Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 9:57 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 62 35 9 3418 1435 211 Max 63 36 10 3425 1449 220 Sum 2241 1273 357 123113 51989 7781 bravais-lattice index = 14 lattice parameter (alat) = 9.3122 a.u. unit-cell volume = 1233.7044 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.312192 celldm(2)= 1.000000 celldm(3)= 1.527761 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 1.527761 ) 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 0.654553 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2181842), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.2181842), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.2181842), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2181842), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.2181842), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2181842), wk = 0.1066667 k( 13) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.0000000 -0.2181842), wk = 0.0533333 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.4000000 -0.0000000 -0.2181842), wk = 0.0533333 k( 17) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.2000000 -0.2181842), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.1066667 Dense grid: 123113 G-vectors FFT dimensions: ( 54, 54, 81) Smooth grid: 51989 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 362, 68) NL pseudopotentials 0.53 Mb ( 181, 192) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3420) G-vector shells 0.01 Mb ( 1606) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 362, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 55.96171, renormalised to 56.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 8.3 secs total energy = -411.54050062 Ry Harris-Foulkes estimate = -413.23396171 Ry estimated scf accuracy < 2.16897270 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-03, avg # of iterations = 3.7 total cpu time spent up to now is 12.7 secs total energy = -411.71176785 Ry Harris-Foulkes estimate = -413.47319623 Ry estimated scf accuracy < 3.72764609 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-03, avg # of iterations = 3.1 total cpu time spent up to now is 16.5 secs total energy = -412.40702620 Ry Harris-Foulkes estimate = -412.63480106 Ry estimated scf accuracy < 0.64741058 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 19.8 secs total energy = -412.54266500 Ry Harris-Foulkes estimate = -412.56554976 Ry estimated scf accuracy < 0.07208099 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 4.1 total cpu time spent up to now is 23.7 secs total energy = -412.55255521 Ry Harris-Foulkes estimate = -412.55290007 Ry estimated scf accuracy < 0.00098741 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 7.4 total cpu time spent up to now is 29.4 secs total energy = -412.55288974 Ry Harris-Foulkes estimate = -412.55294989 Ry estimated scf accuracy < 0.00021699 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 32.6 secs total energy = -412.55291460 Ry Harris-Foulkes estimate = -412.55291587 Ry estimated scf accuracy < 0.00000531 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-09, avg # of iterations = 3.1 total cpu time spent up to now is 36.4 secs total energy = -412.55291583 Ry Harris-Foulkes estimate = -412.55291749 Ry estimated scf accuracy < 0.00000636 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-09, avg # of iterations = 2.3 total cpu time spent up to now is 39.7 secs total energy = -412.55291678 Ry Harris-Foulkes estimate = -412.55291682 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 43.3 secs total energy = -412.55291681 Ry Harris-Foulkes estimate = -412.55291681 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 2.6 total cpu time spent up to now is 46.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6515 PWs) bands (ev): -27.0602 -27.0602 -27.0372 -27.0372 -11.1342 -11.1342 -10.6988 -10.6988 -10.6286 -10.6286 -10.5892 -10.5892 -10.4557 -10.4557 -10.4095 -10.4095 -10.3959 -10.3959 -10.1657 -10.1657 -2.3058 -2.3058 -2.1193 -2.1193 -1.9263 -1.9263 -1.9246 -1.9246 -0.1147 -0.1147 0.2274 0.2274 0.2305 0.2305 0.5267 0.5267 0.8145 0.8145 0.8217 0.8217 0.9057 0.9057 0.9389 0.9389 1.1114 1.1114 1.2948 1.2948 1.3368 1.3368 1.5079 1.5079 1.5199 1.5199 2.1337 2.1337 6.8766 6.8766 6.9099 6.9099 7.3827 7.3827 7.9455 7.9455 8.1682 8.1682 8.4932 8.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2182 ( 6467 PWs) bands (ev): -27.0544 -27.0544 -27.0429 -27.0429 -11.0475 -11.0475 -10.8425 -10.8425 -10.6217 -10.6217 -10.6003 -10.6003 -10.4441 -10.4441 -10.4210 -10.4210 -10.3018 -10.3018 -10.2011 -10.2011 -2.2643 -2.2643 -2.1714 -2.1714 -1.9260 -1.9260 -1.9252 -1.9252 -0.0172 -0.0172 0.2279 0.2279 0.2300 0.2300 0.2568 0.2568 0.8281 0.8281 0.8346 0.8346 0.9189 0.9189 0.9371 0.9371 1.3075 1.3075 1.3302 1.3302 1.4428 1.4428 1.5157 1.5157 1.5212 1.5212 1.9292 1.9292 7.1217 7.1217 7.2549 7.2549 7.5901 7.5901 7.8835 7.8835 8.1030 8.1030 8.3063 8.3064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 6476 PWs) bands (ev): -27.0598 -27.0598 -27.0370 -27.0370 -11.1094 -11.1094 -10.8122 -10.8122 -10.6044 -10.6044 -10.5922 -10.5922 -10.4148 -10.4148 -10.4111 -10.4111 -10.3645 -10.3645 -10.1484 -10.1484 -3.1888 -3.1888 -2.1947 -2.1947 -1.9227 -1.9227 -0.7754 -0.7754 -0.2014 -0.2014 -0.0986 -0.0986 0.1334 0.1334 0.3240 0.3240 0.8193 0.8193 0.9172 0.9172 1.1333 1.1333 1.2425 1.2425 1.3417 1.3417 1.3908 1.3908 1.4834 1.4834 1.5176 1.5176 1.5299 1.5299 2.1302 2.1302 6.3432 6.3432 6.7127 6.7127 7.0817 7.0817 7.3173 7.3173 8.0626 8.0626 8.1492 8.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2182 ( 6490 PWs) bands (ev): -27.0541 -27.0541 -27.0427 -27.0427 -11.0352 -11.0352 -10.8674 -10.8674 -10.6708 -10.6708 -10.5630 -10.5630 -10.4568 -10.4568 -10.4295 -10.4295 -10.2706 -10.2706 -10.1666 -10.1666 -3.1859 -3.1859 -2.2018 -2.2018 -1.9227 -1.9227 -0.7777 -0.7777 -0.1914 -0.1914 -0.0978 -0.0978 0.1515 0.1515 0.2362 0.2362 0.8230 0.8230 0.9222 0.9222 1.2102 1.2102 1.2511 1.2511 1.3330 1.3330 1.4384 1.4384 1.5033 1.5033 1.5226 1.5226 1.5913 1.5913 1.9561 1.9561 6.5615 6.5615 6.9966 6.9966 7.0072 7.0072 7.4729 7.4729 7.8452 7.8452 8.0602 8.0603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 6520 PWs) bands (ev): -27.0593 -27.0593 -27.0366 -27.0366 -11.0468 -11.0468 -10.9492 -10.9492 -10.6003 -10.6003 -10.5935 -10.5935 -10.4211 -10.4211 -10.4038 -10.4038 -10.2838 -10.2838 -10.1245 -10.1245 -3.8183 -3.8183 -2.1736 -2.1736 -1.9183 -1.9183 -0.3897 -0.3897 -0.3530 -0.3530 -0.0648 -0.0648 0.2972 0.2972 0.3158 0.3158 0.8140 0.8140 0.9125 0.9125 1.1738 1.1738 1.2770 1.2770 1.3811 1.3811 1.5080 1.5080 1.5575 1.5575 1.9985 1.9985 2.0942 2.0942 2.1477 2.1477 5.4729 5.4729 6.0150 6.0150 6.1939 6.1939 7.5048 7.5048 7.7882 7.7882 7.9697 7.9697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2182 ( 6479 PWs) bands (ev): -27.0537 -27.0537 -27.0423 -27.0423 -11.0194 -11.0194 -10.9093 -10.9093 -10.6989 -10.6989 -10.5398 -10.5398 -10.4687 -10.4687 -10.4386 -10.4386 -10.2356 -10.2356 -10.1155 -10.1155 -3.8163 -3.8163 -2.1767 -2.1767 -1.9182 -1.9182 -0.4259 -0.4259 -0.3689 -0.3689 0.0438 0.0438 0.2434 0.2434 0.2857 0.2857 0.8160 0.8160 0.9178 0.9178 1.2776 1.2776 1.3132 1.3132 1.4174 1.4174 1.5127 1.5127 1.5599 1.5599 1.8185 1.8185 2.0443 2.0443 2.1487 2.1487 5.7505 5.7505 5.9385 5.9385 6.4371 6.4371 7.4972 7.4972 7.7793 7.7793 8.1557 8.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 6520 PWs) bands (ev): -27.0595 -27.0595 -27.0368 -27.0368 -11.0868 -11.0868 -10.8485 -10.8485 -10.6708 -10.6708 -10.5611 -10.5611 -10.4360 -10.4360 -10.4189 -10.4189 -10.2823 -10.2823 -10.1323 -10.1323 -3.2502 -3.2502 -3.1018 -3.1018 -0.7977 -0.7977 -0.7346 -0.7346 -0.2174 -0.2174 -0.2056 -0.2056 -0.0986 -0.0986 0.0629 0.0629 1.1062 1.1062 1.2211 1.2211 1.2602 1.2602 1.3225 1.3225 1.3986 1.3986 1.4671 1.4671 1.5183 1.5183 1.5319 1.5319 1.5705 1.5705 2.1228 2.1228 5.9336 5.9336 6.2645 6.2645 6.2957 6.2957 7.4503 7.4503 7.9904 7.9904 8.3247 8.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2182 ( 6492 PWs) bands (ev): -27.0538 -27.0538 -27.0424 -27.0424 -11.0226 -11.0226 -10.8849 -10.8849 -10.6903 -10.6903 -10.5644 -10.5644 -10.4753 -10.4753 -10.4355 -10.4355 -10.2221 -10.2221 -10.1444 -10.1444 -3.2140 -3.2140 -3.1398 -3.1398 -0.7835 -0.7835 -0.7522 -0.7522 -0.2175 -0.2175 -0.2096 -0.2096 -0.0650 -0.0650 0.0156 0.0156 1.1540 1.1540 1.2273 1.2273 1.2496 1.2496 1.3194 1.3194 1.4078 1.4078 1.4554 1.4554 1.5224 1.5224 1.5320 1.5320 1.6794 1.6794 1.9621 1.9621 6.1306 6.1306 6.2890 6.2890 6.5751 6.5751 7.2751 7.2751 7.8325 7.8325 8.2791 8.2791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 6510 PWs) bands (ev): -27.0590 -27.0590 -27.0364 -27.0364 -11.0329 -11.0329 -10.9396 -10.9396 -10.6961 -10.6961 -10.5551 -10.5551 -10.4418 -10.4418 -10.4256 -10.4256 -10.2041 -10.2041 -10.1068 -10.1068 -3.8193 -3.8193 -3.1534 -3.1534 -0.7461 -0.7461 -0.4634 -0.4634 -0.3367 -0.3367 -0.2220 -0.2220 -0.0092 -0.0092 0.2642 0.2642 1.1554 1.1554 1.2416 1.2416 1.2983 1.2983 1.3747 1.3747 1.4788 1.4788 1.5163 1.5163 1.5593 1.5593 1.9884 1.9884 2.0833 2.0833 2.1485 2.1485 5.1824 5.1824 5.3909 5.3909 5.6367 5.6367 7.7560 7.7560 7.8232 7.8232 8.1790 8.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2182 ( 6512 PWs) bands (ev): -27.0534 -27.0534 -27.0420 -27.0420 -11.0063 -11.0063 -10.9170 -10.9170 -10.7118 -10.7118 -10.5576 -10.5576 -10.4932 -10.4932 -10.4416 -10.4416 -10.1758 -10.1758 -10.1020 -10.1020 -3.8121 -3.8121 -3.1618 -3.1618 -0.7463 -0.7463 -0.4453 -0.4453 -0.3863 -0.3863 -0.1701 -0.1701 -0.0207 -0.0207 0.2528 0.2528 1.2063 1.2063 1.2419 1.2419 1.2931 1.2931 1.3954 1.3954 1.5158 1.5158 1.5226 1.5226 1.5757 1.5757 1.8375 1.8375 2.0280 2.0280 2.1537 2.1537 5.3397 5.3397 5.6007 5.6007 5.7974 5.7974 7.0998 7.0998 8.0536 8.0536 8.5306 8.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 6508 PWs) bands (ev): -27.0585 -27.0585 -27.0360 -27.0360 -11.0113 -11.0113 -10.9223 -10.9223 -10.7888 -10.7888 -10.5436 -10.5436 -10.4600 -10.4600 -10.4342 -10.4342 -10.1371 -10.1371 -10.0691 -10.0691 -3.8968 -3.8968 -3.7003 -3.7003 -0.6188 -0.6188 -0.3619 -0.3619 -0.2960 -0.2960 -0.2652 -0.2652 0.2734 0.2734 0.2850 0.2850 1.1739 1.1739 1.3289 1.3289 1.3500 1.3500 1.5332 1.5332 1.5496 1.5496 1.8803 1.8803 2.0223 2.0223 2.0282 2.0282 2.1218 2.1218 2.1802 2.1802 4.5860 4.5860 4.7339 4.7339 4.7485 4.7485 7.6010 7.6010 8.3065 8.3065 8.5910 8.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2182 ( 6509 PWs) bands (ev): -27.0529 -27.0529 -27.0416 -27.0416 -10.9890 -10.9890 -10.9339 -10.9339 -10.7308 -10.7308 -10.5726 -10.5726 -10.5097 -10.5097 -10.4470 -10.4470 -10.1129 -10.1129 -10.0744 -10.0744 -3.8486 -3.8486 -3.7503 -3.7503 -0.5542 -0.5542 -0.4291 -0.4291 -0.2841 -0.2841 -0.2666 -0.2666 0.2743 0.2743 0.2801 0.2801 1.2639 1.2639 1.3201 1.3201 1.3916 1.3916 1.5357 1.5357 1.5461 1.5461 1.6860 1.6860 1.9632 1.9632 2.0093 2.0093 2.1387 2.1387 2.1831 2.1831 4.7506 4.7506 4.7817 4.7817 5.2509 5.2509 6.5532 6.5532 8.6445 8.6445 9.2376 9.2376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6476 PWs) bands (ev): -27.0598 -27.0598 -27.0370 -27.0370 -11.1094 -11.1094 -10.8122 -10.8122 -10.6044 -10.6044 -10.5921 -10.5921 -10.4148 -10.4148 -10.4111 -10.4111 -10.3645 -10.3645 -10.1485 -10.1485 -3.1887 -3.1887 -2.1947 -2.1947 -1.9229 -1.9229 -0.7753 -0.7753 -0.2014 -0.2014 -0.0985 -0.0985 0.1333 0.1333 0.3240 0.3240 0.8192 0.8192 0.9171 0.9171 1.1334 1.1334 1.2426 1.2426 1.3417 1.3417 1.3908 1.3908 1.4835 1.4835 1.5176 1.5176 1.5299 1.5299 2.1302 2.1302 6.3433 6.3433 6.7126 6.7126 7.0817 7.0817 7.3174 7.3174 8.0627 8.0627 8.1491 8.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.2182 ( 6490 PWs) bands (ev): -27.0541 -27.0541 -27.0427 -27.0427 -11.0352 -11.0352 -10.8674 -10.8674 -10.6708 -10.6708 -10.5630 -10.5630 -10.4568 -10.4568 -10.4295 -10.4295 -10.2706 -10.2706 -10.1667 -10.1667 -3.1857 -3.1857 -2.2018 -2.2018 -1.9229 -1.9229 -0.7776 -0.7776 -0.1914 -0.1914 -0.0978 -0.0978 0.1515 0.1515 0.2362 0.2362 0.8230 0.8230 0.9222 0.9222 1.2102 1.2102 1.2511 1.2511 1.3330 1.3330 1.4385 1.4385 1.5033 1.5033 1.5226 1.5226 1.5913 1.5913 1.9561 1.9561 6.5615 6.5615 6.9966 6.9966 7.0072 7.0072 7.4730 7.4730 7.8453 7.8453 8.0602 8.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 6520 PWs) bands (ev): -27.0593 -27.0593 -27.0366 -27.0366 -11.0468 -11.0468 -10.9492 -10.9492 -10.6003 -10.6003 -10.5935 -10.5935 -10.4211 -10.4211 -10.4038 -10.4038 -10.2837 -10.2837 -10.1246 -10.1246 -3.8182 -3.8182 -2.1737 -2.1737 -1.9185 -1.9185 -0.3897 -0.3897 -0.3530 -0.3530 -0.0648 -0.0648 0.2972 0.2972 0.3158 0.3158 0.8140 0.8140 0.9124 0.9124 1.1738 1.1738 1.2771 1.2771 1.3811 1.3811 1.5081 1.5081 1.5575 1.5575 1.9985 1.9985 2.0942 2.0942 2.1477 2.1477 5.4729 5.4729 6.0150 6.0150 6.1938 6.1938 7.5050 7.5050 7.7881 7.7881 7.9698 7.9698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.2182 ( 6479 PWs) bands (ev): -27.0537 -27.0537 -27.0423 -27.0423 -11.0195 -11.0195 -10.9093 -10.9093 -10.6988 -10.6988 -10.5398 -10.5398 -10.4687 -10.4687 -10.4386 -10.4386 -10.2355 -10.2355 -10.1156 -10.1156 -3.8162 -3.8162 -2.1768 -2.1768 -1.9184 -1.9184 -0.4258 -0.4258 -0.3689 -0.3689 0.0438 0.0438 0.2435 0.2435 0.2857 0.2857 0.8159 0.8159 0.9177 0.9177 1.2777 1.2777 1.3132 1.3132 1.4174 1.4174 1.5127 1.5127 1.5598 1.5598 1.8185 1.8185 2.0443 2.0443 2.1487 2.1487 5.7506 5.7506 5.9385 5.9385 6.4370 6.4370 7.4973 7.4973 7.7793 7.7793 8.1559 8.1559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.0000 ( 6510 PWs) bands (ev): -27.0590 -27.0590 -27.0364 -27.0364 -11.0329 -11.0329 -10.9396 -10.9396 -10.6961 -10.6961 -10.5551 -10.5551 -10.4418 -10.4418 -10.4256 -10.4256 -10.2040 -10.2040 -10.1069 -10.1069 -3.8191 -3.8191 -3.1535 -3.1535 -0.7462 -0.7462 -0.4633 -0.4633 -0.3366 -0.3366 -0.2221 -0.2221 -0.0092 -0.0092 0.2643 0.2643 1.1554 1.1554 1.2415 1.2415 1.2984 1.2984 1.3747 1.3747 1.4788 1.4788 1.5163 1.5163 1.5592 1.5592 1.9884 1.9884 2.0834 2.0834 2.1486 2.1486 5.1824 5.1824 5.3910 5.3910 5.6366 5.6366 7.7560 7.7560 7.8232 7.8232 8.1791 8.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.2182 ( 6512 PWs) bands (ev): -27.0534 -27.0534 -27.0420 -27.0420 -11.0064 -11.0064 -10.9170 -10.9170 -10.7118 -10.7118 -10.5576 -10.5576 -10.4932 -10.4932 -10.4416 -10.4416 -10.1757 -10.1757 -10.1021 -10.1021 -3.8119 -3.8119 -3.1620 -3.1620 -0.7464 -0.7464 -0.4453 -0.4453 -0.3863 -0.3863 -0.1702 -0.1702 -0.0207 -0.0207 0.2529 0.2529 1.2062 1.2062 1.2419 1.2419 1.2932 1.2932 1.3954 1.3954 1.5159 1.5159 1.5226 1.5226 1.5757 1.5757 1.8375 1.8375 2.0280 2.0280 2.1538 2.1538 5.3398 5.3398 5.6007 5.6007 5.7974 5.7974 7.0999 7.0999 8.0537 8.0537 8.5307 8.5307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5848 ev ! total energy = -412.55291681 Ry Harris-Foulkes estimate = -412.55291681 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -225.37190573 Ry hartree contribution = 149.61223122 Ry xc contribution = -129.88399789 Ry ewald contribution = -206.90924441 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KCuC2.save init_run : 1.85s CPU 2.37s WALL ( 1 calls) electrons : 40.41s CPU 42.31s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.47s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 32.97s CPU 34.34s WALL ( 11 calls) sum_band : 5.99s CPU 6.07s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 1.39s CPU 1.42s WALL ( 12 calls) mix_rho : 0.06s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.16s WALL ( 414 calls) cegterg : 31.20s CPU 31.60s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.97s WALL ( 198 calls) addusdens : 1.14s CPU 1.15s WALL ( 11 calls) Called by *egterg: h_psi : 19.08s CPU 19.39s WALL ( 852 calls) s_psi : 2.48s CPU 2.47s WALL ( 852 calls) g_psi : 0.04s CPU 0.05s WALL ( 636 calls) cdiaghg : 6.83s CPU 6.91s WALL ( 834 calls) cegterg:over : 1.23s CPU 1.21s WALL ( 636 calls) cegterg:upda : 0.98s CPU 1.00s WALL ( 636 calls) cegterg:last : 0.33s CPU 0.33s WALL ( 198 calls) cdiaghg:chol : 0.36s CPU 0.41s WALL ( 834 calls) cdiaghg:inve : 0.28s CPU 0.27s WALL ( 834 calls) cdiaghg:para : 0.42s CPU 0.46s WALL ( 1668 calls) Called by h_psi: h_psi:vloc : 15.89s CPU 16.09s WALL ( 852 calls) h_psi:vnl : 3.05s CPU 3.22s WALL ( 852 calls) add_vuspsi : 1.63s CPU 1.67s WALL ( 852 calls) General routines calbec : 1.93s CPU 2.09s WALL ( 1050 calls) fft : 0.15s CPU 0.16s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 17.48s CPU 17.72s WALL ( 173292 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 5.60s CPU 5.93s WALL ( 173740 calls) PWSCF : 45.61s CPU 50.47s WALL This run was terminated on: 16:10:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=