Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:48:25 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 41 11 1024 791 123 Max 49 42 12 1027 808 126 Sum 3513 2965 861 73887 57377 8931 bravais-lattice index = 14 lattice parameter (alat) = 13.6315 a.u. unit-cell volume = 1200.9568 (a.u.)^3 number of atoms/cell = 10 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)= 13.631538 celldm(2)= 1.000000 celldm(3)= 0.474125 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 0.474125 ) 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 2.109149 ) PseudoPot. # 1 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. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 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 Zr 4.00 91.22400 Zr( 1.00) In 13.00 114.81800 In( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3515248), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7030496), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0545744), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3515248), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.7030496), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0545744), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3515248), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.7030496), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0545744), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 73887 G-vectors FFT dimensions: ( 72, 72, 32) Smooth grid: 57377 G-vectors FFT dimensions: ( 64, 64, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 210, 104) NL pseudopotentials 0.43 Mb ( 105, 268) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1026) G-vector shells 0.00 Mb ( 510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 210, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 0.85 Mb ( 268, 2, 104) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 85.98456, renormalised to 86.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 1.8 total cpu time spent up to now is 12.7 secs total energy = -810.21271243 Ry Harris-Foulkes estimate = -810.82399854 Ry estimated scf accuracy < 0.77737523 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 3.4 total cpu time spent up to now is 18.7 secs total energy = -810.13923643 Ry Harris-Foulkes estimate = -811.51784255 Ry estimated scf accuracy < 3.89059022 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 3.2 total cpu time spent up to now is 23.8 secs total energy = -810.63467205 Ry Harris-Foulkes estimate = -810.66398093 Ry estimated scf accuracy < 0.04883907 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 4.1 total cpu time spent up to now is 30.6 secs total energy = -810.66204533 Ry Harris-Foulkes estimate = -810.67001379 Ry estimated scf accuracy < 0.01897813 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 2.4 total cpu time spent up to now is 34.9 secs total energy = -810.66464446 Ry Harris-Foulkes estimate = -810.66535709 Ry estimated scf accuracy < 0.00123931 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 5.1 total cpu time spent up to now is 41.9 secs total energy = -810.66511231 Ry Harris-Foulkes estimate = -810.66573924 Ry estimated scf accuracy < 0.00194843 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.4 total cpu time spent up to now is 46.5 secs total energy = -810.66537312 Ry Harris-Foulkes estimate = -810.66538809 Ry estimated scf accuracy < 0.00004253 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-08, avg # of iterations = 4.7 total cpu time spent up to now is 53.1 secs total energy = -810.66539732 Ry Harris-Foulkes estimate = -810.66540080 Ry estimated scf accuracy < 0.00000946 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.4 total cpu time spent up to now is 57.6 secs total energy = -810.66539867 Ry Harris-Foulkes estimate = -810.66539879 Ry estimated scf accuracy < 0.00000050 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 4.7 total cpu time spent up to now is 64.6 secs total energy = -810.66539876 Ry Harris-Foulkes estimate = -810.66539897 Ry estimated scf accuracy < 0.00000049 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-10, avg # of iterations = 2.6 total cpu time spent up to now is 68.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7163 PWs) bands (ev): -3.7197 -3.7197 -3.7113 -3.7113 -3.6946 -3.6946 -3.6859 -3.6859 -2.8926 -2.8926 -2.8821 -2.8821 -2.8633 -2.8633 -2.8520 -2.8520 -2.8064 -2.8064 -2.7975 -2.7975 2.4254 2.4254 4.3472 4.3472 5.8842 5.8842 5.8996 5.8996 6.1119 6.1119 6.4659 6.4659 6.7187 6.7187 6.8151 6.8151 6.8947 6.8947 7.0078 7.0078 7.0331 7.0331 7.2330 7.2330 7.2909 7.2909 7.3442 7.3442 7.4189 7.4189 7.4659 7.4659 7.5145 7.5145 7.5691 7.5691 7.5820 7.5820 7.5866 7.5866 7.7487 7.7487 7.8387 7.8387 7.8836 7.8836 7.9104 7.9104 8.1689 8.1689 8.5806 8.5806 9.0907 9.0907 9.1150 9.1150 9.4474 9.4474 10.9465 10.9465 11.0156 11.0156 11.1000 11.1000 11.1338 11.1338 11.4019 11.4019 11.5106 11.5106 12.1927 12.1927 12.3399 12.3399 12.6237 12.6237 12.6533 12.6533 12.6674 12.6674 13.7104 13.7104 13.8395 13.9368 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 0.9998 0.9998 0.9671 0.9671 0.0562 0.0562 0.0049 0.0049 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 0.0000 0.3515 ( 7171 PWs) bands (ev): -3.7033 -3.7033 -3.6983 -3.6983 -3.6944 -3.6944 -3.6908 -3.6908 -2.8695 -2.8695 -2.8618 -2.8618 -2.8569 -2.8569 -2.8516 -2.8516 -2.8266 -2.8266 -2.8257 -2.8257 2.8411 2.8411 4.5591 4.5591 6.2083 6.2083 6.2183 6.2183 6.3535 6.3535 6.4465 6.4465 6.8262 6.8262 6.9318 6.9318 6.9741 6.9741 7.0719 7.0719 7.1160 7.1160 7.2815 7.2815 7.3345 7.3345 7.3447 7.3447 7.3721 7.3721 7.4251 7.4251 7.5048 7.5048 7.5483 7.5483 7.6130 7.6130 7.7143 7.7143 7.7410 7.7410 7.8301 7.8301 7.8673 7.8673 7.9170 7.9170 8.1640 8.1640 8.5826 8.5826 9.0435 9.0435 9.0480 9.0480 9.8505 9.8505 10.7756 10.7756 11.1817 11.1817 11.2036 11.2036 11.2291 11.2291 11.3837 11.3837 11.6006 11.6006 11.7339 11.7339 11.9832 11.9832 12.0299 12.0299 12.2594 12.2594 13.0354 13.0354 13.0656 13.0656 13.1567 13.1567 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7030 ( 7206 PWs) bands (ev): -3.7031 -3.7031 -3.6936 -3.6936 -3.6894 -3.6894 -3.6819 -3.6819 -2.8805 -2.8805 -2.8681 -2.8681 -2.8519 -2.8519 -2.8403 -2.8403 -2.8105 -2.8105 -2.8045 -2.8045 4.0031 4.0031 5.1296 5.1296 6.2500 6.2500 6.6638 6.6638 6.6979 6.6979 6.8586 6.8586 6.8874 6.8874 6.9882 6.9882 7.0584 7.0584 7.1002 7.1002 7.1801 7.1801 7.3125 7.3125 7.3420 7.3420 7.4474 7.4474 7.4511 7.4511 7.5489 7.5489 7.6830 7.6830 7.6905 7.6905 7.7833 7.7833 7.8276 7.8276 7.8403 7.8403 7.8784 7.8784 7.9663 7.9663 7.9755 7.9755 8.1571 8.1571 8.5678 8.5678 9.1700 9.1700 9.2759 9.2759 9.3063 9.3063 10.1037 10.1037 10.7052 10.7052 10.8159 10.8159 10.8374 10.8374 11.0242 11.0242 11.1826 11.1826 11.6566 11.6566 12.1338 12.1338 12.1353 12.1353 12.4055 12.4055 12.6020 12.6020 12.7232 12.7232 12.7486 12.7486 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 0.9400 0.9400 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 k = 0.0000 0.0000-1.0546 ( 7206 PWs) bands (ev): -3.7092 -3.7092 -3.6942 -3.6942 -3.6908 -3.6908 -3.6778 -3.6778 -2.9062 -2.9062 -2.8866 -2.8866 -2.8518 -2.8518 -2.8339 -2.8339 -2.7750 -2.7750 -2.7687 -2.7687 5.1847 5.1847 5.5621 5.5621 6.1276 6.1276 6.6901 6.6901 6.7031 6.7031 6.7477 6.7477 6.7750 6.7750 7.0937 7.0937 7.1532 7.1532 7.1967 7.1967 7.2567 7.2567 7.2592 7.2592 7.2844 7.2844 7.2997 7.2997 7.3534 7.3534 7.6037 7.6037 7.6926 7.6926 7.7188 7.7188 7.8163 7.8163 7.8810 7.8810 7.9413 7.9413 8.1239 8.1239 8.1419 8.1419 8.2077 8.2077 8.2933 8.2933 8.3080 8.3080 8.8114 8.8114 9.3338 9.3338 9.8013 9.8013 9.8777 9.8777 9.9067 9.9067 10.1502 10.1502 10.2450 10.2450 10.7461 10.7461 11.6649 11.6649 12.2281 12.2281 12.2441 12.2441 12.4075 12.4075 12.4205 12.4205 12.5424 12.5424 12.5848 12.5848 12.6791 12.6791 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 = 0.0000 0.3333-0.0000 ( 7181 PWs) bands (ev): -3.7175 -3.7175 -3.7134 -3.7134 -3.6925 -3.6925 -3.6881 -3.6881 -2.8898 -2.8898 -2.8847 -2.8847 -2.8604 -2.8604 -2.8547 -2.8547 -2.8047 -2.8047 -2.8003 -2.8003 2.7840 2.7840 3.7154 3.7154 5.6030 5.6030 5.9093 5.9093 6.1972 6.1972 6.7305 6.7305 6.8055 6.8055 6.9046 6.9046 6.9516 6.9516 6.9602 6.9602 7.0822 7.0822 7.1266 7.1266 7.1373 7.1373 7.3003 7.3003 7.3768 7.3768 7.4381 7.4381 7.5505 7.5505 7.5606 7.5606 7.6305 7.6305 7.6745 7.6745 7.7506 7.7506 7.8234 7.8234 7.8859 7.8859 7.8957 7.8957 8.3663 8.3663 8.3825 8.3825 8.7417 8.7417 9.8873 9.8873 10.2110 10.2110 10.2319 10.2319 10.8958 10.8958 11.0088 11.0088 11.1100 11.1100 11.1681 11.1681 11.8200 11.8200 12.3087 12.3087 12.4092 12.4092 12.8277 12.8277 12.9270 12.9270 13.1027 13.1027 13.2261 13.2261 13.6233 13.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9798 0.9798 0.0277 0.0277 0.0004 0.0004 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 0.3333 0.3515 ( 7177 PWs) bands (ev): -3.7025 -3.7025 -3.7000 -3.7000 -3.6934 -3.6934 -3.6908 -3.6908 -2.8677 -2.8677 -2.8641 -2.8641 -2.8552 -2.8552 -2.8525 -2.8525 -2.8276 -2.8276 -2.8253 -2.8253 3.1747 3.1747 4.0189 4.0189 5.8419 5.8419 6.1115 6.1115 6.4701 6.4701 6.8294 6.8294 6.9148 6.9148 6.9550 6.9550 7.0061 7.0061 7.1033 7.1033 7.1443 7.1443 7.2025 7.2025 7.2250 7.2250 7.2923 7.2923 7.3653 7.3653 7.4161 7.4161 7.5050 7.5050 7.5652 7.5652 7.6353 7.6353 7.6868 7.6868 7.7907 7.7907 7.8399 7.8399 7.8865 7.8865 7.9641 7.9641 8.2718 8.2718 8.3857 8.3857 8.8445 8.8445 9.8785 9.8785 10.3230 10.3230 10.3575 10.3575 10.7563 10.7563 10.8982 10.8982 11.1751 11.1751 11.2389 11.2389 11.6150 11.6150 11.8482 11.8482 12.0581 12.0581 12.4248 12.4248 12.5154 12.5154 12.7611 12.7611 13.0885 13.0885 13.2709 13.2709 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 0.0002 0.0002 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 0.3333 0.7030 ( 7159 PWs) bands (ev): -3.7010 -3.7010 -3.6959 -3.6959 -3.6871 -3.6871 -3.6833 -3.6833 -2.8776 -2.8776 -2.8710 -2.8710 -2.8486 -2.8486 -2.8428 -2.8428 -2.8088 -2.8088 -2.8057 -2.8057 4.2406 4.2406 4.7947 4.7947 6.1753 6.1753 6.4009 6.4009 6.8408 6.8408 6.8758 6.8758 6.9232 6.9232 7.0306 7.0306 7.1133 7.1133 7.1951 7.1951 7.2509 7.2509 7.3162 7.3162 7.3774 7.3774 7.3933 7.3933 7.4403 7.4403 7.5741 7.5741 7.6040 7.6040 7.7293 7.7293 7.7808 7.7808 7.8297 7.8297 7.8663 7.8663 7.9080 7.9080 8.0030 8.0030 8.0709 8.0709 8.1912 8.1912 8.2253 8.2253 9.2504 9.2504 9.3839 9.3839 9.7400 9.7400 10.0276 10.0276 10.3440 10.3440 10.6137 10.6137 10.7296 10.7296 10.7904 10.7904 11.4437 11.4437 11.5737 11.5737 12.2708 12.2708 12.3531 12.3531 12.4644 12.4644 12.5628 12.5628 12.7778 12.7778 12.8862 12.8862 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 = 0.0000 0.3333-1.0546 ( 7172 PWs) bands (ev): -3.7052 -3.7052 -3.6976 -3.6976 -3.6875 -3.6875 -3.6811 -3.6811 -2.9012 -2.9012 -2.8914 -2.8914 -2.8469 -2.8469 -2.8379 -2.8379 -2.7734 -2.7734 -2.7702 -2.7702 5.2202 5.2202 5.3832 5.3832 6.1877 6.1877 6.4804 6.4804 6.8043 6.8043 6.8486 6.8486 6.9454 6.9454 6.9972 6.9972 7.0668 7.0668 7.0944 7.0944 7.2402 7.2402 7.3074 7.3074 7.3638 7.3638 7.4409 7.4409 7.5303 7.5303 7.6341 7.6341 7.6865 7.6865 7.8237 7.8237 7.8896 7.8896 7.9413 7.9413 7.9668 7.9668 8.0602 8.0602 8.1092 8.1092 8.1650 8.1650 8.2485 8.2485 8.4235 8.4235 8.7878 8.7878 9.2142 9.2142 9.5718 9.5718 9.6495 9.6495 9.7232 9.7232 10.3126 10.3126 10.3176 10.3176 10.5545 10.5545 11.7341 11.7341 11.9887 11.9887 12.1252 12.1252 12.3359 12.3359 12.3733 12.3733 12.8144 12.8144 12.8878 12.8878 12.9333 12.9333 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 = 0.3333 0.3333-0.0000 ( 7170 PWs) bands (ev): -3.7166 -3.7166 -3.7146 -3.7146 -3.6911 -3.6911 -3.6890 -3.6890 -2.8887 -2.8887 -2.8862 -2.8862 -2.8587 -2.8587 -2.8559 -2.8559 -2.8036 -2.8036 -2.8014 -2.8014 3.1128 3.1128 3.7322 3.7322 4.8252 4.8252 5.2864 5.2864 6.6279 6.6279 6.6299 6.6299 6.7701 6.7701 6.8831 6.8831 6.9476 6.9476 6.9922 6.9922 7.1197 7.1197 7.1750 7.1750 7.2053 7.2053 7.2836 7.2836 7.4822 7.4822 7.4966 7.4966 7.5324 7.5324 7.5875 7.5875 7.6020 7.6020 7.6538 7.6538 7.7831 7.7831 7.8331 7.8331 7.8876 7.8876 7.8959 7.8959 8.7239 8.7239 8.8172 8.8172 9.4474 9.4474 9.4932 9.4932 10.1042 10.1042 10.2042 10.2042 10.6812 10.6812 10.9337 10.9337 11.1112 11.1112 11.1423 11.1423 11.9796 11.9796 12.1385 12.1385 12.4374 12.4374 12.8100 12.8100 13.1483 13.1483 13.3724 13.3724 13.3995 13.3995 13.5945 13.5945 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 0.9999 0.9999 0.0255 0.0255 0.0027 0.0027 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 = 0.3333 0.3333 0.3515 ( 7164 PWs) bands (ev): -3.7019 -3.7019 -3.7008 -3.7008 -3.6926 -3.6926 -3.6911 -3.6911 -2.8672 -2.8672 -2.8654 -2.8654 -2.8537 -2.8537 -2.8523 -2.8523 -2.8276 -2.8276 -2.8259 -2.8259 3.4726 3.4726 4.0126 4.0126 5.1665 5.1665 5.5433 5.5433 6.7933 6.7933 6.8370 6.8370 6.8826 6.8826 6.9493 6.9493 7.0786 7.0786 7.1262 7.1262 7.2056 7.2056 7.2129 7.2129 7.2902 7.2902 7.3451 7.3451 7.3960 7.3960 7.4647 7.4647 7.4913 7.4913 7.5345 7.5345 7.6287 7.6287 7.7185 7.7185 7.7934 7.7934 7.8469 7.8469 7.8760 7.8760 7.8966 7.8966 8.6598 8.6598 8.6982 8.6982 9.4251 9.4251 9.5172 9.5172 10.1024 10.1024 10.1322 10.1322 10.7667 10.7667 10.9359 10.9359 11.0554 11.0554 11.1573 11.1573 11.7580 11.7580 11.9137 11.9137 11.9463 11.9463 12.2964 12.2964 12.4517 12.4517 12.9030 12.9030 13.1438 13.1438 13.3138 13.3138 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 0.9999 0.9999 0.6111 0.6111 0.0009 0.0009 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 = 0.3333 0.3333 0.7030 ( 7151 PWs) bands (ev): -3.6998 -3.6998 -3.6970 -3.6970 -3.6861 -3.6861 -3.6842 -3.6842 -2.8759 -2.8759 -2.8723 -2.8723 -2.8474 -2.8474 -2.8445 -2.8445 -2.8077 -2.8077 -2.8061 -2.8061 4.4298 4.4298 4.7469 4.7469 5.8578 5.8578 6.0340 6.0340 6.9123 6.9123 6.9686 6.9686 7.0573 7.0573 7.1053 7.1053 7.1781 7.1781 7.1978 7.1978 7.2759 7.2759 7.3184 7.3184 7.4004 7.4004 7.4358 7.4358 7.4841 7.4841 7.5458 7.5458 7.6369 7.6369 7.6895 7.6895 7.7205 7.7205 7.7828 7.7828 7.8541 7.8541 7.8685 7.8685 7.9066 7.9066 7.9547 7.9547 8.5669 8.5669 8.7401 8.7401 9.2790 9.2790 9.3158 9.3158 9.6638 9.6638 9.7494 9.7494 10.1858 10.1858 10.3637 10.3637 10.6297 10.6297 10.8178 10.8178 11.5803 11.5803 11.7091 11.7091 12.1975 12.1975 12.4157 12.4157 12.4692 12.4692 12.5923 12.5923 12.6322 12.6322 12.8493 12.8493 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 = 0.3333 0.3333-1.0546 ( 7186 PWs) bands (ev): -3.7036 -3.7036 -3.6999 -3.6999 -3.6856 -3.6856 -3.6824 -3.6824 -2.8988 -2.8988 -2.8940 -2.8940 -2.8447 -2.8447 -2.8402 -2.8402 -2.7724 -2.7724 -2.7709 -2.7709 5.2412 5.2412 5.3208 5.3208 6.1568 6.1568 6.2897 6.2897 6.8279 6.8279 6.8729 6.8729 6.9358 6.9358 6.9565 6.9565 7.1048 7.1048 7.1981 7.1981 7.3306 7.3306 7.3631 7.3631 7.3724 7.3724 7.4298 7.4298 7.5216 7.5216 7.6446 7.6446 7.6970 7.6970 7.7488 7.7488 7.8660 7.8660 7.8868 7.8868 8.1383 8.1383 8.1466 8.1466 8.1736 8.1736 8.1862 8.1862 8.2658 8.2658 8.7500 8.7500 8.9566 8.9566 9.2674 9.2674 9.4363 9.4363 9.6512 9.6512 9.8879 9.8879 9.9899 9.9899 10.1850 10.1850 10.2341 10.2341 11.1210 11.1210 11.3438 11.3438 12.2016 12.2016 12.5496 12.5496 12.5840 12.5840 12.6345 12.6345 12.8465 12.8465 12.9865 12.9865 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 0.0126 0.0126 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 11.0616 ev ! total energy = -810.66539882 Ry Harris-Foulkes estimate = -810.66539883 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -276.37770943 Ry hartree contribution = 237.33589798 Ry xc contribution = -296.72610664 Ry ewald contribution = -474.89718364 Ry smearing contrib. (-TS) = -0.00029709 Ry convergence has been achieved in 11 iterations Writing output data file Zr2InCu2.save init_run : 2.51s CPU 2.62s WALL ( 1 calls) electrons : 63.12s CPU 63.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.30s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 54.40s CPU 55.08s WALL ( 12 calls) sum_band : 7.71s CPU 7.83s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.05s WALL ( 12 calls) newd : 0.95s CPU 0.96s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 300 calls) cegterg : 53.32s CPU 53.92s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.03s WALL ( 144 calls) addusdens : 0.36s CPU 0.36s WALL ( 12 calls) Called by *egterg: h_psi : 35.88s CPU 36.44s WALL ( 622 calls) s_psi : 1.92s CPU 1.96s WALL ( 622 calls) g_psi : 0.04s CPU 0.03s WALL ( 466 calls) cdiaghg : 13.35s CPU 13.35s WALL ( 598 calls) cegterg:over : 1.75s CPU 1.84s WALL ( 466 calls) cegterg:upda : 1.07s CPU 1.06s WALL ( 466 calls) cegterg:last : 0.41s CPU 0.40s WALL ( 144 calls) cdiaghg:chol : 0.68s CPU 0.62s WALL ( 598 calls) cdiaghg:inve : 0.44s CPU 0.44s WALL ( 598 calls) cdiaghg:para : 0.90s CPU 0.90s WALL ( 1196 calls) Called by h_psi: h_psi:vloc : 31.18s CPU 31.68s WALL ( 622 calls) h_psi:vnl : 4.67s CPU 4.70s WALL ( 622 calls) add_vuspsi : 2.47s CPU 2.48s WALL ( 622 calls) General routines calbec : 2.99s CPU 3.00s WALL ( 766 calls) fft : 0.14s CPU 0.15s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 35.24s CPU 35.79s WALL ( 202240 calls) interpolate : 0.05s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 21.12s CPU 21.69s WALL ( 202702 calls) PWSCF : 1m 9.74s CPU 1m12.15s WALL This run was terminated on: 15:49:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=