Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:54:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 16 4 2275 1002 150 Max 28 17 5 2286 1021 169 Sum 1003 583 163 82113 36425 5721 bravais-lattice index = 14 lattice parameter (alat) = 6.6872 a.u. unit-cell volume = 834.5142 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 6.687173 celldm(2)= 1.000000 celldm(3)= 3.222370 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.222370 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.310331 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1034435), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1034435), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1034435), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1034435), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1034435), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1034435), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1034435), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1034435), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1034435), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1034435), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1034435), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1034435), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 82113 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 36425 G-vectors FFT dimensions: ( 30, 30, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 294, 82) NL pseudopotentials 0.43 Mb ( 147, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2277) G-vector shells 0.01 Mb ( 1107) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 294, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 67.99140, renormalised to 68.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs total energy = -541.61285110 Ry Harris-Foulkes estimate = -543.50892593 Ry estimated scf accuracy < 2.42045849 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 4.0 total cpu time spent up to now is 12.4 secs total energy = -541.54833945 Ry Harris-Foulkes estimate = -544.38495215 Ry estimated scf accuracy < 7.03034339 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.1 secs total energy = -542.90075038 Ry Harris-Foulkes estimate = -542.99379494 Ry estimated scf accuracy < 0.31141989 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.3 secs total energy = -542.94185981 Ry Harris-Foulkes estimate = -542.95583866 Ry estimated scf accuracy < 0.03807956 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-05, avg # of iterations = 4.0 total cpu time spent up to now is 24.6 secs total energy = -542.94836448 Ry Harris-Foulkes estimate = -542.95065461 Ry estimated scf accuracy < 0.00441169 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 4.5 total cpu time spent up to now is 29.2 secs total energy = -542.94927431 Ry Harris-Foulkes estimate = -542.94939603 Ry estimated scf accuracy < 0.00037517 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-07, avg # of iterations = 2.2 total cpu time spent up to now is 32.4 secs total energy = -542.94929921 Ry Harris-Foulkes estimate = -542.94932319 Ry estimated scf accuracy < 0.00004646 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-08, avg # of iterations = 4.2 total cpu time spent up to now is 37.4 secs total energy = -542.94932114 Ry Harris-Foulkes estimate = -542.94932401 Ry estimated scf accuracy < 0.00001068 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 1.1 total cpu time spent up to now is 40.1 secs total energy = -542.94932045 Ry Harris-Foulkes estimate = -542.94932179 Ry estimated scf accuracy < 0.00000435 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-09, avg # of iterations = 3.9 total cpu time spent up to now is 44.2 secs total energy = -542.94932139 Ry Harris-Foulkes estimate = -542.94932142 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.6 total cpu time spent up to now is 48.1 secs total energy = -542.94932140 Ry Harris-Foulkes estimate = -542.94932141 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-11, avg # of iterations = 3.8 total cpu time spent up to now is 51.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4613 PWs) bands (ev): -33.3347 -33.3347 -33.3345 -33.3345 -14.4176 -14.4176 -14.4083 -14.4083 -13.1437 -13.1437 -13.1310 -13.1310 -12.6552 -12.6552 -12.6551 -12.6551 -10.1902 -10.1902 -9.9948 -9.9948 -9.0335 -9.0335 -8.8198 -8.8198 1.8786 1.8786 3.1595 3.1595 3.1919 3.1919 3.5091 3.5091 3.5272 3.5272 3.7971 3.7971 3.8077 3.8077 4.8572 4.8572 4.9137 4.9137 4.9805 4.9805 5.4612 5.4612 5.6002 5.6002 5.7198 5.7198 5.7725 5.7725 6.5688 6.5688 6.5911 6.5911 6.8085 6.8085 6.8163 6.8163 7.0183 7.0183 7.1384 7.1384 7.6722 7.6722 7.7768 7.7768 10.4433 10.4433 11.8291 11.8291 11.9535 11.9535 12.5548 12.5548 12.5616 12.5616 12.6049 12.6049 12.6062 12.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1034 ( 4565 PWs) bands (ev): -33.3347 -33.3347 -33.3345 -33.3345 -14.4153 -14.4153 -14.4106 -14.4106 -13.1405 -13.1405 -13.1342 -13.1342 -12.6552 -12.6552 -12.6550 -12.6550 -10.1470 -10.1470 -10.0504 -10.0504 -8.9733 -8.9733 -8.8675 -8.8675 2.0416 2.0416 2.5009 2.5009 3.5658 3.5658 3.5831 3.5831 3.7049 3.7049 3.7191 3.7191 3.9365 3.9365 4.5864 4.5864 5.1024 5.1024 5.1663 5.1663 5.4647 5.4647 5.5216 5.5216 5.5462 5.5462 5.5668 5.5668 6.5792 6.5792 6.5881 6.5881 6.8106 6.8106 6.8143 6.8143 7.2245 7.2245 7.3351 7.3351 7.5390 7.5390 7.6443 7.6443 10.6848 10.6848 11.2478 11.2478 12.5238 12.5238 12.5686 12.5686 12.5887 12.5887 12.5939 12.5939 12.5942 12.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4561 PWs) bands (ev): -33.3213 -33.3213 -33.3211 -33.3211 -14.4377 -14.4377 -14.4319 -14.4319 -13.2272 -13.2272 -13.2188 -13.2188 -12.8137 -12.8137 -12.8114 -12.8114 -9.8743 -9.8743 -9.6833 -9.6833 -9.1689 -9.1689 -8.9622 -8.9622 2.0573 2.0573 2.8531 2.8531 3.3355 3.3355 3.4893 3.4893 3.6359 3.6359 3.9442 3.9442 4.2932 4.2932 4.6423 4.6423 4.8751 4.8751 4.9937 4.9937 5.0219 5.0219 5.6196 5.6196 5.8519 5.8519 5.9903 5.9903 6.5898 6.5898 6.5987 6.5987 6.8342 6.8342 6.8356 6.8356 7.0737 7.0737 7.1900 7.1900 7.5716 7.5716 7.7008 7.7008 10.7308 10.7308 11.4691 11.4691 12.2005 12.2005 12.4433 12.4433 12.4937 12.4937 12.8428 12.8428 12.9015 12.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1034 ( 4554 PWs) bands (ev): -33.3213 -33.3213 -33.3211 -33.3211 -14.4363 -14.4363 -14.4333 -14.4333 -13.2252 -13.2252 -13.2209 -13.2209 -12.8131 -12.8131 -12.8119 -12.8119 -9.8353 -9.8353 -9.7425 -9.7425 -9.1057 -9.1057 -9.0051 -9.0051 2.1879 2.1879 2.5370 2.5370 3.5036 3.5036 3.5396 3.5396 3.6944 3.6944 3.8416 3.8416 4.3381 4.3381 4.6739 4.6739 4.8638 4.8638 5.0471 5.0471 5.0653 5.0653 5.4211 5.4211 5.8716 5.8716 5.9446 5.9446 6.5922 6.5922 6.5967 6.5967 6.8331 6.8331 6.8342 6.8342 7.2172 7.2172 7.3263 7.3263 7.4589 7.4589 7.5843 7.5843 10.8946 10.8946 11.2405 11.2405 12.3309 12.3309 12.4086 12.4086 12.7128 12.7128 12.8611 12.8611 12.8865 12.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4519 PWs) bands (ev): -33.2910 -33.2910 -33.2908 -33.2908 -14.5664 -14.5664 -14.5627 -14.5627 -13.4133 -13.4133 -13.4088 -13.4088 -12.9183 -12.9183 -12.9156 -12.9156 -9.6758 -9.6758 -9.4828 -9.4828 -9.1352 -9.1352 -8.9358 -8.9358 2.3724 2.3724 2.7879 2.7879 3.3196 3.3196 3.7427 3.7427 3.8648 3.8648 4.2343 4.2343 4.2554 4.2554 4.2851 4.2851 4.7066 4.7066 4.7364 4.7364 5.0748 5.0748 5.4084 5.4084 6.2800 6.2800 6.3878 6.3878 6.7515 6.7515 6.8093 6.8093 6.9385 6.9385 6.9698 6.9698 7.1967 7.1967 7.3778 7.3778 7.3985 7.3985 7.6051 7.6051 10.9151 10.9151 11.1310 11.1310 11.9718 11.9718 12.2815 12.2815 12.8448 12.8448 13.0164 13.0164 13.4909 13.4911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1034 ( 4531 PWs) bands (ev): -33.2910 -33.2910 -33.2908 -33.2908 -14.5655 -14.5655 -14.5636 -14.5636 -13.4122 -13.4122 -13.4099 -13.4099 -12.9177 -12.9177 -12.9163 -12.9163 -9.6385 -9.6385 -9.5465 -9.5465 -9.0698 -9.0698 -8.9747 -8.9747 2.4449 2.4449 2.6347 2.6347 3.5165 3.5165 3.7438 3.7438 3.9266 3.9266 4.0885 4.0885 4.1051 4.1051 4.1697 4.1697 4.8949 4.8949 4.9424 4.9424 5.0551 5.0551 5.2572 5.2572 6.3168 6.3168 6.3692 6.3692 6.7682 6.7682 6.7985 6.7985 6.9449 6.9449 6.9624 6.9624 7.2843 7.2843 7.3531 7.3531 7.3817 7.3817 7.5226 7.5226 10.9802 10.9802 11.0868 11.0868 12.0639 12.0639 12.2197 12.2197 12.9170 12.9170 13.0255 13.0255 13.5134 13.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4542 PWs) bands (ev): -33.2665 -33.2665 -33.2663 -33.2663 -14.7428 -14.7428 -14.7350 -14.7350 -13.4921 -13.4921 -13.4849 -13.4849 -12.8983 -12.8983 -12.8968 -12.8968 -9.9444 -9.9444 -9.7478 -9.7478 -8.7869 -8.7869 -8.5754 -8.5754 2.4176 2.4176 3.0259 3.0259 3.0693 3.0693 3.8386 3.8386 3.9846 3.9846 4.0634 4.0634 4.4018 4.4018 4.4448 4.4448 4.6801 4.6801 4.8219 4.8219 4.8587 4.8587 5.3362 5.3362 6.3227 6.3227 6.3877 6.3877 6.9551 6.9551 6.9689 6.9689 7.1826 7.1826 7.3226 7.3226 7.4079 7.4079 7.5066 7.5066 7.5960 7.5960 7.6340 7.6340 10.6119 10.6119 11.1403 11.1403 11.8379 11.8379 12.1805 12.1805 12.9129 12.9129 13.2052 13.2052 13.6627 13.6627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1034 ( 4534 PWs) bands (ev): -33.2665 -33.2665 -33.2663 -33.2663 -14.7408 -14.7408 -14.7369 -14.7369 -13.4903 -13.4903 -13.4867 -13.4867 -12.8979 -12.8979 -12.8972 -12.8972 -9.9012 -9.9012 -9.8040 -9.8040 -8.7271 -8.7271 -8.6224 -8.6224 2.5008 2.5008 2.7283 2.7283 3.3955 3.3955 3.7001 3.7001 4.0477 4.0477 4.1304 4.1304 4.2243 4.2243 4.3073 4.3073 4.8776 4.8776 4.9003 4.9003 4.9283 4.9283 5.2074 5.2074 6.3408 6.3408 6.3736 6.3736 6.9579 6.9579 6.9652 6.9652 7.2113 7.2113 7.3004 7.3004 7.3934 7.3934 7.4988 7.4988 7.5982 7.5982 7.6286 7.6286 10.7110 10.7110 10.9555 10.9555 11.9853 11.9853 12.1325 12.1325 12.9994 12.9994 13.1772 13.1772 13.8662 13.8662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4535 PWs) bands (ev): -33.2994 -33.2994 -33.2993 -33.2993 -14.5099 -14.5099 -14.5085 -14.5085 -13.3596 -13.3596 -13.3563 -13.3563 -12.9401 -12.9401 -12.9385 -12.9385 -9.4848 -9.4848 -9.4027 -9.4027 -9.2497 -9.2497 -9.1619 -9.1619 2.3486 2.3486 2.7168 2.7168 3.5163 3.5163 3.5422 3.5422 3.7635 3.7635 4.0805 4.0805 4.4066 4.4066 4.5886 4.5886 4.6604 4.6604 4.6697 4.6697 5.1167 5.1167 5.3045 5.3045 6.2896 6.2896 6.3781 6.3781 6.5980 6.5980 6.6250 6.6250 6.9157 6.9157 6.9319 6.9319 7.1633 7.1633 7.3196 7.3196 7.4517 7.4517 7.5984 7.5984 11.0678 11.0678 11.1017 11.1017 12.2708 12.2708 12.3884 12.3884 12.5160 12.5160 12.7922 12.7922 13.3933 13.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1034 ( 4532 PWs) bands (ev): -33.2994 -33.2994 -33.2993 -33.2993 -14.5099 -14.5099 -14.5085 -14.5085 -13.3595 -13.3595 -13.3564 -13.3564 -12.9397 -12.9397 -12.9389 -12.9389 -9.4731 -9.4731 -9.4238 -9.4238 -9.2266 -9.2266 -9.1755 -9.1755 2.4209 2.4209 2.5980 2.5980 3.5681 3.5681 3.6099 3.6099 3.8170 3.8170 3.9700 3.9700 4.2855 4.2855 4.4098 4.4098 4.8768 4.8768 4.8960 4.8960 5.0792 5.0792 5.1734 5.1734 6.3269 6.3269 6.3667 6.3667 6.5979 6.5979 6.6193 6.6193 6.9186 6.9186 6.9291 6.9291 7.2553 7.2553 7.3413 7.3413 7.3888 7.3888 7.5148 7.5148 11.0883 11.0883 11.1041 11.1041 12.2970 12.2970 12.3583 12.3583 12.6595 12.6595 12.7959 12.7959 13.4130 13.4131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4536 PWs) bands (ev): -33.2720 -33.2720 -33.2718 -33.2718 -14.6590 -14.6590 -14.6535 -14.6535 -13.4809 -13.4809 -13.4729 -13.4729 -13.0057 -13.0057 -13.0019 -13.0019 -9.6604 -9.6604 -9.4646 -9.4646 -9.0269 -9.0269 -8.8236 -8.8236 2.5786 2.5786 2.8759 2.8759 3.3462 3.3462 3.7695 3.7695 3.9280 3.9280 4.0025 4.0025 4.4023 4.4023 4.4140 4.4140 4.5427 4.5427 4.8513 4.8513 4.9670 4.9670 5.1251 5.1251 6.4722 6.4722 6.5088 6.5088 6.8160 6.8160 6.8654 6.8654 7.1789 7.1789 7.2391 7.2391 7.3150 7.3150 7.4275 7.4275 7.4966 7.4966 7.5650 7.5650 10.9522 10.9522 11.1072 11.1072 12.1516 12.1516 12.3706 12.3706 12.5982 12.5982 12.7122 12.7122 13.7312 13.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1034 ( 4541 PWs) bands (ev): -33.2720 -33.2720 -33.2718 -33.2718 -14.6580 -14.6580 -14.6545 -14.6545 -13.4803 -13.4803 -13.4735 -13.4735 -13.0048 -13.0048 -13.0028 -13.0028 -9.6225 -9.6225 -9.5254 -9.5254 -8.9640 -8.9640 -8.8636 -8.8636 2.6287 2.6287 2.7653 2.7653 3.5164 3.5164 3.7805 3.7805 3.8529 3.8529 3.9956 3.9956 4.2264 4.2264 4.3343 4.3343 4.7203 4.7203 4.8920 4.8920 5.0277 5.0277 5.0839 5.0839 6.4798 6.4798 6.5022 6.5022 6.8211 6.8211 6.8546 6.8546 7.1676 7.1676 7.1983 7.1983 7.3615 7.3615 7.4430 7.4430 7.4906 7.4906 7.5322 7.5322 10.9862 10.9862 11.0614 11.0614 12.2293 12.2293 12.3325 12.3325 12.6592 12.6592 12.7373 12.7373 13.7682 13.7683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4542 PWs) bands (ev): -33.2597 -33.2597 -33.2595 -33.2595 -14.7387 -14.7387 -14.7314 -14.7314 -13.5252 -13.5252 -13.5158 -13.5158 -13.0057 -13.0057 -13.0035 -13.0035 -9.7823 -9.7823 -9.5862 -9.5862 -8.8574 -8.8574 -8.6482 -8.6482 2.5836 2.5836 3.0833 3.0833 3.1745 3.1745 3.8449 3.8449 3.8731 3.8731 4.2508 4.2508 4.3343 4.3343 4.3775 4.3775 4.5108 4.5108 4.8006 4.8006 4.9850 4.9850 5.0908 5.0908 6.4583 6.4583 6.4844 6.4844 6.9273 6.9273 6.9444 6.9444 7.1888 7.1888 7.3196 7.3196 7.4504 7.4504 7.5918 7.5918 7.6273 7.6273 7.7384 7.7384 10.6213 10.6213 11.5306 11.5306 12.0479 12.0479 12.3039 12.3039 12.8294 12.8294 12.8500 12.8500 13.2680 13.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1034 ( 4539 PWs) bands (ev): -33.2597 -33.2597 -33.2595 -33.2595 -14.7373 -14.7373 -14.7328 -14.7328 -13.5244 -13.5244 -13.5166 -13.5166 -13.0052 -13.0052 -13.0039 -13.0039 -9.7414 -9.7414 -9.6432 -9.6432 -8.7970 -8.7970 -8.6927 -8.6927 2.6554 2.6554 2.8516 2.8516 3.4341 3.4341 3.7078 3.7078 3.9369 3.9369 4.0956 4.0956 4.3461 4.3461 4.3696 4.3696 4.6841 4.6841 4.8429 4.8429 4.9504 4.9504 5.0402 5.0402 6.4622 6.4622 6.4786 6.4786 6.9267 6.9267 6.9429 6.9429 7.2279 7.2279 7.3200 7.3200 7.4238 7.4238 7.5124 7.5124 7.6927 7.6927 7.7315 7.7315 10.7652 10.7652 11.1573 11.1573 12.2227 12.2227 12.2927 12.2927 12.8264 12.8264 13.0587 13.0587 13.3738 13.3738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4537 PWs) bands (ev): -33.2567 -33.2567 -33.2565 -33.2565 -14.6923 -14.6923 -14.6867 -14.6867 -13.5736 -13.5736 -13.5607 -13.5607 -13.1083 -13.1083 -13.1049 -13.1049 -9.4587 -9.4587 -9.2608 -9.2608 -9.0991 -9.0991 -8.8976 -8.8976 2.8706 2.8706 2.9507 2.9507 3.5672 3.5672 3.8173 3.8173 3.9335 3.9335 3.9852 3.9852 4.3627 4.3627 4.3943 4.3943 4.4395 4.4395 4.4986 4.4986 4.7695 4.7695 5.2726 5.2726 6.6052 6.6052 6.6343 6.6343 6.8490 6.8490 6.8842 6.8842 7.2239 7.2239 7.2850 7.2850 7.3901 7.3901 7.5972 7.5972 7.6722 7.6722 7.7288 7.7288 10.8568 10.8568 11.8785 11.8785 12.2438 12.2438 12.3667 12.3667 12.5301 12.5301 12.7551 12.7551 13.3468 13.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1034 ( 4539 PWs) bands (ev): -33.2567 -33.2567 -33.2565 -33.2565 -14.6921 -14.6921 -14.6869 -14.6869 -13.5735 -13.5735 -13.5608 -13.5608 -13.1083 -13.1083 -13.1049 -13.1049 -9.4323 -9.4323 -9.3242 -9.3242 -9.0340 -9.0340 -8.9257 -8.9257 2.8825 2.8825 2.9299 2.9299 3.6411 3.6411 3.8163 3.8163 3.8946 3.8946 3.9909 3.9909 4.2237 4.2237 4.2516 4.2516 4.5607 4.5607 4.5920 4.5920 4.9184 4.9184 5.1603 5.1603 6.6051 6.6051 6.6338 6.6338 6.8460 6.8460 6.8794 6.8794 7.2227 7.2227 7.3158 7.3158 7.3857 7.3857 7.5546 7.5546 7.7005 7.7005 7.7228 7.7228 11.0031 11.0031 11.4209 11.4209 12.3366 12.3366 12.4939 12.4939 12.6468 12.6468 12.7131 12.7131 13.5421 13.5421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1034 ( 4554 PWs) bands (ev): -33.3213 -33.3213 -33.3211 -33.3211 -14.4363 -14.4363 -14.4333 -14.4333 -13.2252 -13.2252 -13.2209 -13.2209 -12.8131 -12.8131 -12.8119 -12.8119 -9.8353 -9.8353 -9.7425 -9.7425 -9.1057 -9.1057 -9.0051 -9.0051 2.1879 2.1879 2.5370 2.5370 3.5035 3.5035 3.5397 3.5397 3.6944 3.6944 3.8416 3.8416 4.3381 4.3381 4.6740 4.6740 4.8637 4.8637 5.0471 5.0471 5.0653 5.0653 5.4211 5.4211 5.8716 5.8716 5.9446 5.9446 6.5922 6.5922 6.5967 6.5967 6.8331 6.8331 6.8342 6.8342 7.2172 7.2172 7.3263 7.3263 7.4589 7.4589 7.5843 7.5843 10.8946 10.8946 11.2405 11.2405 12.3308 12.3308 12.4086 12.4086 12.7128 12.7128 12.8611 12.8611 12.8865 12.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1034 ( 4531 PWs) bands (ev): -33.2910 -33.2910 -33.2908 -33.2908 -14.5655 -14.5655 -14.5636 -14.5636 -13.4122 -13.4122 -13.4099 -13.4099 -12.9177 -12.9177 -12.9163 -12.9163 -9.6385 -9.6385 -9.5465 -9.5465 -9.0698 -9.0698 -8.9747 -8.9747 2.4449 2.4449 2.6347 2.6347 3.5164 3.5164 3.7438 3.7438 3.9266 3.9266 4.0885 4.0885 4.1052 4.1052 4.1696 4.1696 4.8949 4.8949 4.9425 4.9425 5.0551 5.0551 5.2572 5.2572 6.3168 6.3168 6.3692 6.3692 6.7682 6.7682 6.7985 6.7985 6.9449 6.9449 6.9624 6.9624 7.2843 7.2843 7.3531 7.3531 7.3817 7.3817 7.5226 7.5226 10.9802 10.9802 11.0868 11.0868 12.0639 12.0639 12.2197 12.2197 12.9169 12.9169 13.0255 13.0255 13.5130 13.5131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1034 ( 4534 PWs) bands (ev): -33.2665 -33.2665 -33.2663 -33.2663 -14.7408 -14.7408 -14.7369 -14.7369 -13.4903 -13.4903 -13.4867 -13.4867 -12.8979 -12.8979 -12.8972 -12.8972 -9.9012 -9.9012 -9.8040 -9.8040 -8.7271 -8.7271 -8.6224 -8.6224 2.5008 2.5008 2.7283 2.7283 3.3955 3.3955 3.7001 3.7001 4.0477 4.0477 4.1304 4.1304 4.2243 4.2243 4.3073 4.3073 4.8776 4.8776 4.9003 4.9003 4.9283 4.9283 5.2074 5.2074 6.3408 6.3408 6.3736 6.3736 6.9579 6.9579 6.9652 6.9652 7.2113 7.2113 7.3004 7.3004 7.3934 7.3934 7.4988 7.4988 7.5982 7.5982 7.6286 7.6286 10.7110 10.7110 10.9555 10.9555 11.9853 11.9853 12.1325 12.1325 12.9994 12.9994 13.1772 13.1772 13.8662 13.8662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1034 ( 4541 PWs) bands (ev): -33.2720 -33.2720 -33.2718 -33.2718 -14.6580 -14.6580 -14.6545 -14.6545 -13.4803 -13.4803 -13.4735 -13.4735 -13.0048 -13.0048 -13.0028 -13.0028 -9.6225 -9.6225 -9.5254 -9.5254 -8.9640 -8.9640 -8.8636 -8.8636 2.6287 2.6287 2.7653 2.7653 3.5164 3.5164 3.7804 3.7804 3.8530 3.8530 3.9955 3.9955 4.2265 4.2265 4.3342 4.3342 4.7203 4.7203 4.8921 4.8921 5.0276 5.0276 5.0840 5.0840 6.4798 6.4798 6.5022 6.5022 6.8211 6.8211 6.8546 6.8546 7.1676 7.1676 7.1983 7.1983 7.3615 7.3615 7.4430 7.4430 7.4906 7.4906 7.5321 7.5321 10.9861 10.9861 11.0614 11.0614 12.2293 12.2293 12.3325 12.3325 12.6592 12.6592 12.7373 12.7373 13.7682 13.7683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4632 ev ! total energy = -542.94932141 Ry Harris-Foulkes estimate = -542.94932141 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -197.39153211 Ry hartree contribution = 152.56661772 Ry xc contribution = -155.20867722 Ry ewald contribution = -342.91572980 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file YCuO2.save init_run : 1.71s CPU 1.78s WALL ( 1 calls) electrons : 47.00s CPU 47.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.80s CPU 40.40s WALL ( 12 calls) sum_band : 6.02s CPU 6.13s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.14s CPU 1.16s WALL ( 13 calls) mix_rho : 0.03s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 500 calls) cegterg : 38.20s CPU 38.70s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.20s WALL ( 240 calls) addusdens : 0.78s CPU 0.78s WALL ( 12 calls) Called by *egterg: h_psi : 20.47s CPU 20.83s WALL ( 1048 calls) s_psi : 3.31s CPU 3.31s WALL ( 1048 calls) g_psi : 0.04s CPU 0.05s WALL ( 788 calls) cdiaghg : 11.20s CPU 11.26s WALL ( 1028 calls) cegterg:over : 1.50s CPU 1.54s WALL ( 788 calls) cegterg:upda : 1.22s CPU 1.15s WALL ( 788 calls) cegterg:last : 0.40s CPU 0.44s WALL ( 240 calls) cdiaghg:chol : 0.66s CPU 0.65s WALL ( 1028 calls) cdiaghg:inve : 0.43s CPU 0.46s WALL ( 1028 calls) cdiaghg:para : 0.94s CPU 0.82s WALL ( 2056 calls) Called by h_psi: h_psi:vloc : 16.38s CPU 16.68s WALL ( 1048 calls) h_psi:vnl : 4.01s CPU 4.07s WALL ( 1048 calls) add_vuspsi : 2.12s CPU 2.18s WALL ( 1048 calls) General routines calbec : 2.52s CPU 2.57s WALL ( 1288 calls) fft : 0.09s CPU 0.12s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 18.16s CPU 18.35s WALL ( 250776 calls) interpolate : 0.04s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 6.69s CPU 6.79s WALL ( 251263 calls) PWSCF : 52.20s CPU 54.55s WALL This run was terminated on: 17:55:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=