Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:55: 9 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 54 31 9 3668 1611 251 Max 55 32 10 3673 1640 258 Sum 1977 1137 333 132173 58429 9101 bravais-lattice index = 14 lattice parameter (alat) = 8.7477 a.u. unit-cell volume = 1343.1397 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.747731 celldm(2)= 1.000000 celldm(3)= 2.006481 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.006481 ) 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 0.498385 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( 0.5000000 ) 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 ) ( 1.0032404 ) 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 ) ( 0.5000000 ) 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 ) ( 1.0032404 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0032404 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0032404 ) 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 ) ( 0.5000000 ) 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 ) ( 1.0032404 ) 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 ) ( 0.5000000 ) 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 ) ( 1.0032404 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0032404 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0032404 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1661283), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1661283), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1661283), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1661283), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1661283), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1661283), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1661283), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1661283), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1661283), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1661283), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 132173 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 58429 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 424, 136) NL pseudopotentials 1.20 Mb ( 212, 372) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3673) G-vector shells 0.01 Mb ( 1820) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.52 Mb ( 424, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.54 Mb ( 372, 2, 136) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 113.99719, renormalised to 114.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 15.6 secs total energy = -710.45816024 Ry Harris-Foulkes estimate = -714.76223416 Ry estimated scf accuracy < 5.69338214 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.2 total cpu time spent up to now is 29.7 secs total energy = -711.74996557 Ry Harris-Foulkes estimate = -716.24202174 Ry estimated scf accuracy < 9.91369662 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 2.2 total cpu time spent up to now is 38.4 secs total energy = -712.33737230 Ry Harris-Foulkes estimate = -713.58670650 Ry estimated scf accuracy < 5.63931386 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 2.1 negative rho (up, down): 8.848E-04 0.000E+00 total cpu time spent up to now is 46.8 secs total energy = -713.20900989 Ry Harris-Foulkes estimate = -713.32714559 Ry estimated scf accuracy < 0.45578398 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 4.0 negative rho (up, down): 1.697E-02 0.000E+00 total cpu time spent up to now is 62.5 secs total energy = -713.74799389 Ry Harris-Foulkes estimate = -713.75587007 Ry estimated scf accuracy < 0.24780156 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 1.4 negative rho (up, down): 5.576E-02 0.000E+00 total cpu time spent up to now is 70.3 secs total energy = -713.71926313 Ry Harris-Foulkes estimate = -713.76661409 Ry estimated scf accuracy < 0.20573726 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 1.8 negative rho (up, down): 1.876E-02 0.000E+00 total cpu time spent up to now is 78.5 secs total energy = -713.72613324 Ry Harris-Foulkes estimate = -713.73198353 Ry estimated scf accuracy < 0.09029894 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 2.0 negative rho (up, down): 2.467E-03 0.000E+00 total cpu time spent up to now is 87.1 secs total energy = -713.70157317 Ry Harris-Foulkes estimate = -713.73221083 Ry estimated scf accuracy < 0.10490127 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 2.0 negative rho (up, down): 5.132E-03 0.000E+00 total cpu time spent up to now is 96.2 secs total energy = -713.69580105 Ry Harris-Foulkes estimate = -713.71222190 Ry estimated scf accuracy < 0.06374550 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 2.2 total cpu time spent up to now is 105.7 secs total energy = -713.68940185 Ry Harris-Foulkes estimate = -713.70660916 Ry estimated scf accuracy < 0.01889579 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 4.3 total cpu time spent up to now is 119.7 secs total energy = -713.69184117 Ry Harris-Foulkes estimate = -713.69798865 Ry estimated scf accuracy < 0.01382587 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 3.2 total cpu time spent up to now is 130.5 secs total energy = -713.69345796 Ry Harris-Foulkes estimate = -713.69515529 Ry estimated scf accuracy < 0.00368230 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 4.7 total cpu time spent up to now is 144.2 secs total energy = -713.69438686 Ry Harris-Foulkes estimate = -713.69487338 Ry estimated scf accuracy < 0.00105654 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 154.0 secs total energy = -713.69454907 Ry Harris-Foulkes estimate = -713.69456768 Ry estimated scf accuracy < 0.00005315 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-08, avg # of iterations = 4.1 total cpu time spent up to now is 169.5 secs total energy = -713.69462075 Ry Harris-Foulkes estimate = -713.69462673 Ry estimated scf accuracy < 0.00002253 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 177.1 secs total energy = -713.69461768 Ry Harris-Foulkes estimate = -713.69462145 Ry estimated scf accuracy < 0.00000944 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 189.1 secs total energy = -713.69462076 Ry Harris-Foulkes estimate = -713.69462092 Ry estimated scf accuracy < 0.00000022 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 203.6 secs total energy = -713.69462092 Ry Harris-Foulkes estimate = -713.69462092 Ry estimated scf accuracy < 0.00000019 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 1.4 total cpu time spent up to now is 211.4 secs total energy = -713.69462093 Ry Harris-Foulkes estimate = -713.69462092 Ry estimated scf accuracy < 0.00000019 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 220.1 secs total energy = -713.69462090 Ry Harris-Foulkes estimate = -713.69462094 Ry estimated scf accuracy < 0.00000020 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 229.8 secs total energy = -713.69462094 Ry Harris-Foulkes estimate = -713.69462094 Ry estimated scf accuracy < 0.00000029 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 1.4 total cpu time spent up to now is 237.7 secs total energy = -713.69462085 Ry Harris-Foulkes estimate = -713.69462095 Ry estimated scf accuracy < 0.00000034 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 1.2 total cpu time spent up to now is 245.4 secs total energy = -713.69462079 Ry Harris-Foulkes estimate = -713.69462086 Ry estimated scf accuracy < 0.00000014 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.1 total cpu time spent up to now is 258.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7363 PWs) bands (ev): -12.6738 -12.6738 -11.9353 -11.9353 -11.5948 -11.5948 -10.4278 -10.4278 -10.2115 -10.2115 -10.1639 -10.1639 -9.9546 -9.9546 -9.9180 -9.9180 -9.5495 -9.5495 -9.5005 -9.5005 -9.4896 -9.4896 -9.4353 -9.4353 -3.3209 -3.3209 -2.4850 -2.4850 0.3724 0.3724 0.4100 0.4100 1.9083 1.9083 2.1291 2.1291 2.1341 2.1341 2.2073 2.2073 2.2881 2.2881 2.3391 2.3391 2.4435 2.4435 2.9619 2.9619 3.0043 3.0043 3.1763 3.1763 3.4372 3.4372 3.5151 3.5151 3.8046 3.8046 4.1381 4.1381 4.1862 4.1862 4.3063 4.3063 4.3286 4.3286 4.3559 4.3559 4.7769 4.7769 4.7835 4.7835 4.8080 4.8080 4.8137 4.8137 5.4958 5.4958 5.7203 5.7203 5.7339 5.7339 6.0233 6.0233 6.0749 6.0749 6.0790 6.0790 6.6248 6.6248 6.6306 6.6306 6.6452 6.6452 6.6461 6.6461 7.0017 7.0017 7.1719 7.1719 7.1961 7.1961 7.2598 7.2598 7.3104 7.3104 7.4035 7.4035 7.8247 7.8247 8.0987 8.0987 8.4910 8.4910 8.5242 8.5242 8.7443 8.7443 11.0508 11.0508 12.5945 12.5945 13.6398 13.6398 13.7919 13.7919 13.8892 13.8892 15.6281 15.6281 16.0408 16.0408 16.2768 16.2768 16.5229 16.5229 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 0.8902 0.8902 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 0.1661 ( 7334 PWs) bands (ev): -12.5684 -12.5684 -12.2688 -12.2688 -11.1720 -11.1720 -10.6640 -10.6640 -10.1840 -10.1840 -10.1549 -10.1549 -9.9804 -9.9804 -9.9563 -9.9563 -9.5009 -9.5009 -9.4829 -9.4829 -9.4794 -9.4794 -9.4482 -9.4482 -3.1223 -3.1223 -2.7051 -2.7051 0.3331 0.3331 0.3357 0.3357 1.8423 1.8423 1.8657 1.8657 2.2055 2.2055 2.2725 2.2725 2.5565 2.5565 2.6039 2.6039 2.6558 2.6558 2.9177 2.9177 3.0009 3.0009 3.0519 3.0519 3.5421 3.5421 3.8477 3.8477 3.8903 3.8903 3.9056 3.9056 3.9194 3.9194 3.9452 3.9452 4.1620 4.1620 4.7848 4.7848 4.7872 4.7872 4.8554 4.8554 4.9404 4.9404 5.0417 5.0417 5.0438 5.0438 5.5565 5.5565 5.5663 5.5663 5.5939 5.5939 6.2250 6.2250 6.2283 6.2283 6.5198 6.5198 6.5275 6.5275 6.7556 6.7556 6.9241 6.9241 6.9576 6.9576 7.1932 7.1932 7.2043 7.2043 7.2725 7.2725 7.3326 7.3326 7.3493 7.3493 7.9038 7.9038 8.0387 8.0387 8.3798 8.3798 8.3979 8.3979 9.4207 9.4207 10.5076 10.5076 12.9531 12.9531 13.5322 13.5322 14.0568 14.0568 14.2431 14.2431 15.5838 15.5838 15.6014 15.6014 15.8636 15.8636 15.9350 15.9350 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1667-0.0000 ( 7333 PWs) bands (ev): -12.5754 -12.5754 -11.8399 -11.8399 -11.5709 -11.5709 -10.4865 -10.4865 -10.4054 -10.4054 -10.1773 -10.1773 -10.1163 -10.1163 -9.8898 -9.8898 -9.6188 -9.6188 -9.5005 -9.5005 -9.4907 -9.4907 -9.2919 -9.2919 -3.0819 -3.0819 -2.2676 -2.2676 0.1271 0.1271 0.4366 0.4366 1.4672 1.4672 1.5762 1.5762 1.7941 1.7941 2.0327 2.0327 2.3946 2.3946 2.4305 2.4305 2.5343 2.5343 2.6009 2.6009 3.4834 3.4834 3.5090 3.5090 3.5673 3.5673 3.5899 3.5899 3.6649 3.6649 4.2315 4.2315 4.2528 4.2528 4.4467 4.4467 4.5107 4.5107 4.5934 4.5934 4.7328 4.7328 4.8257 4.8257 4.8759 4.8759 4.9234 4.9234 5.3772 5.3772 5.7382 5.7382 5.7937 5.7937 5.8575 5.8575 5.9277 5.9277 6.1946 6.1946 6.2344 6.2344 6.5374 6.5374 6.6376 6.6376 6.6880 6.6880 7.0125 7.0125 7.1152 7.1152 7.1765 7.1765 7.2201 7.2201 7.2914 7.2914 7.3580 7.3580 8.1482 8.1482 8.2546 8.2546 8.4804 8.4804 8.5163 8.5163 9.3318 9.3318 11.2309 11.2309 12.5151 12.5151 13.6948 13.6948 13.7501 13.7501 13.9731 13.9731 15.5432 15.5432 15.8781 15.8781 16.3067 16.3067 16.4342 16.4342 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9356 0.9356 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 0.1667 0.1661 ( 7327 PWs) bands (ev): -12.4724 -12.4724 -12.1792 -12.1792 -11.1571 -11.1571 -10.6929 -10.6929 -10.3594 -10.3594 -10.2568 -10.2568 -10.0526 -10.0526 -9.9571 -9.9571 -9.5671 -9.5671 -9.5123 -9.5123 -9.4294 -9.4294 -9.3318 -9.3318 -2.8951 -2.8951 -2.4910 -2.4910 0.1769 0.1769 0.3312 0.3312 1.4708 1.4708 1.6248 1.6248 1.7446 1.7446 1.8849 1.8849 2.4045 2.4045 2.5246 2.5246 2.7906 2.7906 2.9531 2.9531 3.2786 3.2786 3.3482 3.3482 3.6218 3.6218 3.7548 3.7548 3.8609 3.8609 4.0678 4.0678 4.0842 4.0842 4.2915 4.2915 4.3859 4.3859 4.5933 4.5933 4.6965 4.6965 4.7957 4.7957 5.0601 5.0601 5.0803 5.0803 5.2247 5.2247 5.5737 5.5737 5.5995 5.5995 5.7734 5.7734 6.0906 6.0906 6.1274 6.1274 6.3466 6.3466 6.4517 6.4517 6.7712 6.7712 6.9019 6.9019 6.9451 6.9451 7.1059 7.1059 7.1656 7.1656 7.2292 7.2292 7.2892 7.2892 7.3366 7.3366 8.1751 8.1751 8.2203 8.2203 8.3962 8.3962 8.4163 8.4163 9.8218 9.8218 10.7252 10.7252 12.8901 12.8901 13.4469 13.4469 14.1364 14.1364 14.3172 14.3172 15.5532 15.5532 15.6464 15.6464 15.8718 15.8718 16.0949 16.0949 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3333-0.0000 ( 7307 PWs) bands (ev): -12.2964 -12.2964 -11.6027 -11.6027 -11.5628 -11.5628 -10.7417 -10.7417 -10.6509 -10.6509 -10.6137 -10.6137 -9.9846 -9.9846 -9.7700 -9.7700 -9.7298 -9.7298 -9.5091 -9.5091 -9.4585 -9.4585 -9.2555 -9.2555 -2.4365 -2.4365 -1.6669 -1.6669 -0.6032 -0.6032 0.1275 0.1275 1.0478 1.0478 1.1379 1.1379 1.4159 1.4159 1.5585 1.5585 2.4160 2.4160 2.4488 2.4488 2.5237 2.5237 2.5614 2.5614 3.4597 3.4597 3.5778 3.5778 3.7896 3.7896 3.9028 3.9028 4.0970 4.0970 4.1539 4.1539 4.3023 4.3023 4.5372 4.5372 4.5982 4.5982 4.7872 4.7872 4.8849 4.8849 4.9808 4.9808 5.0552 5.0552 5.2862 5.2862 5.3922 5.3922 5.3989 5.3989 5.7281 5.7281 5.7685 5.7685 5.8798 5.8798 6.0552 6.0552 6.3548 6.3548 6.4996 6.4996 6.5272 6.5272 6.7638 6.7638 6.8123 6.8123 7.0014 7.0014 7.1239 7.1239 7.1858 7.1858 7.2571 7.2571 7.3160 7.3160 8.4515 8.4515 8.5041 8.5041 8.5337 8.5337 8.6102 8.6102 10.4532 10.4532 11.7654 11.7654 12.2132 12.2132 13.2852 13.2852 14.0435 14.0435 14.2205 14.2205 15.3180 15.3180 15.6116 15.6116 15.9906 15.9906 16.2693 16.2693 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9727 0.9727 0.8010 0.8010 0.0144 0.0144 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 0.3333 0.1661 ( 7309 PWs) bands (ev): -12.2040 -12.2040 -11.9456 -11.9456 -11.2158 -11.2158 -10.8951 -10.8951 -10.6560 -10.6560 -10.5422 -10.5422 -9.9502 -9.9502 -9.8693 -9.8693 -9.6233 -9.6233 -9.5306 -9.5306 -9.4298 -9.4298 -9.3169 -9.3169 -2.2917 -2.2917 -1.9311 -1.9311 -0.3379 -0.3379 0.0173 0.0173 0.9764 0.9764 1.2182 1.2182 1.2720 1.2720 1.4746 1.4746 2.3524 2.3524 2.4822 2.4822 2.7949 2.7949 3.0668 3.0668 3.2419 3.2419 3.3843 3.3843 3.7074 3.7074 3.9869 3.9869 4.0674 4.0674 4.1265 4.1265 4.3511 4.3511 4.4392 4.4392 4.4924 4.4924 4.6588 4.6588 4.8039 4.8039 5.0076 5.0076 5.0892 5.0892 5.1037 5.1037 5.4220 5.4220 5.6509 5.6509 5.7790 5.7790 5.8578 5.8578 5.8976 5.8976 6.1656 6.1656 6.2055 6.2055 6.3988 6.3988 6.7256 6.7256 6.7907 6.7907 6.8300 6.8300 6.9423 6.9423 7.0514 7.0514 7.1388 7.1388 7.2568 7.2568 7.3364 7.3364 8.3892 8.3892 8.4218 8.4218 8.5661 8.5661 8.6039 8.6039 10.7341 10.7341 11.3225 11.3225 12.6304 12.6304 13.1017 13.1017 14.3612 14.3612 14.5154 14.5154 15.3825 15.3825 15.5828 15.5828 15.8294 15.8294 16.0427 16.0427 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2716 0.2716 0.0227 0.0227 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 = 0.0000-0.5000 0.0000 ( 7284 PWs) bands (ev): -11.9035 -11.9035 -11.9035 -11.9035 -11.1446 -11.1446 -11.1446 -11.1446 -10.7700 -10.7700 -10.7700 -10.7700 -9.8516 -9.8516 -9.8516 -9.8516 -9.6212 -9.6212 -9.6212 -9.6212 -9.3487 -9.3487 -9.3487 -9.3487 -1.5439 -1.5439 -1.5439 -1.5439 -0.8044 -0.8044 -0.8044 -0.8044 1.0518 1.0518 1.0518 1.0518 1.3394 1.3394 1.3394 1.3394 2.4278 2.4278 2.4278 2.4278 2.5026 2.5026 2.5026 2.5026 3.5179 3.5179 3.5179 3.5179 4.0072 4.0072 4.0072 4.0072 4.0902 4.0902 4.0902 4.0902 4.4184 4.4184 4.4184 4.4184 4.6816 4.6816 4.6816 4.6816 4.9892 4.9892 4.9892 4.9892 5.2660 5.2660 5.2660 5.2660 5.6046 5.6046 5.6046 5.6046 5.6250 5.6250 5.6250 5.6250 6.1484 6.1484 6.1484 6.1484 6.2640 6.2640 6.2640 6.2640 6.5261 6.5261 6.5261 6.5261 6.9230 6.9230 6.9230 6.9230 7.1642 7.1642 7.1642 7.1642 7.2555 7.2555 7.2555 7.2555 8.4653 8.4653 8.4653 8.4653 8.7359 8.7359 8.7359 8.7359 11.5155 11.5155 11.5155 11.5155 12.5533 12.5533 12.5533 12.5533 14.3108 14.3108 14.3108 14.3108 15.3884 15.3884 15.3884 15.3884 15.7798 15.7798 15.7798 15.7798 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9984 0.9984 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 0.0000 0.0000 k = 0.0000-0.5000 0.1661 ( 7296 PWs) bands (ev): -11.8776 -11.8776 -11.8751 -11.8751 -11.2643 -11.2643 -11.2587 -11.2587 -10.6737 -10.6737 -10.6471 -10.6471 -9.8682 -9.8682 -9.8521 -9.8521 -9.5714 -9.5714 -9.5707 -9.5707 -9.4138 -9.4138 -9.4094 -9.4094 -1.6094 -1.6094 -1.6074 -1.6074 -0.6796 -0.6796 -0.6686 -0.6686 0.8791 0.8791 1.0111 1.0111 1.2002 1.2002 1.3590 1.3590 2.3920 2.3920 2.4683 2.4683 2.8684 2.8684 2.8723 2.8723 3.3016 3.3016 3.3319 3.3319 3.7804 3.7804 3.7973 3.7973 4.0935 4.0935 4.1201 4.1201 4.5321 4.5321 4.5555 4.5555 4.6972 4.6972 4.7028 4.7028 4.9231 4.9231 4.9280 4.9280 5.2198 5.2198 5.2212 5.2212 5.6029 5.6029 5.6182 5.6182 5.7254 5.7254 5.7276 5.7276 6.1755 6.1755 6.1818 6.1818 6.2487 6.2487 6.2505 6.2505 6.6306 6.6306 6.6471 6.6471 6.8582 6.8582 6.8770 6.8770 6.9861 6.9861 7.0675 7.0675 7.2766 7.2766 7.3246 7.3246 8.4111 8.4111 8.4136 8.4136 8.7476 8.7476 8.7536 8.7536 11.5972 11.5972 11.6039 11.6039 12.5029 12.5029 12.5149 12.5149 14.5793 14.5793 14.6197 14.6197 15.1198 15.1198 15.5451 15.5451 15.6100 15.6100 15.8921 15.8921 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 7343 PWs) bands (ev): -12.4807 -12.4807 -11.7467 -11.7467 -11.5541 -11.5541 -10.5700 -10.5700 -10.3551 -10.3551 -10.2409 -10.2409 -10.2237 -10.2237 -9.9708 -9.9708 -9.6667 -9.6667 -9.5239 -9.5239 -9.4864 -9.4864 -9.2573 -9.2573 -2.8831 -2.8831 -2.0612 -2.0612 -0.1939 -0.1939 0.3458 0.3458 1.1352 1.1352 1.3529 1.3529 2.0132 2.0132 2.1800 2.1800 2.2459 2.2459 2.3410 2.3410 2.5865 2.5865 2.8900 2.8900 3.0655 3.0655 3.4281 3.4281 3.5271 3.5271 3.6589 3.6589 3.9541 3.9541 4.0178 4.0178 4.3691 4.3691 4.5412 4.5412 4.6443 4.6443 4.7236 4.7236 4.8580 4.8580 4.9597 4.9597 4.9692 4.9692 5.0005 5.0005 5.3383 5.3383 5.6700 5.6700 5.7855 5.7855 5.8026 5.8026 5.9783 5.9783 5.9930 5.9930 6.2946 6.2946 6.5102 6.5102 6.6456 6.6456 6.7105 6.7105 6.9278 6.9278 7.0267 7.0267 7.1739 7.1739 7.2045 7.2045 7.3139 7.3139 7.3695 7.3695 7.9747 7.9747 8.4688 8.4688 8.5244 8.5244 8.5394 8.5394 9.7816 9.7816 11.3619 11.3619 12.4113 12.4113 13.4727 13.4727 13.8527 13.8527 14.1493 14.1493 15.2980 15.2980 15.6404 15.6404 16.3885 16.3885 16.6552 16.6552 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.8891 0.8891 0.7257 0.7257 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 = 0.1667 0.1667 0.1661 ( 7318 PWs) bands (ev): -12.3806 -12.3806 -12.0937 -12.0937 -11.1513 -11.1513 -10.7136 -10.7136 -10.3871 -10.3871 -10.2514 -10.2514 -10.2006 -10.2006 -10.0069 -10.0069 -9.6562 -9.6562 -9.5088 -9.5088 -9.4276 -9.4276 -9.3017 -9.3017 -2.7214 -2.7214 -2.2765 -2.2765 -0.0900 -0.0900 0.2314 0.2314 1.0411 1.0411 1.4679 1.4679 1.7992 1.7992 2.2311 2.2311 2.4056 2.4056 2.6119 2.6119 2.8032 2.8032 2.8611 2.8611 2.8821 2.8821 3.4255 3.4255 3.5015 3.5015 3.8234 3.8234 3.9426 3.9426 4.0397 4.0397 4.2611 4.2611 4.2922 4.2922 4.5210 4.5210 4.7423 4.7423 4.8050 4.8050 4.8119 4.8119 5.0050 5.0050 5.2205 5.2205 5.2689 5.2689 5.5862 5.5862 5.6386 5.6386 5.9096 5.9096 5.9983 5.9983 6.1794 6.1794 6.1959 6.1959 6.4270 6.4270 6.7832 6.7832 6.8557 6.8557 6.9191 6.9191 6.9690 6.9690 7.1444 7.1444 7.2215 7.2215 7.2962 7.2962 7.3648 7.3648 8.0017 8.0017 8.3455 8.3455 8.4634 8.4634 8.5597 8.5597 10.1405 10.1405 10.9241 10.9241 12.7566 12.7566 13.2914 13.2914 14.2150 14.2150 14.4661 14.4661 15.2955 15.2955 15.5722 15.5722 16.0126 16.0126 16.0545 16.0545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.3738 0.3738 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 = 0.1667 0.3333-0.0000 ( 7302 PWs) bands (ev): -12.2150 -12.2150 -11.5895 -11.5895 -11.4778 -11.4778 -10.7123 -10.7123 -10.6120 -10.6120 -10.5741 -10.5741 -10.0910 -10.0910 -9.8861 -9.8861 -9.7630 -9.7630 -9.5561 -9.5561 -9.5174 -9.5174 -9.3017 -9.3017 -2.3548 -2.3548 -1.5131 -1.5131 -0.8805 -0.8805 -0.0766 -0.0766 0.9821 0.9821 1.2472 1.2472 1.7305 1.7305 1.8379 1.8379 2.1095 2.1095 2.4896 2.4896 2.6028 2.6028 2.6816 2.6816 3.2071 3.2071 3.5750 3.5750 3.6531 3.6531 3.7402 3.7402 4.1103 4.1103 4.2960 4.2960 4.3981 4.3981 4.6088 4.6088 4.6200 4.6200 4.8219 4.8219 4.9706 4.9706 5.0026 5.0026 5.1977 5.1977 5.2677 5.2677 5.3765 5.3765 5.4179 5.4179 5.7624 5.7624 5.8614 5.8614 5.9075 5.9075 6.0872 6.0872 6.3463 6.3463 6.4393 6.4393 6.5511 6.5511 6.6332 6.6332 6.7806 6.7806 6.9666 6.9666 7.1061 7.1061 7.1616 7.1616 7.3083 7.3083 7.3667 7.3667 8.1782 8.1782 8.4731 8.4731 8.5397 8.5397 8.6897 8.6897 10.6677 10.6677 11.7380 11.7380 12.1083 12.1083 12.9232 12.9232 14.1761 14.1761 14.3734 14.3734 15.0518 15.0518 15.5863 15.5863 16.1904 16.1904 16.4009 16.4009 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.7216 0.7216 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 = 0.1667 0.3333 0.1661 ( 7294 PWs) bands (ev): -12.1277 -12.1277 -11.8776 -11.8776 -11.2002 -11.2002 -10.8460 -10.8460 -10.6206 -10.6206 -10.4997 -10.4997 -10.0706 -10.0706 -9.9390 -9.9390 -9.7184 -9.7184 -9.5402 -9.5402 -9.4939 -9.4939 -9.3638 -9.3638 -2.2619 -2.2619 -1.7584 -1.7584 -0.6800 -0.6800 -0.0828 -0.0828 0.8272 0.8272 1.3832 1.3832 1.6408 1.6408 1.7707 1.7707 2.1801 2.1801 2.4017 2.4017 2.8230 2.8230 2.9852 2.9852 3.2705 3.2705 3.3391 3.3391 3.5821 3.5821 3.8520 3.8520 3.9473 3.9473 4.3019 4.3019 4.3654 4.3654 4.4885 4.4885 4.6275 4.6275 4.7328 4.7328 4.8672 4.8672 5.0184 5.0184 5.0944 5.0944 5.2556 5.2556 5.4783 5.4783 5.6326 5.6326 5.7953 5.7953 5.8373 5.8373 5.9471 5.9471 6.1988 6.1988 6.2422 6.2422 6.3113 6.3113 6.6485 6.6485 6.6780 6.6780 6.8210 6.8210 6.9059 6.9059 7.0724 7.0724 7.1486 7.1486 7.3228 7.3228 7.3837 7.3837 8.2033 8.2033 8.3959 8.3959 8.4882 8.4882 8.6999 8.6999 10.8590 10.8590 11.4310 11.4310 12.3937 12.3937 12.8338 12.8338 14.4735 14.4735 14.6228 14.6228 15.1148 15.1148 15.3609 15.3609 16.0501 16.0501 16.2377 16.2377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 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 = 0.1667-0.5000 0.0000 ( 7284 PWs) bands (ev): -11.8529 -11.8529 -11.8529 -11.8529 -11.0746 -11.0746 -11.0746 -11.0746 -10.7291 -10.7291 -10.7291 -10.7291 -9.9072 -9.9072 -9.9072 -9.9072 -9.7110 -9.7110 -9.7110 -9.7110 -9.4270 -9.4270 -9.4270 -9.4270 -1.6426 -1.6426 -1.6426 -1.6426 -0.7867 -0.7867 -0.7867 -0.7867 1.2369 1.2369 1.2369 1.2369 1.4185 1.4185 1.4185 1.4185 2.3026 2.3026 2.3026 2.3026 2.6010 2.6010 2.6010 2.6010 3.4171 3.4171 3.4171 3.4171 4.0269 4.0269 4.0269 4.0269 4.0818 4.0818 4.0818 4.0818 4.4723 4.4723 4.4723 4.4723 4.7589 4.7589 4.7589 4.7589 5.0888 5.0888 5.0888 5.0888 5.2485 5.2485 5.2485 5.2485 5.5928 5.5928 5.5928 5.5928 5.6394 5.6394 5.6394 5.6394 6.1986 6.1986 6.1986 6.1986 6.2689 6.2689 6.2689 6.2689 6.4578 6.4578 6.4578 6.4578 6.8748 6.8748 6.8748 6.8748 7.1182 7.1182 7.1182 7.1182 7.3254 7.3254 7.3254 7.3254 8.5017 8.5017 8.5017 8.5017 8.5425 8.5425 8.5425 8.5425 11.5126 11.5126 11.5126 11.5126 12.2970 12.2970 12.2970 12.2970 14.4027 14.4027 14.4027 14.4027 15.4256 15.4256 15.4256 15.4256 15.9478 15.9478 15.9478 15.9478 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9770 0.9770 0.9770 0.9770 0.6785 0.6785 0.6785 0.6785 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 = 0.1667-0.5000 0.1661 ( 7302 PWs) bands (ev): -11.8314 -11.8314 -11.8293 -11.8293 -11.1828 -11.1828 -11.1770 -11.1770 -10.6440 -10.6440 -10.6184 -10.6184 -9.9298 -9.9298 -9.9130 -9.9130 -9.6455 -9.6455 -9.6453 -9.6453 -9.4956 -9.4956 -9.4924 -9.4924 -1.7019 -1.7019 -1.6947 -1.6947 -0.6921 -0.6921 -0.6889 -0.6889 1.1226 1.1226 1.1402 1.1402 1.4416 1.4416 1.4868 1.4868 2.1268 2.1268 2.1942 2.1942 2.9702 2.9702 2.9781 2.9781 3.3932 3.3932 3.4306 3.4306 3.6715 3.6715 3.6796 3.6796 4.1812 4.1812 4.2221 4.2221 4.4588 4.4588 4.4673 4.4673 4.7568 4.7568 4.7621 4.7621 5.0793 5.0793 5.0799 5.0799 5.2358 5.2358 5.2435 5.2435 5.5544 5.5544 5.5632 5.5632 5.7039 5.7039 5.7185 5.7185 6.1962 6.1962 6.1988 6.1988 6.2908 6.2908 6.2932 6.2932 6.4635 6.4635 6.4850 6.4850 6.8461 6.8461 6.8662 6.8662 7.0454 7.0454 7.1053 7.1053 7.3385 7.3385 7.3769 7.3769 8.4346 8.4346 8.4419 8.4419 8.5696 8.5696 8.5750 8.5750 11.5758 11.5758 11.5760 11.5760 12.2636 12.2636 12.2752 12.2752 14.6223 14.6223 14.6253 14.6253 15.2568 15.2568 15.4173 15.4173 16.0084 16.0084 16.1145 16.1145 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.2236 0.2236 0.1625 0.1625 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 = 0.3333 0.3333-0.0000 ( 7290 PWs) bands (ev): -11.9978 -11.9978 -11.6000 -11.6000 -11.2364 -11.2364 -10.6802 -10.6802 -10.6218 -10.6218 -10.4507 -10.4507 -10.3009 -10.3009 -10.0408 -10.0408 -9.8731 -9.8731 -9.7122 -9.7122 -9.5770 -9.5770 -9.4403 -9.4403 -2.1278 -2.1278 -1.3657 -1.3657 -1.1622 -1.1622 -0.4397 -0.4397 1.0253 1.0253 1.6863 1.6863 1.7946 1.7946 1.8786 1.8786 2.0014 2.0014 2.2624 2.2624 2.8982 2.8982 2.9411 2.9411 3.0289 3.0289 3.3492 3.3492 3.4600 3.4600 3.8197 3.8197 4.1091 4.1091 4.3609 4.3609 4.6265 4.6265 4.7025 4.7025 4.7277 4.7277 4.7517 4.7517 4.9659 4.9659 5.0715 5.0715 5.2767 5.2767 5.3842 5.3842 5.4384 5.4384 5.4877 5.4877 5.7499 5.7499 5.9699 5.9699 6.0585 6.0585 6.2334 6.2334 6.2627 6.2627 6.2964 6.2964 6.5405 6.5405 6.5595 6.5595 6.7743 6.7743 6.8720 6.8720 6.9861 6.9861 7.0488 7.0488 7.4111 7.4111 7.4403 7.4403 7.9015 7.9015 8.4987 8.4987 8.5242 8.5242 8.5858 8.5858 11.0738 11.0738 11.7279 11.7279 11.8388 11.8388 12.3061 12.3061 14.4319 14.4319 14.6196 14.6196 15.0164 15.0164 15.8079 15.8079 16.0263 16.0263 16.4626 16.4626 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.8904 0.8904 0.0809 0.0809 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 = 0.3333 0.3333 0.1661 ( 7303 PWs) bands (ev): -11.9300 -11.9300 -11.7323 -11.7323 -11.1445 -11.1445 -10.7905 -10.7905 -10.5866 -10.5866 -10.3954 -10.3954 -10.2760 -10.2760 -10.0820 -10.0820 -9.8686 -9.8686 -9.6588 -9.6588 -9.5602 -9.5602 -9.5048 -9.5048 -2.1212 -2.1212 -1.5941 -1.5941 -0.9586 -0.9586 -0.3749 -0.3749 0.9903 0.9903 1.5585 1.5585 1.6549 1.6549 1.8502 1.8502 2.2542 2.2542 2.6077 2.6077 2.7097 2.7097 2.9031 2.9031 3.1282 3.1282 3.3155 3.3155 3.6067 3.6067 3.7463 3.7463 3.9811 3.9811 4.3751 4.3751 4.4239 4.4239 4.5371 4.5371 4.6917 4.6917 4.7022 4.7022 5.0376 5.0376 5.1584 5.1584 5.2873 5.2873 5.3277 5.3277 5.6124 5.6124 5.6642 5.6642 5.7334 5.7334 5.9188 5.9188 6.0512 6.0512 6.0818 6.0818 6.2429 6.2429 6.3689 6.3689 6.4256 6.4256 6.5647 6.5647 6.8331 6.8331 6.8735 6.8735 7.0338 7.0338 7.0939 7.0939 7.4147 7.4147 7.4549 7.4549 7.9173 7.9173 8.4150 8.4150 8.5495 8.5495 8.5508 8.5508 11.1547 11.1547 11.6204 11.6204 11.9525 11.9525 12.2671 12.2671 14.6391 14.6391 14.8412 14.8412 15.1302 15.1302 15.4313 15.4313 16.2598 16.2598 16.5058 16.5058 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5583 0.5583 0.5343 0.5343 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 = 0.3333-0.5000 0.0000 ( 7304 PWs) bands (ev): -11.7420 -11.7420 -11.7420 -11.7420 -10.8978 -10.8978 -10.8978 -10.8978 -10.6029 -10.6029 -10.6029 -10.6029 -10.0978 -10.0978 -10.0978 -10.0978 -9.9275 -9.9275 -9.9275 -9.9275 -9.5553 -9.5553 -9.5553 -9.5553 -1.7909 -1.7909 -1.7909 -1.7909 -0.8000 -0.8000 -0.8000 -0.8000 1.4315 1.4315 1.4315 1.4315 1.7074 1.7074 1.7074 1.7074 2.4238 2.4238 2.4238 2.4238 2.5463 2.5463 2.5463 2.5463 3.2584 3.2584 3.2584 3.2584 3.9073 3.9073 3.9073 3.9073 4.1436 4.1436 4.1436 4.1436 4.7630 4.7630 4.7630 4.7630 4.7969 4.7969 4.7969 4.7969 5.0793 5.0793 5.0793 5.0793 5.1008 5.1008 5.1008 5.1008 5.7295 5.7295 5.7295 5.7295 5.7515 5.7515 5.7515 5.7515 6.1818 6.1818 6.1818 6.1818 6.3078 6.3078 6.3078 6.3078 6.4862 6.4862 6.4862 6.4862 6.7951 6.7951 6.7951 6.7951 6.9716 6.9716 6.9716 6.9716 7.4503 7.4503 7.4503 7.4503 8.1196 8.1196 8.1196 8.1196 8.5737 8.5737 8.5737 8.5737 11.4670 11.4670 11.4670 11.4670 11.8893 11.8893 11.8893 11.8893 14.6503 14.6503 14.6503 14.6503 15.4715 15.4715 15.4715 15.4715 16.2183 16.2183 16.2183 16.2183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1762 0.1762 0.1762 0.1762 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 = 0.3333-0.5000 0.1661 ( 7296 PWs) bands (ev): -11.7303 -11.7303 -11.7293 -11.7293 -10.9705 -10.9705 -10.9649 -10.9649 -10.5500 -10.5500 -10.5266 -10.5266 -10.1105 -10.1105 -10.0940 -10.0940 -9.9146 -9.9146 -9.9141 -9.9141 -9.5692 -9.5692 -9.5687 -9.5687 -1.8668 -1.8668 -1.8589 -1.8589 -0.7004 -0.7004 -0.6914 -0.6914 1.3145 1.3145 1.3874 1.3874 1.7142 1.7142 1.7744 1.7744 2.2161 2.2161 2.2771 2.2771 2.9096 2.9096 2.9211 2.9211 3.2547 3.2547 3.2654 3.2654 3.7522 3.7522 3.7804 3.7804 4.0966 4.0966 4.1119 4.1119 4.5757 4.5757 4.5790 4.5790 4.7984 4.7984 4.8001 4.8001 5.0350 5.0350 5.0577 5.0577 5.3124 5.3124 5.3307 5.3307 5.6934 5.6934 5.6940 5.6940 5.8138 5.8138 5.8258 5.8258 6.1370 6.1370 6.1520 6.1520 6.2654 6.2654 6.2668 6.2668 6.3994 6.3994 6.4026 6.4026 6.8399 6.8399 6.8531 6.8531 7.0346 7.0346 7.0676 7.0676 7.4483 7.4483 7.4695 7.4695 8.1069 8.1069 8.1116 8.1116 8.5417 8.5417 8.5440 8.5440 11.5085 11.5085 11.5137 11.5137 11.8473 11.8473 11.8693 11.8693 14.8391 14.8391 14.8406 14.8406 15.4353 15.4353 15.5360 15.5360 16.2347 16.2347 16.3239 16.3239 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6910 0.6910 0.6538 0.6538 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 =-0.5000-0.5000 0.0000 ( 7276 PWs) bands (ev): -11.6808 -11.6808 -11.6808 -11.6808 -10.7707 -10.7707 -10.7707 -10.7707 -10.4149 -10.4149 -10.4149 -10.4149 -10.3385 -10.3385 -10.3385 -10.3385 -10.0742 -10.0742 -10.0742 -10.0742 -9.6035 -9.6035 -9.6035 -9.6035 -1.8481 -1.8481 -1.8481 -1.8481 -0.8262 -0.8262 -0.8262 -0.8262 1.6013 1.6013 1.6013 1.6013 1.7360 1.7360 1.7360 1.7360 2.2542 2.2542 2.2542 2.2542 3.0122 3.0122 3.0122 3.0122 3.3066 3.3066 3.3066 3.3066 3.5313 3.5313 3.5313 3.5313 4.0617 4.0617 4.0617 4.0617 4.7230 4.7230 4.7230 4.7230 5.0146 5.0146 5.0146 5.0146 5.0465 5.0465 5.0465 5.0465 5.2134 5.2134 5.2134 5.2134 5.6297 5.6297 5.6297 5.6297 5.8840 5.8840 5.8840 5.8840 6.1768 6.1768 6.1768 6.1768 6.3506 6.3506 6.3506 6.3506 6.5551 6.5551 6.5551 6.5551 6.7386 6.7386 6.7386 6.7386 6.8942 6.8942 6.8942 6.8942 7.4921 7.4921 7.4921 7.4921 7.8800 7.8800 7.8800 7.8800 8.6063 8.6063 8.6063 8.6063 11.4309 11.4309 11.4309 11.4309 11.7195 11.7195 11.7195 11.7195 14.8184 14.8184 14.8184 14.8184 15.5124 15.5124 15.5124 15.5124 16.3031 16.3031 16.3031 16.3031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0191 0.0191 0.0191 0.0191 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 =-0.5000-0.5000 0.1661 ( 7292 PWs) bands (ev): -11.6744 -11.6744 -11.6744 -11.6744 -10.8069 -10.8069 -10.8069 -10.8069 -10.3850 -10.3850 -10.3850 -10.3850 -10.3096 -10.3096 -10.3096 -10.3096 -10.1178 -10.1178 -10.1178 -10.1178 -9.5858 -9.5858 -9.5858 -9.5858 -1.9373 -1.9373 -1.9373 -1.9373 -0.6961 -0.6961 -0.6961 -0.6961 1.4373 1.4373 1.4373 1.4373 1.7069 1.7069 1.7069 1.7069 2.6175 2.6175 2.6175 2.6175 2.9741 2.9741 2.9741 2.9741 3.2566 3.2566 3.2566 3.2566 3.4558 3.4558 3.4558 3.4558 4.1181 4.1181 4.1181 4.1181 4.4699 4.4699 4.4699 4.4699 4.9203 4.9203 4.9203 4.9203 4.9555 4.9555 4.9555 4.9555 5.5984 5.5984 5.5984 5.5984 5.6360 5.6360 5.6360 5.6360 5.9185 5.9185 5.9185 5.9185 6.1628 6.1628 6.1628 6.1628 6.2574 6.2574 6.2574 6.2574 6.3638 6.3638 6.3638 6.3638 6.8289 6.8289 6.8289 6.8289 7.0487 7.0487 7.0487 7.0487 7.4907 7.4907 7.4907 7.4907 7.8514 7.8514 7.8514 7.8514 8.5721 8.5721 8.5721 8.5721 11.4574 11.4574 11.4574 11.4574 11.6976 11.6976 11.6976 11.6976 15.0207 15.0207 15.0207 15.0207 15.5876 15.5876 15.5876 15.5876 16.2706 16.2707 16.2707 16.2707 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1932 0.1932 0.1932 0.1932 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 8.5527 ev ! total energy = -713.69462083 Ry Harris-Foulkes estimate = -713.69462084 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -203.00298825 Ry hartree contribution = 197.94406612 Ry xc contribution = -229.03291531 Ry ewald contribution = -479.60151676 Ry smearing contrib. (-TS) = -0.00126664 Ry convergence has been achieved in 24 iterations Writing output data file CuxSbO3x2.save init_run : 3.61s CPU 3.79s WALL ( 1 calls) electrons : 246.09s CPU 251.98s WALL ( 1 calls) Called by init_run: wfcinit : 3.18s CPU 3.23s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 212.32s CPU 214.85s WALL ( 24 calls) sum_band : 30.04s CPU 31.71s WALL ( 24 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 25 calls) v_h : 0.00s CPU 0.01s WALL ( 25 calls) v_xc : 0.14s CPU 0.14s WALL ( 25 calls) newd : 3.45s CPU 5.13s WALL ( 25 calls) mix_rho : 0.14s CPU 0.15s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.68s WALL ( 980 calls) cegterg : 200.38s CPU 202.38s WALL ( 480 calls) Called by sum_band: sum_band:bec : 4.17s CPU 4.20s WALL ( 480 calls) addusdens : 1.84s CPU 3.26s WALL ( 24 calls) Called by *egterg: h_psi : 114.60s CPU 116.04s WALL ( 1726 calls) s_psi : 15.12s CPU 15.07s WALL ( 1726 calls) g_psi : 0.31s CPU 0.27s WALL ( 1226 calls) cdiaghg : 46.62s CPU 47.10s WALL ( 1706 calls) cegterg:over : 9.46s CPU 9.53s WALL ( 1226 calls) cegterg:upda : 7.09s CPU 7.13s WALL ( 1226 calls) cegterg:last : 2.94s CPU 3.04s WALL ( 480 calls) cdiaghg:chol : 2.86s CPU 2.94s WALL ( 1706 calls) cdiaghg:inve : 2.27s CPU 2.27s WALL ( 1706 calls) cdiaghg:para : 4.09s CPU 4.02s WALL ( 3412 calls) Called by h_psi: h_psi:vloc : 84.35s CPU 85.70s WALL ( 1726 calls) h_psi:vnl : 29.76s CPU 29.87s WALL ( 1726 calls) add_vuspsi : 15.18s CPU 15.12s WALL ( 1726 calls) General routines calbec : 20.24s CPU 20.45s WALL ( 2206 calls) fft : 0.45s CPU 0.45s WALL ( 759 calls) ffts : 0.07s CPU 0.05s WALL ( 196 calls) fftw : 94.00s CPU 95.48s WALL ( 801516 calls) interpolate : 0.14s CPU 0.13s WALL ( 196 calls) Parallel routines fft_scatter : 35.13s CPU 35.10s WALL ( 802471 calls) PWSCF : 4m14.99s CPU 4m22.61s WALL This run was terminated on: 17:59:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=