Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:34:13 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 36 10 1607 1240 183 Max 44 37 11 1614 1259 187 Sum 3115 2653 745 115921 90129 13323 bravais-lattice index = 14 lattice parameter (alat) = 13.8675 a.u. unit-cell volume = 1885.7213 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 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)= 13.867479 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 115921 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 90129 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 334, 104) NL pseudopotentials 1.03 Mb ( 167, 404) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1608) G-vector shells 0.00 Mb ( 608) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 334, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 1.28 Mb ( 404, 2, 104) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 85.99062, renormalised to 86.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 2.4 total cpu time spent up to now is 17.6 secs total energy = -453.12836768 Ry Harris-Foulkes estimate = -453.57279713 Ry estimated scf accuracy < 0.65647221 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 3.2 total cpu time spent up to now is 25.6 secs total energy = -453.16237854 Ry Harris-Foulkes estimate = -453.63828884 Ry estimated scf accuracy < 1.00508826 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 3.0 total cpu time spent up to now is 32.5 secs total energy = -453.30295594 Ry Harris-Foulkes estimate = -453.44856766 Ry estimated scf accuracy < 0.48535063 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.2 total cpu time spent up to now is 38.3 secs total energy = -453.39139432 Ry Harris-Foulkes estimate = -453.42271988 Ry estimated scf accuracy < 0.12106321 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 2.1 total cpu time spent up to now is 43.7 secs total energy = -453.40215448 Ry Harris-Foulkes estimate = -453.40519346 Ry estimated scf accuracy < 0.01242713 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50.8 secs total energy = -453.40512227 Ry Harris-Foulkes estimate = -453.40565806 Ry estimated scf accuracy < 0.00142002 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 7.2 total cpu time spent up to now is 59.6 secs total energy = -453.40539616 Ry Harris-Foulkes estimate = -453.40541412 Ry estimated scf accuracy < 0.00003991 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-08, avg # of iterations = 4.8 total cpu time spent up to now is 69.5 secs total energy = -453.40542035 Ry Harris-Foulkes estimate = -453.40542529 Ry estimated scf accuracy < 0.00002281 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 1.2 total cpu time spent up to now is 74.4 secs total energy = -453.40541987 Ry Harris-Foulkes estimate = -453.40542183 Ry estimated scf accuracy < 0.00000734 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-09, avg # of iterations = 2.8 total cpu time spent up to now is 80.2 secs total energy = -453.40542069 Ry Harris-Foulkes estimate = -453.40542085 Ry estimated scf accuracy < 0.00000050 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 4.1 total cpu time spent up to now is 89.2 secs total energy = -453.40542097 Ry Harris-Foulkes estimate = -453.40542105 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 94.4 secs total energy = -453.40542098 Ry Harris-Foulkes estimate = -453.40542100 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-11, avg # of iterations = 4.2 total cpu time spent up to now is 103.6 secs total energy = -453.40542099 Ry Harris-Foulkes estimate = -453.40542101 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-11, avg # of iterations = 3.0 total cpu time spent up to now is 110.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11191 PWs) bands (ev): -6.6770 -6.6770 -5.5245 -5.5245 -5.5219 -5.5219 -5.5219 -5.5219 -5.4582 -5.4582 -5.3348 -5.3348 -5.3325 -5.3325 -5.3325 -5.3325 0.6842 0.6842 1.6955 1.6955 1.6955 1.6955 1.6963 1.6963 1.7547 1.7547 2.7157 2.7157 2.7157 2.7157 3.0308 3.0308 3.0308 3.0308 3.0477 3.0477 3.5650 3.5650 3.5650 3.5650 3.5987 3.5987 3.5987 3.5987 3.6684 3.6684 4.0564 4.0564 4.0779 4.0779 4.0779 4.0779 5.0082 5.0082 5.0082 5.0082 5.0914 5.0914 5.0941 5.0941 5.0941 5.0941 5.1669 5.1669 5.1792 5.1792 5.1792 5.1792 5.3871 5.3871 5.3871 5.3871 5.8555 5.8555 5.8555 5.8555 5.9474 5.9474 6.3661 6.3661 7.0262 7.0262 7.0262 7.0262 7.0382 7.0382 7.0626 7.0626 7.0626 7.0626 8.1931 8.1931 8.1931 8.1931 8.2474 8.2474 9.9995 9.9995 9.9995 9.9995 10.0028 10.0028 10.1368 10.1368 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3062 ( 11278 PWs) bands (ev): -6.5223 -6.5223 -5.6243 -5.6243 -5.6105 -5.6105 -5.5177 -5.5177 -5.5120 -5.5120 -5.3452 -5.3452 -5.3425 -5.3425 -5.3122 -5.3122 0.9986 0.9986 1.7459 1.7459 1.9155 1.9155 1.9156 1.9156 2.0595 2.0595 2.6613 2.6613 2.6617 2.6617 2.9739 2.9739 3.1284 3.1284 3.1417 3.1417 3.2882 3.2882 3.3013 3.3013 3.3861 3.3861 3.7691 3.7691 3.7877 3.7877 3.9440 3.9440 3.9843 3.9843 3.9932 3.9932 4.4824 4.4824 4.5177 4.5177 4.5361 4.5361 4.8977 4.8977 4.9055 4.9055 5.2523 5.2523 5.3046 5.3046 5.3461 5.3461 5.5743 5.5743 5.6371 5.6371 5.8271 5.8271 5.9783 5.9783 6.0049 6.0049 6.0556 6.0556 6.7455 6.7455 6.7568 6.7568 7.1355 7.1355 7.4835 7.4835 7.4886 7.4886 8.4549 8.4549 8.4686 8.4686 8.5580 8.5580 9.3880 9.3880 9.5944 9.5944 9.6048 9.6048 9.9945 9.9946 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 11276 PWs) bands (ev): -6.1787 -6.1787 -6.0227 -6.0227 -5.6797 -5.6797 -5.5116 -5.5116 -5.5006 -5.5006 -5.3593 -5.3593 -5.3512 -5.3512 -5.2619 -5.2619 1.4911 1.4911 1.7723 1.7723 2.1786 2.1786 2.2395 2.2395 2.2478 2.2478 2.7565 2.7565 2.7671 2.7671 2.8095 2.8095 2.8244 2.8244 3.1593 3.1593 3.2912 3.2912 3.2922 3.2922 3.3324 3.3324 3.6784 3.6784 3.7850 3.7850 3.8459 3.8459 3.8519 3.8519 3.8839 3.8839 3.8947 3.8947 4.1556 4.1556 4.2021 4.2021 4.7698 4.7698 4.7734 4.7734 5.2001 5.2001 5.2145 5.2145 5.3853 5.3853 5.5260 5.5260 5.7456 5.7456 5.9810 5.9810 6.0188 6.0188 6.1169 6.1169 6.1325 6.1325 6.4282 6.4282 6.4889 6.4889 7.8331 7.8331 7.8408 7.8408 7.8549 7.8549 8.3861 8.3861 8.9092 8.9092 8.9271 8.9271 8.9289 8.9289 8.9581 8.9581 8.9583 8.9583 9.9846 9.9849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 11278 PWs) bands (ev): -6.5223 -6.5223 -5.6243 -5.6243 -5.6105 -5.6105 -5.5177 -5.5177 -5.5120 -5.5120 -5.3452 -5.3452 -5.3425 -5.3425 -5.3122 -5.3122 0.9986 0.9986 1.7459 1.7459 1.9155 1.9155 1.9156 1.9156 2.0595 2.0595 2.6613 2.6613 2.6617 2.6617 2.9739 2.9739 3.1284 3.1284 3.1417 3.1417 3.2882 3.2882 3.3013 3.3013 3.3861 3.3861 3.7691 3.7691 3.7877 3.7877 3.9440 3.9440 3.9843 3.9843 3.9932 3.9932 4.4824 4.4824 4.5177 4.5177 4.5361 4.5361 4.8977 4.8977 4.9055 4.9055 5.2523 5.2523 5.3046 5.3046 5.3461 5.3461 5.5743 5.5743 5.6371 5.6371 5.8271 5.8271 5.9783 5.9783 6.0049 6.0049 6.0556 6.0556 6.7455 6.7455 6.7568 6.7568 7.1355 7.1355 7.4835 7.4835 7.4886 7.4886 8.4549 8.4549 8.4686 8.4686 8.5580 8.5580 9.3880 9.3880 9.5944 9.5944 9.6048 9.6049 9.9945 9.9947 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.2041 ( 11266 PWs) bands (ev): -6.4755 -6.4755 -5.6848 -5.6848 -5.5098 -5.5098 -5.5090 -5.5090 -5.4794 -5.4794 -5.4450 -5.4450 -5.3576 -5.3576 -5.3558 -5.3558 1.0926 1.0926 1.7307 1.7307 2.0276 2.0276 2.0704 2.0704 2.0734 2.0734 2.5908 2.5908 2.8503 2.8503 2.9518 2.9518 3.0009 3.0009 3.0022 3.0022 3.2798 3.2798 3.4121 3.4121 3.4133 3.4133 3.6770 3.6770 3.8151 3.8151 3.9652 3.9652 3.9814 3.9814 4.0731 4.0731 4.1463 4.1463 4.2762 4.2762 4.9370 4.9370 4.9373 4.9373 5.1124 5.1124 5.1318 5.1318 5.2087 5.2087 5.2742 5.2742 5.3848 5.3848 5.4531 5.4531 5.8796 5.8796 5.9314 5.9314 5.9936 5.9936 6.0807 6.0807 6.4965 6.4965 6.5055 6.5055 7.1151 7.1151 7.7248 7.7248 7.8045 7.8045 7.9882 7.9882 8.8459 8.8459 8.8910 8.8910 9.5877 9.5877 9.6536 9.6536 9.6563 9.6563 9.7019 9.7019 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1613 0.1613 0.0005 0.0005 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 0.2887-0.7144 ( 11245 PWs) bands (ev): -6.1711 -6.1711 -5.8456 -5.8456 -5.7591 -5.7591 -5.5861 -5.5861 -5.5074 -5.5074 -5.3703 -5.3703 -5.3587 -5.3587 -5.2989 -5.2989 1.5810 1.5810 1.8341 1.8341 2.1497 2.1497 2.3799 2.3799 2.4050 2.4050 2.6465 2.6465 2.7885 2.7885 2.8580 2.8580 2.8879 2.8879 3.0026 3.0026 3.2144 3.2144 3.3142 3.3142 3.4201 3.4201 3.5481 3.5481 3.6097 3.6097 3.7893 3.7893 3.8714 3.8714 3.9305 3.9305 4.0982 4.0982 4.1631 4.1631 4.6086 4.6086 4.7275 4.7275 4.7660 4.7660 5.0206 5.0206 5.2355 5.2355 5.4015 5.4015 5.5028 5.5028 5.5773 5.5773 5.7139 5.7139 5.8415 5.8415 5.9839 5.9839 6.0297 6.0297 6.1335 6.1335 6.3039 6.3039 7.6215 7.6215 8.0285 8.0285 8.2131 8.2131 8.4666 8.4666 8.8686 8.8686 8.9340 8.9340 9.2452 9.2452 9.3085 9.3085 9.6387 9.6387 9.8356 9.8356 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 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 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11274 PWs) bands (ev): -6.2886 -6.2886 -5.7381 -5.7381 -5.7220 -5.7220 -5.6309 -5.6309 -5.5136 -5.5136 -5.3562 -5.3562 -5.3454 -5.3454 -5.2737 -5.2737 1.4266 1.4266 1.7582 1.7582 2.1779 2.1779 2.2982 2.2982 2.3293 2.3293 2.6294 2.6294 2.6986 2.6986 2.7411 2.7411 3.0120 3.0120 3.1576 3.1576 3.1626 3.1626 3.2701 3.2701 3.3805 3.3805 3.5161 3.5161 3.7286 3.7286 3.8940 3.8940 3.9233 3.9233 3.9843 3.9843 4.1668 4.1668 4.2042 4.2042 4.5568 4.5568 4.8123 4.8123 4.8473 4.8473 4.8936 4.8936 5.3003 5.3003 5.4472 5.4472 5.5345 5.5345 5.6837 5.6837 5.7605 5.7605 5.8202 5.8202 5.8994 5.8994 6.1431 6.1431 6.1907 6.1907 6.4926 6.4926 7.7689 7.7689 7.8267 7.8267 8.0698 8.0698 8.3922 8.3922 8.5983 8.5983 8.8956 8.8956 8.9863 8.9863 9.6652 9.6652 9.7413 9.7418 9.7704 9.7730 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0075 0.0075 0.0001 0.0001 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 = 0.0000-0.5774 0.2041 ( 11276 PWs) bands (ev): -6.1787 -6.1787 -6.0227 -6.0227 -5.6797 -5.6797 -5.5116 -5.5116 -5.5006 -5.5006 -5.3593 -5.3593 -5.3512 -5.3512 -5.2619 -5.2619 1.4911 1.4911 1.7723 1.7723 2.1786 2.1786 2.2395 2.2395 2.2478 2.2478 2.7565 2.7565 2.7671 2.7671 2.8095 2.8095 2.8244 2.8244 3.1593 3.1593 3.2912 3.2912 3.2922 3.2922 3.3324 3.3324 3.6784 3.6784 3.7850 3.7850 3.8459 3.8459 3.8519 3.8519 3.8839 3.8839 3.8947 3.8947 4.1556 4.1556 4.2021 4.2021 4.7698 4.7698 4.7733 4.7733 5.2001 5.2001 5.2145 5.2145 5.3853 5.3853 5.5260 5.5260 5.7456 5.7456 5.9810 5.9810 6.0188 6.0188 6.1169 6.1169 6.1325 6.1325 6.4282 6.4282 6.4889 6.4889 7.8331 7.8331 7.8408 7.8408 7.8549 7.8549 8.3861 8.3861 8.9092 8.9092 8.9271 8.9271 8.9289 8.9289 8.9581 8.9581 8.9583 8.9583 9.9845 9.9849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 11245 PWs) bands (ev): -6.1711 -6.1711 -5.8456 -5.8456 -5.7591 -5.7591 -5.5861 -5.5861 -5.5074 -5.5074 -5.3703 -5.3703 -5.3587 -5.3587 -5.2989 -5.2989 1.5810 1.5810 1.8341 1.8341 2.1497 2.1497 2.3799 2.3799 2.4050 2.4050 2.6465 2.6465 2.7885 2.7885 2.8580 2.8580 2.8879 2.8879 3.0026 3.0026 3.2144 3.2144 3.3142 3.3142 3.4201 3.4201 3.5481 3.5481 3.6097 3.6097 3.7893 3.7893 3.8714 3.8714 3.9305 3.9305 4.0982 4.0982 4.1631 4.1631 4.6086 4.6086 4.7275 4.7275 4.7660 4.7660 5.0206 5.0206 5.2355 5.2355 5.4015 5.4015 5.5028 5.5028 5.5773 5.5773 5.7139 5.7139 5.8415 5.8415 5.9839 5.9839 6.0297 6.0297 6.1335 6.1335 6.3039 6.3039 7.6215 7.6215 8.0285 8.0285 8.2131 8.2131 8.4666 8.4666 8.8686 8.8686 8.9340 8.9340 9.2452 9.2452 9.3085 9.3085 9.6387 9.6387 9.8356 9.8356 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 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 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11278 PWs) bands (ev): -6.0131 -6.0131 -6.0131 -6.0131 -5.5788 -5.5788 -5.5788 -5.5788 -5.5092 -5.5092 -5.5092 -5.5092 -5.3636 -5.3636 -5.3636 -5.3636 1.7585 1.7585 1.7585 1.7585 2.2755 2.2755 2.2755 2.2755 2.5523 2.5523 2.5523 2.5523 2.9951 2.9951 2.9951 2.9951 3.1482 3.1482 3.1482 3.1482 3.1764 3.1764 3.1764 3.1764 3.3114 3.3114 3.3114 3.3114 3.6698 3.6698 3.6698 3.6698 3.9400 3.9400 3.9400 3.9400 4.0976 4.0976 4.0976 4.0976 4.3911 4.3911 4.3911 4.3911 5.2345 5.2345 5.2345 5.2345 5.2986 5.2986 5.2986 5.2986 5.3788 5.3788 5.3788 5.3788 5.5529 5.5529 5.5529 5.5529 6.0127 6.0127 6.0127 6.0127 6.1653 6.1653 6.1653 6.1653 7.4530 7.4530 7.4530 7.4530 8.8445 8.8445 8.8445 8.8445 9.2065 9.2065 9.2065 9.2065 9.2653 9.2653 9.2653 9.2653 9.8307 9.8307 9.8307 9.8307 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.1021 ( 11245 PWs) bands (ev): -6.1711 -6.1711 -5.8456 -5.8456 -5.7591 -5.7591 -5.5861 -5.5861 -5.5074 -5.5074 -5.3703 -5.3703 -5.3587 -5.3587 -5.2989 -5.2989 1.5810 1.5810 1.8341 1.8341 2.1497 2.1497 2.3799 2.3799 2.4050 2.4050 2.6465 2.6465 2.7885 2.7885 2.8580 2.8580 2.8879 2.8879 3.0026 3.0026 3.2144 3.2144 3.3142 3.3142 3.4201 3.4201 3.5481 3.5481 3.6098 3.6098 3.7893 3.7893 3.8714 3.8714 3.9305 3.9305 4.0982 4.0982 4.1631 4.1631 4.6086 4.6086 4.7275 4.7275 4.7660 4.7660 5.0206 5.0206 5.2355 5.2355 5.4015 5.4015 5.5028 5.5028 5.5773 5.5773 5.7139 5.7139 5.8415 5.8415 5.9839 5.9839 6.0297 6.0297 6.1335 6.1335 6.3039 6.3039 7.6215 7.6215 8.0285 8.0285 8.2131 8.2131 8.4666 8.4666 8.8686 8.8686 8.9340 8.9340 9.2452 9.2452 9.3085 9.3085 9.6387 9.6387 9.8356 9.8356 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 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 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11274 PWs) bands (ev): -6.2886 -6.2886 -5.7381 -5.7381 -5.7220 -5.7220 -5.6310 -5.6310 -5.5136 -5.5136 -5.3562 -5.3562 -5.3454 -5.3454 -5.2737 -5.2737 1.4266 1.4266 1.7582 1.7582 2.1778 2.1778 2.2982 2.2982 2.3293 2.3293 2.6294 2.6294 2.6986 2.6986 2.7411 2.7411 3.0120 3.0120 3.1576 3.1576 3.1626 3.1626 3.2701 3.2701 3.3805 3.3805 3.5161 3.5161 3.7286 3.7286 3.8940 3.8940 3.9233 3.9233 3.9843 3.9843 4.1668 4.1668 4.2042 4.2042 4.5568 4.5568 4.8123 4.8123 4.8473 4.8473 4.8936 4.8936 5.3003 5.3003 5.4472 5.4472 5.5345 5.5345 5.6837 5.6837 5.7604 5.7604 5.8202 5.8202 5.8994 5.8994 6.1431 6.1431 6.1907 6.1907 6.4926 6.4926 7.7689 7.7689 7.8267 7.8267 8.0698 8.0698 8.3922 8.3922 8.5983 8.5983 8.8956 8.8956 8.9863 8.9863 9.6652 9.6652 9.7413 9.7415 9.7711 9.7720 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0075 0.0075 0.0001 0.0001 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 = 0.2500-0.7217-0.2041 ( 11180 PWs) bands (ev): -5.8920 -5.8920 -5.8854 -5.8854 -5.8379 -5.8379 -5.8344 -5.8344 -5.4231 -5.4231 -5.4180 -5.4180 -5.3215 -5.3215 -5.3130 -5.3130 1.9060 1.9060 1.9122 1.9122 2.1041 2.1041 2.1091 2.1091 2.7645 2.7645 2.7688 2.7688 2.8154 2.8154 2.8155 2.8155 2.9830 2.9830 2.9851 2.9851 3.0881 3.0881 3.1064 3.1064 3.4467 3.4467 3.4979 3.4979 3.5320 3.5320 3.5593 3.5593 3.9319 3.9319 3.9393 3.9393 4.2921 4.2921 4.3124 4.3124 4.6129 4.6129 4.6246 4.6246 4.7472 4.7472 4.7549 4.7549 5.3246 5.3246 5.3909 5.3909 5.4650 5.4650 5.5930 5.5930 5.5943 5.5943 5.6652 5.6652 5.9208 5.9208 5.9663 5.9663 6.0636 6.0636 6.1112 6.1112 8.1591 8.1591 8.1728 8.1728 8.1818 8.1818 8.2046 8.2046 9.0396 9.0396 9.0573 9.0573 9.4561 9.4561 9.4785 9.4785 9.7747 9.7747 9.7750 9.7750 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7024 ev ! total energy = -453.40542100 Ry Harris-Foulkes estimate = -453.40542100 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -133.37681056 Ry hartree contribution = 130.89271099 Ry xc contribution = -156.26424786 Ry ewald contribution = -294.65695922 Ry smearing contrib. (-TS) = -0.00011436 Ry convergence has been achieved in 14 iterations Writing output data file Zr2CuS4.save init_run : 3.29s CPU 3.37s WALL ( 1 calls) electrons : 103.60s CPU 104.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 2.99s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 88.50s CPU 89.41s WALL ( 15 calls) sum_band : 13.13s CPU 13.29s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.07s WALL ( 15 calls) newd : 1.88s CPU 1.90s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 403 calls) cegterg : 84.98s CPU 85.81s WALL ( 195 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.31s WALL ( 195 calls) addusdens : 0.64s CPU 0.65s WALL ( 15 calls) Called by *egterg: h_psi : 55.70s CPU 56.41s WALL ( 827 calls) s_psi : 4.71s CPU 4.75s WALL ( 827 calls) g_psi : 0.08s CPU 0.07s WALL ( 619 calls) cdiaghg : 19.06s CPU 19.14s WALL ( 801 calls) cegterg:over : 3.35s CPU 3.39s WALL ( 619 calls) cegterg:upda : 2.14s CPU 2.11s WALL ( 619 calls) cegterg:last : 0.80s CPU 0.78s WALL ( 195 calls) cdiaghg:chol : 0.82s CPU 0.82s WALL ( 801 calls) cdiaghg:inve : 0.56s CPU 0.59s WALL ( 801 calls) cdiaghg:para : 1.33s CPU 1.28s WALL ( 1602 calls) Called by h_psi: h_psi:vloc : 44.84s CPU 45.60s WALL ( 827 calls) h_psi:vnl : 10.76s CPU 10.71s WALL ( 827 calls) add_vuspsi : 5.68s CPU 5.65s WALL ( 827 calls) General routines calbec : 6.92s CPU 6.84s WALL ( 1022 calls) fft : 0.19s CPU 0.19s WALL ( 459 calls) ffts : 0.04s CPU 0.04s WALL ( 120 calls) fftw : 51.08s CPU 51.99s WALL ( 265988 calls) interpolate : 0.09s CPU 0.09s WALL ( 120 calls) Parallel routines fft_scatter : 32.17s CPU 32.64s WALL ( 266567 calls) PWSCF : 1m52.20s CPU 1m55.62s WALL This run was terminated on: 16:36: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=