 0.66 Mb ( 160, 272) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1801) G-vector shells 0.01 Mb ( 915) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 320, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99077, renormalised to 64.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs total energy = -468.89041280 Ry Harris-Foulkes estimate = -469.26204107 Ry estimated scf accuracy < 0.46873152 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 4.0 total cpu time spent up to now is 23.2 secs total energy = -468.75998190 Ry Harris-Foulkes estimate = -469.80647607 Ry estimated scf accuracy < 3.29844961 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 4.5 total cpu time spent up to now is 30.4 secs total energy = -469.06007825 Ry Harris-Foulkes estimate = -469.27673672 Ry estimated scf accuracy < 0.90719751 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 3.1 total cpu time spent up to now is 35.8 secs total energy = -469.17806951 Ry Harris-Foulkes estimate = -469.19462907 Ry estimated scf accuracy < 0.08419264 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 2.8 total cpu time spent up to now is 40.8 secs total energy = -469.18601429 Ry Harris-Foulkes estimate = -469.18765062 Ry estimated scf accuracy < 0.00590051 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-06, avg # of iterations = 6.1 total cpu time spent up to now is 48.6 secs total energy = -469.18724641 Ry Harris-Foulkes estimate = -469.18753983 Ry estimated scf accuracy < 0.00108862 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 2.7 total cpu time spent up to now is 53.7 secs total energy = -469.18726360 Ry Harris-Foulkes estimate = -469.18734756 Ry estimated scf accuracy < 0.00024560 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-07, avg # of iterations = 2.5 total cpu time spent up to now is 59.1 secs total energy = -469.18731408 Ry Harris-Foulkes estimate = -469.18731861 Ry estimated scf accuracy < 0.00002042 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 2.6 total cpu time spent up to now is 64.5 secs total energy = -469.18731731 Ry Harris-Foulkes estimate = -469.18731752 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-10, avg # of iterations = 4.0 total cpu time spent up to now is 71.7 secs total energy = -469.18731749 Ry Harris-Foulkes estimate = -469.18731753 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 1.1 total cpu time spent up to now is 75.9 secs total energy = -469.18731750 Ry Harris-Foulkes estimate = -469.18731750 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 3.0 total cpu time spent up to now is 81.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4887 PWs) bands (ev): -30.9577 -30.9577 -30.9572 -30.9572 -11.9717 -11.9717 -11.9575 -11.9575 -10.6128 -10.6128 -10.5814 -10.5814 -10.4607 -10.4607 -10.4585 -10.4585 -1.7715 -1.7715 -0.5033 -0.5033 0.4400 0.4400 4.9565 4.9565 5.5103 5.5103 5.9230 5.9230 6.8437 6.8437 6.9064 6.9064 7.2679 7.2679 7.5140 7.5140 7.5394 7.5394 7.5662 7.5662 7.9963 7.9963 8.1114 8.1114 8.1244 8.1244 8.3596 8.3596 8.8730 8.8730 9.2985 9.2985 9.4313 9.4313 9.4803 9.4803 9.8420 9.8420 9.9158 9.9158 11.6071 11.6071 11.6093 11.6093 11.7170 11.7170 13.6478 13.6478 13.7475 13.7475 13.9708 13.9708 13.9921 13.9921 14.0523 14.0524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1293 ( 4888 PWs) bands (ev): -30.9577 -30.9577 -30.9573 -30.9573 -11.9700 -11.9700 -11.9592 -11.9592 -10.6090 -10.6090 -10.5854 -10.5854 -10.4607 -10.4607 -10.4585 -10.4585 -1.7289 -1.7289 -0.6413 -0.6413 0.5608 0.5608 4.9585 4.9585 5.1847 5.1847 6.3298 6.3298 6.8316 6.8316 6.8965 6.8965 7.2677 7.2677 7.3939 7.3939 7.5702 7.5702 7.5959 7.5959 8.0128 8.0128 8.0735 8.0735 8.1060 8.1060 8.5840 8.5840 8.8732 8.8732 9.2937 9.2937 9.3958 9.3958 9.4425 9.4425 9.5802 9.5802 10.0380 10.0380 11.4889 11.4889 11.6414 11.6414 11.6577 11.6577 13.3374 13.3374 13.6998 13.6998 14.0471 14.0471 14.1057 14.1057 14.4219 14.4219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 4879 PWs) bands (ev): -30.9557 -30.9557 -30.9553 -30.9553 -11.9784 -11.9784 -11.9649 -11.9649 -10.6164 -10.6164 -10.5870 -10.5870 -10.4778 -10.4778 -10.4755 -10.4755 -1.6193 -1.6193 -0.3983 -0.3983 0.5244 0.5244 4.2673 4.2673 5.6526 5.6526 5.9533 5.9533 6.7739 6.7739 6.8995 6.8995 7.3176 7.3176 7.4282 7.4282 7.6924 7.6924 7.7820 7.7820 7.9626 7.9626 8.0950 8.0950 8.2571 8.2571 8.3933 8.3933 8.8135 8.8135 8.9908 8.9908 9.0414 9.0414 9.6880 9.6880 9.7639 9.7639 10.2456 10.2456 11.0835 11.0835 11.3964 11.3964 12.1191 12.1191 13.2588 13.2588 13.6112 13.6112 13.7823 13.7823 14.2648 14.2648 14.3741 14.3745 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 0.0838 0.0838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1293 ( 4864 PWs) bands (ev): -30.9556 -30.9556 -30.9553 -30.9553 -11.9769 -11.9769 -11.9662 -11.9662 -10.6131 -10.6131 -10.5905 -10.5905 -10.4777 -10.4777 -10.4755 -10.4755 -1.5810 -1.5810 -0.5203 -0.5203 0.6277 0.6277 4.2675 4.2675 5.3447 5.3447 6.3570 6.3570 6.7256 6.7256 6.8924 6.8924 7.3164 7.3164 7.4513 7.4513 7.6608 7.6608 7.7193 7.7193 7.9711 7.9711 8.0502 8.0502 8.2241 8.2241 8.6456 8.6456 8.8143 8.8143 8.9826 8.9826 9.0453 9.0453 9.7277 9.7277 9.7996 9.7996 9.9777 9.9777 10.8237 10.8237 11.4321 11.4321 12.3404 12.3404 13.1860 13.1860 13.6683 13.6683 13.7680 13.7680 13.9860 13.9860 14.0597 14.0597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4889 PWs) bands (ev): -30.9508 -30.9508 -30.9505 -30.9505 -11.9957 -11.9957 -11.9848 -11.9848 -10.6381 -10.6381 -10.6158 -10.6158 -10.5031 -10.5031 -10.4973 -10.4973 -1.1740 -1.1740 -0.1031 -0.1031 0.7145 0.7145 2.9731 2.9731 5.8852 5.8852 5.9791 5.9791 6.5601 6.5601 6.9463 6.9463 7.1698 7.1698 7.4764 7.4764 7.7526 7.7526 7.8147 7.8147 8.1060 8.1060 8.2632 8.2632 8.4025 8.4025 8.5631 8.5631 8.6465 8.6465 8.7045 8.7045 8.9018 8.9018 9.2906 9.2906 10.0242 10.0242 10.3293 10.3293 10.7537 10.7537 10.8967 10.8967 12.4946 12.4946 12.5496 12.5496 13.0337 13.0337 13.6426 13.6426 13.6560 13.6560 14.0278 14.0278 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 0.1293 ( 4872 PWs) bands (ev): -30.9508 -30.9508 -30.9505 -30.9505 -11.9949 -11.9949 -11.9856 -11.9856 -10.6362 -10.6362 -10.6176 -10.6176 -10.5028 -10.5028 -10.4975 -10.4975 -1.1459 -1.1459 -0.1867 -0.1867 0.7757 0.7757 2.9739 2.9739 5.7736 5.7736 6.1987 6.1987 6.4633 6.4633 6.9459 6.9459 7.1606 7.1606 7.4719 7.4719 7.6628 7.6628 7.7777 7.7777 8.1217 8.1217 8.1830 8.1830 8.5441 8.5441 8.6154 8.6154 8.6536 8.6536 8.7137 8.7137 8.8837 8.8837 9.6984 9.6984 9.8722 9.8722 9.9991 9.9991 10.6697 10.6697 10.9731 10.9731 12.3159 12.3159 12.5627 12.5627 13.2675 13.2675 13.4475 13.4475 13.5731 13.5731 13.9546 13.9546 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 0.9967 0.9967 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 ( 4866 PWs) bands (ev): -30.9459 -30.9459 -30.9457 -30.9457 -12.0146 -12.0146 -12.0083 -12.0083 -10.6726 -10.6726 -10.6609 -10.6609 -10.5067 -10.5067 -10.5016 -10.5016 -0.4605 -0.4605 0.3102 0.3102 0.8315 0.8315 1.6606 1.6606 5.5896 5.5896 5.8546 5.8546 6.7901 6.7901 7.0491 7.0491 7.1954 7.1954 7.4791 7.4791 7.7103 7.7103 7.8907 7.8907 8.1556 8.1556 8.3359 8.3359 8.3920 8.3920 8.4246 8.4246 8.5355 8.5355 8.8168 8.8168 9.1884 9.1884 9.6213 9.6213 9.7490 9.7490 10.1710 10.1710 10.3652 10.3652 10.5099 10.5099 11.2364 11.2364 11.9693 11.9693 12.6479 12.6479 14.0505 14.0505 14.0871 14.0871 14.2497 14.2497 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 0.1293 ( 4889 PWs) bands (ev): -30.9459 -30.9459 -30.9457 -30.9457 -12.0143 -12.0143 -12.0086 -12.0086 -10.6720 -10.6720 -10.6615 -10.6615 -10.5062 -10.5062 -10.5019 -10.5019 -0.4440 -0.4440 0.2679 0.2679 0.8503 0.8503 1.6631 1.6631 5.7582 5.7582 5.8793 5.8793 6.5541 6.5541 7.0525 7.0525 7.2020 7.2020 7.4744 7.4744 7.7108 7.7108 7.8683 7.8683 8.1334 8.1334 8.2782 8.2782 8.3772 8.3772 8.4553 8.4553 8.4969 8.4969 8.7944 8.7944 9.0621 9.0621 9.5197 9.5197 10.0380 10.0380 10.2030 10.2030 10.5729 10.5729 10.9114 10.9114 11.2528 11.2528 11.4844 11.4844 12.8696 12.8696 13.6158 13.6158 13.8231 13.8231 14.1306 14.1306 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 ( 4892 PWs) bands (ev): -30.9438 -30.9438 -30.9438 -30.9438 -12.0210 -12.0210 -12.0210 -12.0210 -10.6849 -10.6849 -10.6849 -10.6849 -10.5027 -10.5027 -10.5027 -10.5027 0.4912 0.4912 0.4912 0.4912 0.6919 0.6919 0.6919 0.6919 5.5425 5.5425 5.5425 5.5425 7.1450 7.1450 7.1450 7.1450 7.2768 7.2768 7.2768 7.2768 7.9096 7.9096 7.9096 7.9096 8.0640 8.0640 8.0640 8.0640 8.3190 8.3190 8.3190 8.3190 8.9156 8.9156 8.9156 8.9156 9.6771 9.6771 9.6771 9.6771 9.7190 9.7190 9.7190 9.7190 10.4137 10.4137 10.4137 10.4137 10.8002 10.8002 10.8002 10.8002 13.5429 13.5429 13.5429 13.5429 14.2437 14.2437 14.2437 14.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1293 ( 4890 PWs) bands (ev): -30.9438 -30.9438 -30.9438 -30.9438 -12.0210 -12.0210 -12.0210 -12.0210 -10.6849 -10.6849 -10.6849 -10.6849 -10.5026 -10.5026 -10.5026 -10.5026 0.4991 0.4991 0.4991 0.4991 0.6806 0.6806 0.6806 0.6806 5.6159 5.6159 5.6159 5.6159 7.0860 7.0860 7.0860 7.0860 7.2588 7.2588 7.2588 7.2588 7.9373 7.9373 7.9373 7.9373 8.1005 8.1005 8.1005 8.1005 8.3033 8.3033 8.3033 8.3033 8.5033 8.5033 8.5033 8.5033 9.6194 9.6194 9.6194 9.6194 10.1618 10.1618 10.1618 10.1618 10.5146 10.5146 10.5146 10.5146 11.0371 11.0371 11.0371 11.0371 12.9574 12.9574 12.9574 12.9574 14.1798 14.1798 14.1798 14.1798 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 0.7334 0.7334 0.7334 0.7334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 4855 PWs) bands (ev): -30.9537 -30.9537 -30.9533 -30.9533 -11.9845 -11.9845 -11.9719 -11.9719 -10.6167 -10.6167 -10.5890 -10.5890 -10.4971 -10.4971 -10.4957 -10.4957 -1.4701 -1.4701 -0.2969 -0.2969 0.5995 0.5995 3.9104 3.9104 5.7711 5.7711 6.0247 6.0247 6.6925 6.6925 6.9320 6.9320 6.9889 6.9889 7.3431 7.3431 7.4005 7.4005 7.5361 7.5361 8.0569 8.0569 8.2575 8.2575 8.3942 8.3942 8.7144 8.7144 8.8037 8.8037 8.9740 8.9740 9.1458 9.1458 9.6366 9.6366 9.7036 9.7036 10.4560 10.4560 10.7433 10.7433 10.9655 10.9655 12.5194 12.5194 12.5586 12.5586 13.1443 13.1443 13.6973 13.6973 13.8181 13.8181 14.7508 14.7510 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 0.9981 0.9981 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 0.1293 ( 4887 PWs) bands (ev): -30.9536 -30.9536 -30.9533 -30.9533 -11.9834 -11.9834 -11.9731 -11.9731 -10.6136 -10.6136 -10.5922 -10.5922 -10.4971 -10.4971 -10.4957 -10.4957 -1.4354 -1.4354 -0.4050 -0.4050 0.6880 0.6880 3.9105 3.9105 5.4849 5.4849 6.3933 6.3933 6.6440 6.6440 6.9296 6.9296 7.0187 7.0187 7.3443 7.3443 7.3974 7.3974 7.5416 7.5416 7.8975 7.8975 8.2761 8.2761 8.6436 8.6436 8.7263 8.7263 8.8091 8.8091 8.9650 8.9650 9.0786 9.0786 9.6185 9.6185 9.9300 9.9300 9.9578 9.9578 10.6503 10.6503 10.9606 10.9606 12.4349 12.4349 12.8321 12.8321 13.2661 13.2661 13.6991 13.6991 14.0703 14.0703 14.4250 14.4250 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 0.9987 0.9987 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 ( 4890 PWs) bands (ev): -30.9488 -30.9488 -30.9485 -30.9485 -12.0009 -12.0009 -11.9908 -11.9908 -10.6316 -10.6316 -10.6110 -10.6110 -10.5279 -10.5279 -10.5224 -10.5224 -1.0328 -1.0328 -0.0136 -0.0136 0.7670 0.7670 2.9247 2.9247 5.9775 5.9775 6.0445 6.0445 6.5847 6.5847 6.8749 6.8749 6.9734 6.9734 7.0370 7.0370 7.4891 7.4891 7.5722 7.5722 8.0482 8.0482 8.2098 8.2098 8.3471 8.3471 8.4773 8.4773 8.6432 8.6432 8.7050 8.7050 9.3421 9.3421 9.7074 9.7074 10.1783 10.1783 10.3228 10.3228 10.4082 10.4082 10.7713 10.7713 11.1956 11.1956 12.5544 12.5544 13.3846 13.3846 13.5598 13.5598 13.9785 13.9785 14.6644 14.6644 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 0.1293 ( 4876 PWs) bands (ev): -30.9488 -30.9488 -30.9486 -30.9486 -12.0002 -12.0002 -11.9915 -11.9915 -10.6299 -10.6299 -10.6128 -10.6128 -10.5277 -10.5277 -10.5225 -10.5225 -1.0073 -1.0073 -0.0879 -0.0879 0.8201 0.8201 2.9250 2.9250 5.8419 5.8419 6.2124 6.2124 6.5145 6.5145 6.9572 6.9572 6.9843 6.9843 7.0461 7.0461 7.4888 7.4888 7.6108 7.6108 7.8248 7.8248 8.1909 8.1909 8.4537 8.4537 8.5650 8.5650 8.6511 8.6511 8.6954 8.6954 9.5662 9.5662 9.6950 9.6950 9.8101 9.8101 10.2627 10.2627 10.5594 10.5594 10.6936 10.6936 11.0367 11.0367 12.6906 12.6906 13.4657 13.4657 13.8158 13.8158 14.1009 14.1009 14.5375 14.5376 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 0.7401 0.7401 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 ( 4867 PWs) bands (ev): -30.9440 -30.9440 -30.9438 -30.9438 -12.0189 -12.0189 -12.0130 -12.0130 -10.6654 -10.6654 -10.6551 -10.6551 -10.5313 -10.5313 -10.5258 -10.5258 -0.3326 -0.3326 0.3794 0.3794 0.8664 0.8664 1.7258 1.7258 5.6979 5.6979 5.7987 5.7987 6.8619 6.8619 7.0568 7.0568 7.1385 7.1385 7.3284 7.3284 7.5140 7.5140 7.7138 7.7138 7.9877 7.9877 8.1414 8.1414 8.1827 8.1827 8.3453 8.3453 8.4788 8.4788 8.6242 8.6242 9.1810 9.1810 9.4731 9.4731 9.5718 9.5718 9.7369 9.7369 10.5192 10.5192 10.5879 10.5879 11.2193 11.2193 12.9313 12.9313 13.3040 13.3040 13.8614 13.8614 13.9371 13.9371 14.2738 14.2738 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 0.3750 0.1293 ( 4868 PWs) bands (ev): -30.9439 -30.9439 -30.9438 -30.9438 -12.0186 -12.0186 -12.0133 -12.0133 -10.6649 -10.6649 -10.6556 -10.6556 -10.5309 -10.5309 -10.5261 -10.5261 -0.3170 -0.3170 0.3412 0.3412 0.8837 0.8837 1.7270 1.7270 5.7920 5.7920 5.8530 5.8530 6.6082 6.6082 7.0902 7.0902 7.1965 7.1965 7.3935 7.3935 7.5168 7.5168 7.7085 7.7085 7.9293 7.9293 8.0248 8.0248 8.2080 8.2080 8.3931 8.3931 8.4803 8.4803 8.5341 8.5341 9.0829 9.0829 9.4599 9.4599 9.6727 9.6727 9.9409 9.9409 10.4460 10.4460 10.7256 10.7256 11.3864 11.3864 12.3113 12.3113 13.4408 13.4408 13.8569 13.8569 14.0256 14.0256 14.3781 14.3781 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 ( 4870 PWs) bands (ev): -30.9419 -30.9419 -30.9419 -30.9419 -12.0256 -12.0256 -12.0245 -12.0245 -10.6790 -10.6790 -10.6784 -10.6784 -10.5272 -10.5272 -10.5254 -10.5254 0.5897 0.5897 0.5950 0.5950 0.7419 0.7419 0.7430 0.7430 5.5662 5.5662 5.5725 5.5725 7.1433 7.1433 7.1771 7.1771 7.2534 7.2534 7.2976 7.2976 7.8406 7.8406 7.8408 7.8408 7.9696 7.9696 7.9922 7.9922 8.3567 8.3567 8.3647 8.3647 8.4559 8.4559 8.4668 8.4668 8.8845 8.8845 8.9118 8.9118 9.4336 9.4336 9.4907 9.4907 10.3766 10.3766 10.4372 10.4372 12.2165 12.2165 12.2315 12.2315 13.6258 13.6258 13.6353 13.6353 14.2203 14.2203 14.2354 14.2354 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 0.1293 ( 4872 PWs) bands (ev): -30.9419 -30.9419 -30.9419 -30.9419 -12.0256 -12.0256 -12.0245 -12.0245 -10.6790 -10.6790 -10.6784 -10.6784 -10.5272 -10.5272 -10.5253 -10.5253 0.6025 0.6025 0.6087 0.6087 0.7251 0.7251 0.7271 0.7271 5.6269 5.6269 5.6330 5.6330 7.0656 7.0656 7.1048 7.1048 7.2372 7.2372 7.3061 7.3061 7.8101 7.8101 7.8820 7.8820 8.0197 8.0197 8.0430 8.0430 8.3519 8.3519 8.3543 8.3543 8.4507 8.4507 8.4563 8.4563 8.5555 8.5555 8.5571 8.5571 9.8429 9.8429 9.8624 9.8624 10.4748 10.4748 10.5191 10.5191 12.1896 12.1896 12.1951 12.1951 13.2185 13.2185 13.2343 13.2343 14.1993 14.1993 14.2278 14.2278 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 ( 4873 PWs) bands (ev): -30.9441 -30.9441 -30.9438 -30.9438 -12.0149 -12.0149 -12.0070 -12.0070 -10.6210 -10.6210 -10.6052 -10.6052 -10.5784 -10.5784 -10.5756 -10.5756 -0.6196 -0.6196 0.2329 0.2329 0.8819 0.8819 2.6111 2.6111 5.8592 5.8592 6.0199 6.0199 6.4164 6.4164 6.4848 6.4848 6.7648 6.7648 7.0878 7.0878 7.5241 7.5241 7.6117 7.6117 8.0672 8.0672 8.1373 8.1373 8.1881 8.1881 8.3270 8.3270 8.4984 8.4984 8.6083 8.6083 9.2825 9.2825 9.3300 9.3300 9.6551 9.6551 9.8423 9.8423 10.2992 10.2992 10.4878 10.4878 11.8989 11.8989 12.6353 12.6353 13.3660 13.3660 13.7740 13.7740 14.4025 14.4025 14.9273 14.9274 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 0.1293 ( 4870 PWs) bands (ev): -30.9440 -30.9440 -30.9439 -30.9439 -12.0144 -12.0144 -12.0074 -12.0074 -10.6196 -10.6196 -10.6069 -10.6069 -10.5781 -10.5781 -10.5755 -10.5755 -0.6000 -0.6000 0.1805 0.1805 0.9157 0.9157 2.6113 2.6113 5.6459 5.6459 6.2680 6.2680 6.4143 6.4143 6.4812 6.4812 6.8790 6.8790 7.0882 7.0882 7.5267 7.5267 7.6157 7.6157 7.8488 7.8488 8.1110 8.1110 8.1683 8.1683 8.4506 8.4506 8.5482 8.5482 8.6131 8.6131 9.3305 9.3305 9.4248 9.4248 9.6292 9.6292 9.7189 9.7189 10.0175 10.0175 10.4627 10.4627 11.9904 11.9904 12.6862 12.6862 13.7954 13.7954 13.9799 13.9799 14.1194 14.1194 14.5534 14.5534 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 ( 4866 PWs) bands (ev): -30.9393 -30.9393 -30.9391 -30.9391 -12.0305 -12.0305 -12.0260 -12.0260 -10.6492 -10.6492 -10.6429 -10.6429 -10.5866 -10.5866 -10.5800 -10.5800 0.0371 0.0371 0.5643 0.5643 0.9438 0.9438 1.8496 1.8496 5.6396 5.6396 5.8262 5.8262 6.0542 6.0542 7.0024 7.0024 7.0363 7.0363 7.2062 7.2062 7.4918 7.4918 7.7457 7.7457 7.8111 7.8111 7.8939 7.8939 8.0522 8.0522 8.1541 8.1541 8.2917 8.2917 8.4611 8.4611 8.6259 8.6259 9.1536 9.1536 9.3302 9.3302 9.5013 9.5013 10.1589 10.1589 10.2712 10.2712 12.8189 12.8189 13.6140 13.6140 13.6571 13.6571 13.7649 13.7649 14.1131 14.1131 14.6454 14.6454 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 0.1293 ( 4868 PWs) bands (ev): -30.9393 -30.9393 -30.9392 -30.9392 -12.0304 -12.0304 -12.0262 -12.0262 -10.6490 -10.6490 -10.6432 -10.6432 -10.5862 -10.5862 -10.5804 -10.5804 0.0512 0.0512 0.5339 0.5339 0.9587 0.9587 1.8493 1.8493 5.5039 5.5039 5.8821 5.8821 6.2273 6.2273 6.9057 6.9057 7.1537 7.1537 7.2192 7.2192 7.4238 7.4238 7.7169 7.7169 7.8190 7.8190 7.9056 7.9056 7.9826 7.9826 8.0840 8.0840 8.4140 8.4140 8.4725 8.4725 8.5744 8.5744 9.1818 9.1818 9.2870 9.2870 9.5010 9.5010 10.0757 10.0757 10.3740 10.3740 12.6722 12.6722 13.2083 13.2083 13.6042 13.6042 14.2833 14.2834 14.3581 14.3581 14.8254 14.8255 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 ( 4862 PWs) bands (ev): -30.9372 -30.9372 -30.9372 -30.9372 -12.0369 -12.0369 -12.0353 -12.0353 -10.6667 -10.6667 -10.6654 -10.6654 -10.5799 -10.5799 -10.5768 -10.5768 0.8019 0.8019 0.8019 0.8019 0.9352 0.9352 0.9421 0.9421 5.5630 5.5630 5.5656 5.5656 6.6845 6.6845 6.6873 6.6873 7.2766 7.2766 7.2833 7.2833 7.4273 7.4273 7.4309 7.4309 7.7537 7.7537 7.7887 7.7887 7.9624 7.9624 7.9859 7.9859 8.4216 8.4216 8.4427 8.4427 8.8620 8.8620 8.8758 8.8758 9.1357 9.1357 9.1704 9.1704 10.1822 10.1822 10.2470 10.2470 13.3687 13.3687 13.3909 13.3909 14.0520 14.0520 14.0557 14.0557 14.2992 14.2992 14.3274 14.3274 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 0.1293 ( 4866 PWs) bands (ev): -30.9372 -30.9372 -30.9372 -30.9372 -12.0369 -12.0369 -12.0353 -12.0353 -10.6667 -10.6667 -10.6655 -10.6655 -10.5798 -10.5798 -10.5767 -10.5767 0.8148 0.8148 0.8154 0.8154 0.9204 0.9204 0.9277 0.9277 5.5634 5.5634 5.5638 5.5638 6.7395 6.7395 6.7425 6.7425 7.2002 7.2002 7.2353 7.2353 7.4215 7.4215 7.4764 7.4764 7.7226 7.7226 7.8111 7.8111 7.9638 7.9638 7.9638 7.9638 8.4635 8.4635 8.4840 8.4840 8.6722 8.6722 8.6860 8.6860 9.3060 9.3060 9.3261 9.3261 10.2316 10.2316 10.2870 10.2870 12.9132 12.9132 12.9144 12.9144 14.3322 14.3322 14.3415 14.3415 14.6596 14.6596 14.6670 14.6670 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 ( 4871 PWs) bands (ev): -30.9346 -30.9346 -30.9345 -30.9345 -12.0441 -12.0441 -12.0414 -12.0414 -10.6513 -10.6513 -10.6504 -10.6504 -10.6182 -10.6182 -10.6120 -10.6120 0.5904 0.5904 0.8089 0.8089 0.9940 0.9940 1.7749 1.7749 5.3635 5.3635 5.4768 5.4768 5.6792 5.6792 6.4976 6.4976 7.2758 7.2758 7.2853 7.2853 7.3698 7.3698 7.5040 7.5040 7.7505 7.7505 7.7938 7.7938 7.8840 7.8840 7.9228 7.9228 8.4164 8.4164 8.4621 8.4621 8.5672 8.5672 8.9603 8.9603 9.1455 9.1455 9.4273 9.4273 9.6794 9.6794 10.0797 10.0797 13.6579 13.6579 13.8326 13.8326 13.9176 13.9176 14.0823 14.0823 14.6536 14.6536 14.8564 14.8564 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 0.1293 ( 4865 PWs) bands (ev): -30.9346 -30.9346 -30.9345 -30.9345 -12.0440 -12.0440 -12.0414 -12.0414 -10.6513 -10.6513 -10.6504 -10.6504 -10.6177 -10.6177 -10.6124 -10.6124 0.6107 0.6107 0.7742 0.7742 1.0096 1.0096 1.7756 1.7756 5.1386 5.1386 5.6729 5.6729 5.7486 5.7486 6.4763 6.4763 7.2011 7.2011 7.2912 7.2912 7.3986 7.3986 7.5661 7.5661 7.6938 7.6938 7.7778 7.7778 7.8535 7.8535 7.9971 7.9971 8.4270 8.4270 8.5582 8.5582 8.5900 8.5900 8.9620 8.9620 9.1427 9.1427 9.2706 9.2706 9.6761 9.6761 10.1148 10.1148 13.1687 13.1687 13.4688 13.4688 14.2672 14.2672 14.3250 14.3250 15.0096 15.0097 15.1486 15.1486 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 ( 4852 PWs) bands (ev): -30.9326 -30.9326 -30.9326 -30.9326 -12.0499 -12.0499 -12.0488 -12.0488 -10.6675 -10.6675 -10.6667 -10.6667 -10.6138 -10.6138 -10.6117 -10.6117 0.9339 0.9339 0.9357 0.9357 1.2928 1.2928 1.3006 1.3006 5.4594 5.4594 5.4669 5.4669 5.6110 5.6110 5.6226 5.6226 7.3504 7.3504 7.3834 7.3834 7.4746 7.4746 7.5209 7.5209 7.7478 7.7478 7.7564 7.7564 7.8487 7.8487 7.9228 7.9228 8.4597 8.4597 8.5127 8.5127 8.7104 8.7104 8.7460 8.7460 9.0519 9.0519 9.0628 9.0628 9.8108 9.8108 9.8552 9.8552 14.0069 14.0069 14.0482 14.0482 14.2853 14.2853 14.3199 14.3199 14.5310 14.5310 14.5608 14.5608 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 0.1293 ( 4862 PWs) bands (ev): -30.9326 -30.9326 -30.9326 -30.9326 -12.0499 -12.0499 -12.0488 -12.0488 -10.6675 -10.6675 -10.6667 -10.6667 -10.6138 -10.6138 -10.6117 -10.6117 0.9359 0.9359 0.9377 0.9377 1.2918 1.2918 1.2995 1.2995 5.3541 5.3541 5.3627 5.3627 5.7172 5.7172 5.7315 5.7315 7.3289 7.3289 7.3451 7.3451 7.4459 7.4459 7.4702 7.4702 7.7139 7.7139 7.7451 7.7451 7.9741 7.9741 8.0208 8.0208 8.5057 8.5057 8.5541 8.5541 8.7357 8.7357 8.7514 8.7514 9.0136 9.0136 9.0161 9.0161 9.8146 9.8146 9.8604 9.8604 13.3196 13.3196 13.3206 13.3206 14.4499 14.4499 14.4680 14.4680 15.2481 15.2481 15.2608 15.2608 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 ( 4876 PWs) bands (ev): -30.9307 -30.9307 -30.9307 -30.9307 -12.0555 -12.0555 -12.0555 -12.0555 -10.6775 -10.6775 -10.6775 -10.6775 -10.6159 -10.6159 -10.6159 -10.6159 0.9866 0.9866 0.9866 0.9866 1.4906 1.4906 1.4906 1.4906 5.1632 5.1632 5.1632 5.1632 5.4119 5.4119 5.4119 5.4119 7.3879 7.3879 7.3879 7.3879 7.5353 7.5353 7.5353 7.5353 7.6750 7.6750 7.6750 7.6750 8.0674 8.0674 8.0674 8.0674 8.4838 8.4838 8.4838 8.4838 8.5953 8.5953 8.5953 8.5953 9.0127 9.0127 9.0127 9.0127 9.6755 9.6755 9.6755 9.6755 14.2514 14.2514 14.2514 14.2514 14.6381 14.6381 14.6381 14.6381 14.7414 14.7414 14.7414 14.7414 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 0.1293 ( 4860 PWs) bands (ev): -30.9307 -30.9307 -30.9307 -30.9307 -12.0554 -12.0554 -12.0554 -12.0554 -10.6775 -10.6775 -10.6775 -10.6775 -10.6160 -10.6160 -10.6160 -10.6160 0.9877 0.9877 0.9877 0.9877 1.4916 1.4916 1.4916 1.4916 5.1482 5.1482 5.1482 5.1482 5.4019 5.4019 5.4019 5.4019 7.3954 7.3954 7.3954 7.3954 7.4588 7.4588 7.4588 7.4588 7.6728 7.6728 7.6728 7.6728 8.2392 8.2392 8.2392 8.2392 8.5037 8.5037 8.5037 8.5037 8.6031 8.6031 8.6031 8.6031 8.9860 8.9860 8.9860 8.9860 9.6758 9.6758 9.6758 9.6758 13.2374 13.2374 13.2374 13.2374 14.9267 14.9267 14.9267 14.9267 15.4174 15.4174 15.4174 15.4174 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 11.0509 ev ! total energy = -469.18731750 Ry Harris-Foulkes estimate = -469.18731750 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -195.08570615 Ry hartree contribution = 149.65882931 Ry xc contribution = -142.82648787 Ry ewald contribution = -280.93379368 Ry smearing contrib. (-TS) = -0.00015911 Ry convergence has been achieved in 12 iterations Writing output data file YCuP2.save init_run : 2.57s CPU 2.66s WALL ( 1 calls) electrons : 74.27s CPU 75.70s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 2.25s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 61.90s CPU 63.12s WALL ( 13 calls) sum_band : 10.69s CPU 10.79s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) newd : 1.69s CPU 1.70s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.31s WALL ( 810 calls) cegterg : 57.60s CPU 58.35s WALL ( 390 calls) Called by sum_band: sum_band:bec : 3.52s CPU 3.52s WALL ( 390 calls) addusdens : 0.97s CPU 0.97s WALL ( 13 calls) Called by *egterg: h_psi : 31.23s CPU 31.72s WALL ( 1671 calls) s_psi : 6.43s CPU 6.40s WALL ( 1671 calls) g_psi : 0.03s CPU 0.08s WALL ( 1251 calls) cdiaghg : 15.48s CPU 15.58s WALL ( 1611 calls) cegterg:over : 2.22s CPU 2.28s WALL ( 1251 calls) cegterg:upda : 1.67s CPU 1.74s WALL ( 1251 calls) cegterg:last : 0.68s CPU 0.66s WALL ( 390 calls) cdiaghg:chol : 0.89s CPU 0.92s WALL ( 1611 calls) cdiaghg:inve : 0.58s CPU 0.60s WALL ( 1611 calls) cdiaghg:para : 0.96s CPU 1.06s WALL ( 3222 calls) Called by h_psi: h_psi:vloc : 21.85s CPU 22.29s WALL ( 1671 calls) h_psi:vnl : 9.24s CPU 9.28s WALL ( 1671 calls) add_vuspsi : 5.15s CPU 5.24s WALL ( 1671 calls) General routines calbec : 5.70s CPU 5.58s WALL ( 2061 calls) fft : 0.10s CPU 0.10s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 24.27s CPU 24.56s WALL ( 370796 calls) interpolate : 0.04s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 11.28s CPU 11.52s WALL ( 371297 calls) PWSCF : 1m21.50s CPU 1m25.66s WALL This run was terminated on: 17:56:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=