Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:36:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 17 10 3 1423 620 103 Max 18 11 4 1438 647 120 Sum 637 367 121 51519 22815 3963 bravais-lattice index = 14 lattice parameter (alat) = 5.3271 a.u. unit-cell volume = 523.5344 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 5.327138 celldm(2)= 1.000000 celldm(3)= 3.998829 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 3.998829 ) 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 0.250073 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 1.00) Cu 11.00 63.54600 Cu( 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= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0833577), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0833577), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0833577), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0833577), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0833577), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0833577), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0833577), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0833577), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0833577), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0833577), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0833577), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0833577), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0833577), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0833577), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0833577), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0833577), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0833577), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0833577), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0833577), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 51519 G-vectors FFT dimensions: ( 32, 32, 125) Smooth grid: 22815 G-vectors FFT dimensions: ( 24, 24, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 178, 62) NL pseudopotentials 0.26 Mb ( 89, 192) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1427) G-vector shells 0.01 Mb ( 659) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 178, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.36 Mb ( 192, 2, 62) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 51.99501, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 35.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 7.0 secs total energy = -384.74844138 Ry Harris-Foulkes estimate = -386.07591599 Ry estimated scf accuracy < 1.75951354 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 3.7 total cpu time spent up to now is 12.0 secs total energy = -385.06609964 Ry Harris-Foulkes estimate = -386.59461837 Ry estimated scf accuracy < 3.41104764 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 3.2 total cpu time spent up to now is 15.6 secs total energy = -385.70949587 Ry Harris-Foulkes estimate = -385.84882763 Ry estimated scf accuracy < 0.41855395 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-04, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -385.79679723 Ry Harris-Foulkes estimate = -385.80265141 Ry estimated scf accuracy < 0.01444359 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 4.8 total cpu time spent up to now is 24.4 secs total energy = -385.80360349 Ry Harris-Foulkes estimate = -385.80483789 Ry estimated scf accuracy < 0.00461830 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 1.2 total cpu time spent up to now is 26.9 secs total energy = -385.80366511 Ry Harris-Foulkes estimate = -385.80398949 Ry estimated scf accuracy < 0.00076001 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 3.9 total cpu time spent up to now is 31.0 secs total energy = -385.80383786 Ry Harris-Foulkes estimate = -385.80384587 Ry estimated scf accuracy < 0.00002435 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.2 total cpu time spent up to now is 33.9 secs total energy = -385.80383628 Ry Harris-Foulkes estimate = -385.80384059 Ry estimated scf accuracy < 0.00000783 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 37.9 secs total energy = -385.80383919 Ry Harris-Foulkes estimate = -385.80383988 Ry estimated scf accuracy < 0.00000153 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 40.6 secs total energy = -385.80383933 Ry Harris-Foulkes estimate = -385.80383940 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 44.8 secs total energy = -385.80383940 Ry Harris-Foulkes estimate = -385.80383942 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 3.2 total cpu time spent up to now is 48.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2825 PWs) bands (ev): -11.6568 -11.6568 -11.5651 -11.5651 -9.5772 -9.5772 -9.4009 -9.4009 1.2503 1.2503 2.5086 2.5086 3.8752 3.8752 5.6185 5.6185 5.7719 5.7719 5.7973 5.7973 5.8533 5.8533 5.8739 5.8739 6.0658 6.0658 6.0889 6.0889 6.4853 6.4853 6.5258 6.5258 7.0009 7.0009 7.0287 7.0287 7.6224 7.6224 7.6288 7.6288 7.8557 7.8557 7.8562 7.8562 8.4270 8.4270 8.5479 8.5479 8.6712 8.6712 8.7769 8.7769 11.5256 11.5256 13.0819 13.0819 14.4814 14.4814 16.0265 16.0265 17.1830 17.1830 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 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 0.0834 ( 2836 PWs) bands (ev): -11.6350 -11.6350 -11.5892 -11.5892 -9.5322 -9.5322 -9.4442 -9.4442 1.4666 1.4666 2.0354 2.0354 4.4569 4.4569 5.2706 5.2706 5.8053 5.8053 5.8475 5.8475 5.8514 5.8514 5.8769 5.8769 5.9591 5.9591 5.9809 5.9809 6.6438 6.6438 6.6800 6.6800 6.8870 6.8870 6.9180 6.9180 7.6247 7.6247 7.6277 7.6277 7.8557 7.8557 7.8559 7.8559 8.4969 8.4969 8.6122 8.6122 8.6176 8.6176 8.7257 8.7257 11.8376 11.8376 12.5545 12.5545 15.0351 15.0351 15.7642 15.7642 17.1157 17.1158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2824 PWs) bands (ev): -11.5021 -11.5021 -11.4100 -11.4100 -9.5109 -9.5109 -9.3387 -9.3387 1.4020 1.4020 2.6173 2.6173 3.7530 3.7530 4.8500 4.8500 5.4870 5.4870 5.6493 5.6493 5.7034 5.7034 5.9273 5.9273 5.9661 5.9661 6.1460 6.1460 6.3494 6.3494 6.4514 6.4514 6.7463 6.7463 6.9531 6.9531 7.6263 7.6263 7.6276 7.6276 7.8956 7.8956 7.8982 7.8982 8.3588 8.3588 8.4817 8.4817 8.5973 8.5973 8.7331 8.7331 11.7296 11.7296 12.9837 12.9837 15.1593 15.1593 16.5234 16.5234 17.5813 17.5816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0834 ( 2841 PWs) bands (ev): -11.4803 -11.4803 -11.4343 -11.4343 -9.4669 -9.4669 -9.3809 -9.3809 1.6101 1.6101 2.1571 2.1571 4.2203 4.2203 4.7073 4.7073 5.5584 5.5584 5.6985 5.6985 5.7293 5.7293 5.8214 5.8214 5.8473 5.8473 6.1093 6.1093 6.3993 6.3993 6.5985 6.5985 6.6545 6.6545 6.8394 6.8394 7.6267 7.6267 7.6275 7.6275 7.8960 7.8960 7.8973 7.8973 8.4169 8.4169 8.5171 8.5171 8.5732 8.5732 8.6787 8.6787 12.0116 12.0116 12.6159 12.6159 15.5585 15.5585 16.2220 16.2220 17.6104 17.6106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2834 PWs) bands (ev): -11.0716 -11.0716 -10.9778 -10.9778 -9.3528 -9.3528 -9.1920 -9.1920 1.7674 1.7674 2.8312 2.8312 3.1555 3.1555 3.5721 3.5721 4.6994 4.6994 4.9546 4.9546 5.3415 5.3415 5.3478 5.3478 5.5904 5.5904 6.2929 6.2929 6.4402 6.4402 6.6280 6.6280 6.7845 6.7845 6.8051 6.8051 7.6374 7.6374 7.6620 7.6620 8.0849 8.0849 8.0910 8.0910 8.1733 8.1733 8.3589 8.3589 8.4468 8.4468 8.6850 8.6850 12.0937 12.0937 12.7070 12.7070 16.5782 16.5782 17.5697 17.5697 18.1891 18.1891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0834 ( 2842 PWs) bands (ev): -11.0496 -11.0496 -11.0028 -11.0028 -9.3113 -9.3113 -9.2310 -9.2310 1.9452 1.9452 2.4065 2.4065 3.4001 3.4001 3.5397 3.5397 4.7567 4.7567 4.8678 4.8678 5.3890 5.3890 5.5072 5.5072 5.6353 5.6353 6.1516 6.1516 6.4276 6.4276 6.6595 6.6595 6.6978 6.6978 6.7941 6.7941 7.6513 7.6513 7.6620 7.6620 8.0875 8.0875 8.0906 8.0906 8.2138 8.2138 8.3232 8.3232 8.4951 8.4951 8.6244 8.6244 12.2540 12.2540 12.5588 12.5588 16.7774 16.7774 17.2362 17.2362 18.4675 18.4675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2854 PWs) bands (ev): -10.4752 -10.4752 -10.3772 -10.3772 -9.2208 -9.2208 -9.0755 -9.0755 1.9650 1.9650 2.2559 2.2559 2.2687 2.2687 2.7905 2.7905 4.0762 4.0762 4.5239 4.5239 4.9892 4.9892 5.0296 5.0296 5.2566 5.2566 6.1106 6.1106 6.2207 6.2207 6.5877 6.5877 6.8847 6.8847 6.9141 6.9141 7.9030 7.9030 8.1028 8.1028 8.2337 8.2337 8.2913 8.2913 8.3461 8.3461 8.4247 8.4247 8.4745 8.4745 8.6435 8.6435 12.1393 12.1393 12.5918 12.5918 17.5335 17.5335 17.7107 17.7107 18.1153 18.1153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0834 ( 2857 PWs) bands (ev): -10.4526 -10.4526 -10.4038 -10.4038 -9.1825 -9.1825 -9.1101 -9.1101 2.0197 2.0197 2.1332 2.1332 2.4398 2.4398 2.6714 2.6714 4.1143 4.1143 4.2817 4.2817 5.0746 5.0746 5.1844 5.1844 5.4297 5.4297 5.9836 5.9836 6.2373 6.2373 6.4704 6.4704 6.8977 6.8977 6.9159 6.9159 7.9246 7.9246 8.0361 8.0361 8.2886 8.2886 8.3230 8.3230 8.3608 8.3608 8.4376 8.4376 8.4729 8.4729 8.5834 8.5834 12.2554 12.2554 12.4813 12.4813 17.5596 17.5596 17.6650 17.6650 18.2508 18.2509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2860 PWs) bands (ev): -9.9372 -9.9372 -9.8323 -9.8323 -9.2426 -9.2426 -9.1117 -9.1117 1.4324 1.4324 1.5192 1.5192 2.0178 2.0178 2.3748 2.3748 4.1652 4.1652 4.6154 4.6154 4.8400 4.8400 4.8909 4.8909 5.0587 5.0587 5.7902 5.7902 5.9898 5.9898 6.4576 6.4576 6.8438 6.8438 6.8448 6.8448 7.8192 7.8192 8.0364 8.0364 8.2870 8.2870 8.5129 8.5129 8.5585 8.5585 8.6253 8.6253 9.1414 9.1414 9.4496 9.4496 11.9453 11.9453 12.5904 12.5904 16.0386 16.0386 16.9145 16.9145 17.7504 17.7504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0834 ( 2875 PWs) bands (ev): -9.9143 -9.9143 -9.8624 -9.8624 -9.2061 -9.2061 -9.1412 -9.1412 1.4423 1.4423 1.4817 1.4817 2.1286 2.1286 2.3050 2.3050 4.1772 4.1772 4.3283 4.3283 4.8854 4.8854 4.9910 4.9910 5.3019 5.3019 5.6821 5.6821 6.1119 6.1119 6.3417 6.3417 6.8458 6.8458 6.8471 6.8471 7.8132 7.8132 7.9294 7.9294 8.3628 8.3628 8.4831 8.4831 8.5615 8.5615 8.5879 8.5879 9.2479 9.2479 9.3975 9.3975 12.1135 12.1135 12.4357 12.4357 16.1996 16.1996 16.6201 16.6201 17.8183 17.8183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2838 PWs) bands (ev): -11.2092 -11.2092 -11.1161 -11.1161 -9.3981 -9.3981 -9.2337 -9.2337 1.6631 1.6631 2.7865 2.7865 3.4150 3.4150 4.0219 4.0219 4.8599 4.8599 4.9233 4.9233 5.4150 5.4150 5.6936 5.6936 5.8225 5.8225 6.2286 6.2286 6.4302 6.4302 6.4653 6.4653 6.7687 6.7687 6.7916 6.7916 7.5704 7.5704 7.5857 7.5857 8.0441 8.0441 8.0550 8.0550 8.2486 8.2486 8.3558 8.3558 8.5252 8.5252 8.6713 8.6713 12.0100 12.0100 12.7987 12.7987 16.2217 16.2217 17.3395 17.3395 18.1926 18.1926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0834 ( 2829 PWs) bands (ev): -11.1872 -11.1872 -11.1408 -11.1408 -9.3558 -9.3558 -9.2737 -9.2737 1.8528 1.8528 2.3496 2.3496 3.7259 3.7259 3.9613 3.9613 4.8692 4.8692 4.8979 4.8979 5.5933 5.5933 5.7382 5.7382 5.7622 5.7622 6.1742 6.1742 6.3684 6.3684 6.4863 6.4863 6.7170 6.7170 6.7616 6.7616 7.5728 7.5728 7.5799 7.5799 8.0492 8.0492 8.0542 8.0542 8.2912 8.2912 8.3711 8.3711 8.5210 8.5210 8.6162 8.6162 12.2104 12.2104 12.6009 12.6009 16.4673 16.4673 16.9989 16.9989 18.3915 18.3915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2848 PWs) bands (ev): -10.6926 -10.6926 -10.5965 -10.5965 -9.2500 -9.2500 -9.0989 -9.0989 1.9848 1.9848 2.7155 2.7155 2.7660 2.7660 3.0371 3.0371 3.9935 3.9935 4.2293 4.2293 5.1616 5.1616 5.2647 5.2647 5.4350 5.4350 5.9338 5.9338 6.2983 6.2983 6.4023 6.4023 7.0746 7.0746 7.1068 7.1068 7.6291 7.6291 7.6757 7.6757 8.0549 8.0549 8.1775 8.1775 8.3828 8.3828 8.4285 8.4285 8.4850 8.4850 8.6049 8.6049 12.3365 12.3365 12.5485 12.5485 17.6462 17.6462 18.3875 18.3875 18.4995 18.4995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0834 ( 2848 PWs) bands (ev): -10.6702 -10.6702 -10.6223 -10.6223 -9.2106 -9.2106 -9.1352 -9.1352 2.1171 2.1171 2.4340 2.4340 2.9186 2.9186 3.0080 3.0080 4.0221 4.0221 4.1259 4.1259 5.2196 5.2196 5.3375 5.3375 5.5814 5.5814 5.9897 5.9897 6.1783 6.1783 6.2454 6.2454 7.1003 7.1003 7.1126 7.1126 7.6480 7.6480 7.6718 7.6718 8.0804 8.0804 8.1657 8.1657 8.4007 8.4007 8.4457 8.4457 8.4762 8.4762 8.5490 8.5490 12.3987 12.3987 12.5045 12.5045 17.7382 17.7382 18.0133 18.0133 18.9485 18.9485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2869 PWs) bands (ev): -10.1072 -10.1072 -10.0051 -10.0051 -9.1993 -9.1993 -9.0634 -9.0634 1.7889 1.7889 1.9254 1.9254 2.1697 2.1697 2.5961 2.5961 3.8104 3.8104 4.2429 4.2429 4.7030 4.7030 4.9532 4.9532 5.1487 5.1487 5.7218 5.7218 6.0773 6.0773 6.1310 6.1310 7.0456 7.0456 7.1020 7.1020 7.8772 7.8772 8.0651 8.0651 8.1547 8.1547 8.2204 8.2204 8.3300 8.3300 8.5492 8.5492 8.9165 8.9165 9.2010 9.2010 12.2214 12.2214 12.8237 12.8237 16.9860 16.9860 17.7383 17.7383 18.3939 18.3939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0834 ( 2854 PWs) bands (ev): -10.0842 -10.0842 -10.0335 -10.0335 -9.1625 -9.1625 -9.0949 -9.0949 1.8048 1.8048 1.8625 1.8625 2.3081 2.3081 2.5125 2.5125 3.8653 3.8653 4.0602 4.0602 4.7447 4.7447 4.8687 4.8687 5.4359 5.4359 5.7467 5.7467 5.9803 5.9803 6.0989 6.0989 7.0589 7.0589 7.0863 7.0863 7.8833 7.8833 7.9822 7.9822 8.1931 8.1931 8.2200 8.2200 8.3651 8.3651 8.4840 8.4840 9.0070 9.0070 9.1455 9.1455 12.3756 12.3756 12.6757 12.6757 17.1429 17.1429 17.5059 17.5059 18.4805 18.4805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2856 PWs) bands (ev): -9.7738 -9.7738 -9.6662 -9.6662 -9.2657 -9.2657 -9.1390 -9.1390 1.4680 1.4680 1.5452 1.5452 2.0737 2.0737 2.4074 2.4074 4.0254 4.0254 4.2624 4.2624 4.3389 4.3389 4.9831 4.9831 5.0658 5.0658 5.7435 5.7435 5.8328 5.8328 5.9940 5.9940 6.9939 6.9939 7.0570 7.0570 7.8324 7.8324 8.0377 8.0377 8.2367 8.2367 8.3939 8.3939 8.4193 8.4193 8.5433 8.5433 9.4296 9.4296 9.5253 9.5253 12.4789 12.4789 12.7888 12.7888 16.0484 16.0484 16.5394 16.5394 18.3122 18.3122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0834 ( 2850 PWs) bands (ev): -9.7512 -9.7512 -9.6985 -9.6985 -9.2286 -9.2286 -9.1664 -9.1664 1.4763 1.4763 1.5117 1.5117 2.1761 2.1761 2.3413 2.3413 4.0338 4.0338 4.1312 4.1312 4.4795 4.4795 4.7075 4.7075 5.3751 5.3751 5.6752 5.6752 5.8750 5.8750 6.0166 6.0166 7.0057 7.0057 7.0363 7.0363 7.8296 7.8296 7.9316 7.9316 8.2868 8.2868 8.3782 8.3782 8.4333 8.4333 8.4875 8.4875 9.4851 9.4851 9.5326 9.5326 12.5646 12.5646 12.7205 12.7205 16.1315 16.1315 16.3723 16.3723 18.3571 18.3572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2854 PWs) bands (ev): -10.1766 -10.1766 -10.0757 -10.0757 -9.1807 -9.1807 -9.0427 -9.0427 2.0502 2.0502 2.4155 2.4155 2.4310 2.4310 2.6495 2.6495 3.3164 3.3164 3.7334 3.7334 4.9669 4.9669 5.1405 5.1405 5.2250 5.2250 5.2354 5.2354 5.6429 5.6429 6.2738 6.2738 7.4234 7.4234 7.4512 7.4512 7.6276 7.6276 7.7331 7.7331 7.9981 7.9981 8.0371 8.0371 8.3510 8.3510 8.4642 8.4642 8.9033 8.9033 9.1452 9.1452 12.5487 12.5487 12.8549 12.8549 18.4430 18.4430 18.6906 18.6906 19.0095 19.0097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0834 ( 2856 PWs) bands (ev): -10.1537 -10.1537 -10.1036 -10.1036 -9.1436 -9.1436 -9.0749 -9.0749 2.1074 2.1074 2.2504 2.2504 2.5703 2.5703 2.6415 2.6415 3.3828 3.3828 3.5871 3.5871 4.9544 4.9544 5.0614 5.0614 5.2755 5.2755 5.3303 5.3303 5.7892 5.7892 6.1331 6.1331 7.4273 7.4273 7.4481 7.4481 7.6681 7.6681 7.7198 7.7198 8.0100 8.0100 8.0378 8.0378 8.3249 8.3249 8.4018 8.4018 8.9816 8.9816 9.0986 9.0986 12.6331 12.6331 12.7860 12.7860 18.4880 18.4880 18.6040 18.6040 19.0350 19.0350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2849 PWs) bands (ev): -9.7085 -9.7085 -9.6002 -9.6002 -9.2413 -9.2413 -9.1157 -9.1157 1.8806 1.8806 1.9732 1.9732 2.2925 2.2925 2.6227 2.6227 3.1430 3.1430 3.3969 3.3969 4.5347 4.5347 4.6814 4.6814 5.0436 5.0436 5.3155 5.3155 5.4860 5.4860 6.0014 6.0014 7.3654 7.3654 7.4118 7.4118 7.8697 7.8697 7.9811 7.9811 8.0404 8.0404 8.0737 8.0737 8.2513 8.2513 8.3958 8.3958 9.3447 9.3447 9.5267 9.5267 13.2428 13.2428 13.5763 13.5763 16.5449 16.5449 16.6516 16.6516 19.1186 19.1186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0834 ( 2844 PWs) bands (ev): -9.6861 -9.6861 -9.6332 -9.6332 -9.2039 -9.2039 -9.1424 -9.1424 1.8898 1.8898 1.9309 1.9309 2.3895 2.3895 2.5476 2.5476 3.2193 3.2193 3.3476 3.3476 4.5406 4.5406 4.6329 4.6329 5.0058 5.0058 5.1492 5.1492 5.7781 5.7781 5.9971 5.9971 7.3752 7.3752 7.3994 7.3994 7.9011 7.9011 7.9474 7.9474 8.0395 8.0395 8.0554 8.0554 8.2304 8.2304 8.3232 8.3232 9.4180 9.4180 9.5067 9.5067 13.3319 13.3319 13.4989 13.4989 16.5769 16.5769 16.6300 16.6300 19.1334 19.1334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2856 PWs) bands (ev): -9.4031 -9.4031 -9.4015 -9.4015 -9.2869 -9.2869 -9.2852 -9.2852 2.2369 2.2369 2.3026 2.3026 2.4267 2.4267 2.4292 2.4292 2.7794 2.7794 2.7863 2.7863 4.2513 4.2513 4.4445 4.4445 4.9910 4.9910 5.0011 5.0011 5.7550 5.7550 5.7706 5.7706 7.6169 7.6169 7.6206 7.6206 7.8469 7.8469 7.8476 7.8476 7.8809 7.8809 8.1219 8.1219 8.2460 8.2460 8.2607 8.2607 9.4957 9.4957 9.4962 9.4962 14.7484 14.7484 15.1018 15.1018 15.1527 15.1527 15.2183 15.2183 18.5355 18.5355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0834 ( 2820 PWs) bands (ev): -9.4031 -9.4031 -9.4014 -9.4014 -9.2869 -9.2869 -9.2852 -9.2852 2.2526 2.2526 2.2854 2.2854 2.3990 2.3990 2.4020 2.4020 2.8259 2.8259 2.8319 2.8319 4.2989 4.2989 4.3954 4.3954 4.8809 4.8809 4.8954 4.8954 5.8849 5.8849 5.8923 5.8923 7.6018 7.6018 7.6425 7.6425 7.8197 7.8197 7.8609 7.8609 7.9810 7.9810 8.0408 8.0408 8.1640 8.1640 8.1983 8.1983 9.5243 9.5243 9.5268 9.5268 14.8612 14.8612 15.0992 15.0992 15.1098 15.1098 15.1611 15.1611 18.5321 18.5322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0834 ( 2841 PWs) bands (ev): -11.4803 -11.4803 -11.4343 -11.4343 -9.4669 -9.4669 -9.3809 -9.3809 1.6101 1.6101 2.1571 2.1571 4.2203 4.2203 4.7073 4.7073 5.5584 5.5584 5.6985 5.6985 5.7293 5.7293 5.8214 5.8214 5.8473 5.8473 6.1093 6.1093 6.3993 6.3993 6.5985 6.5985 6.6545 6.6545 6.8394 6.8394 7.6267 7.6267 7.6275 7.6275 7.8960 7.8960 7.8973 7.8973 8.4169 8.4169 8.5171 8.5171 8.5732 8.5732 8.6787 8.6787 12.0116 12.0116 12.6159 12.6159 15.5585 15.5585 16.2220 16.2220 17.6105 17.6107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0834 ( 2842 PWs) bands (ev): -11.0496 -11.0496 -11.0028 -11.0028 -9.3113 -9.3113 -9.2310 -9.2310 1.9452 1.9452 2.4065 2.4065 3.4001 3.4001 3.5397 3.5397 4.7567 4.7567 4.8678 4.8678 5.3890 5.3890 5.5072 5.5072 5.6353 5.6353 6.1516 6.1516 6.4276 6.4276 6.6595 6.6595 6.6978 6.6978 6.7941 6.7941 7.6513 7.6513 7.6620 7.6620 8.0875 8.0875 8.0906 8.0906 8.2138 8.2138 8.3232 8.3232 8.4951 8.4951 8.6244 8.6244 12.2540 12.2540 12.5588 12.5588 16.7774 16.7774 17.2362 17.2362 18.4675 18.4675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0834 ( 2857 PWs) bands (ev): -10.4526 -10.4526 -10.4038 -10.4038 -9.1825 -9.1825 -9.1101 -9.1101 2.0197 2.0197 2.1332 2.1332 2.4398 2.4398 2.6714 2.6714 4.1143 4.1143 4.2817 4.2817 5.0746 5.0746 5.1844 5.1844 5.4297 5.4297 5.9836 5.9836 6.2373 6.2373 6.4704 6.4704 6.8977 6.8977 6.9159 6.9159 7.9246 7.9246 8.0361 8.0361 8.2886 8.2886 8.3230 8.3230 8.3608 8.3608 8.4376 8.4376 8.4729 8.4729 8.5834 8.5834 12.2554 12.2554 12.4813 12.4813 17.5596 17.5596 17.6650 17.6650 18.2507 18.2507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0834 ( 2875 PWs) bands (ev): -9.9143 -9.9143 -9.8624 -9.8624 -9.2061 -9.2061 -9.1412 -9.1412 1.4423 1.4423 1.4818 1.4818 2.1286 2.1286 2.3050 2.3050 4.1772 4.1772 4.3283 4.3283 4.8854 4.8854 4.9910 4.9910 5.3019 5.3019 5.6821 5.6821 6.1119 6.1119 6.3417 6.3417 6.8458 6.8458 6.8471 6.8471 7.8132 7.8132 7.9294 7.9294 8.3628 8.3628 8.4831 8.4831 8.5615 8.5615 8.5879 8.5879 9.2479 9.2479 9.3975 9.3975 12.1135 12.1135 12.4357 12.4357 16.1996 16.1996 16.6201 16.6201 17.8183 17.8183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0834 ( 2848 PWs) bands (ev): -10.6702 -10.6702 -10.6223 -10.6223 -9.2106 -9.2106 -9.1352 -9.1352 2.1171 2.1171 2.4340 2.4340 2.9186 2.9186 3.0080 3.0080 4.0221 4.0221 4.1259 4.1259 5.2196 5.2196 5.3375 5.3375 5.5814 5.5814 5.9897 5.9897 6.1783 6.1783 6.2454 6.2454 7.1003 7.1003 7.1125 7.1125 7.6480 7.6480 7.6718 7.6718 8.0804 8.0804 8.1657 8.1657 8.4007 8.4007 8.4457 8.4457 8.4762 8.4762 8.5490 8.5490 12.3987 12.3987 12.5045 12.5045 17.7382 17.7382 18.0133 18.0133 18.9485 18.9485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.0834 ( 2854 PWs) bands (ev): -10.0842 -10.0842 -10.0335 -10.0335 -9.1625 -9.1625 -9.0949 -9.0949 1.8048 1.8048 1.8626 1.8626 2.3081 2.3081 2.5125 2.5125 3.8653 3.8653 4.0602 4.0602 4.7447 4.7447 4.8687 4.8687 5.4359 5.4359 5.7467 5.7467 5.9803 5.9803 6.0989 6.0989 7.0589 7.0589 7.0863 7.0863 7.8833 7.8833 7.9822 7.9822 8.1931 8.1931 8.2200 8.2200 8.3651 8.3651 8.4840 8.4840 9.0070 9.0070 9.1455 9.1455 12.3756 12.3756 12.6757 12.6757 17.1429 17.1429 17.5059 17.5059 18.4805 18.4805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0834 ( 2844 PWs) bands (ev): -9.6861 -9.6861 -9.6332 -9.6332 -9.2039 -9.2039 -9.1424 -9.1424 1.8898 1.8898 1.9309 1.9309 2.3895 2.3895 2.5476 2.5476 3.2193 3.2193 3.3476 3.3476 4.5406 4.5406 4.6329 4.6329 5.0058 5.0058 5.1492 5.1492 5.7781 5.7781 5.9971 5.9971 7.3752 7.3752 7.3994 7.3994 7.9011 7.9011 7.9474 7.9474 8.0395 8.0395 8.0554 8.0554 8.2304 8.2304 8.3232 8.3232 9.4180 9.4180 9.5067 9.5067 13.3319 13.3319 13.4989 13.4989 16.5769 16.5769 16.6300 16.6300 19.1334 19.1334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4856 ev ! total energy = -385.80383941 Ry Harris-Foulkes estimate = -385.80383941 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.82753859 Ry hartree contribution = 109.95474868 Ry xc contribution = -125.17452161 Ry ewald contribution = -258.75652788 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file AlCuO2.save init_run : 1.39s CPU 1.48s WALL ( 1 calls) electrons : 43.98s CPU 44.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 1.17s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.04s CPU 37.78s WALL ( 12 calls) sum_band : 5.96s CPU 6.03s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.92s CPU 0.94s WALL ( 13 calls) mix_rho : 0.03s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 775 calls) cegterg : 35.53s CPU 36.10s WALL ( 372 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.77s WALL ( 372 calls) addusdens : 0.50s CPU 0.50s WALL ( 12 calls) Called by *egterg: h_psi : 18.58s CPU 19.06s WALL ( 1537 calls) s_psi : 3.66s CPU 3.60s WALL ( 1537 calls) g_psi : 0.03s CPU 0.04s WALL ( 1134 calls) cdiaghg : 10.90s CPU 10.95s WALL ( 1506 calls) cegterg:over : 1.18s CPU 1.19s WALL ( 1134 calls) cegterg:upda : 0.84s CPU 0.85s WALL ( 1134 calls) cegterg:last : 0.30s CPU 0.32s WALL ( 372 calls) cdiaghg:chol : 0.72s CPU 0.63s WALL ( 1506 calls) cdiaghg:inve : 0.36s CPU 0.41s WALL ( 1506 calls) cdiaghg:para : 0.62s CPU 0.69s WALL ( 3012 calls) Called by h_psi: h_psi:vloc : 14.24s CPU 14.57s WALL ( 1537 calls) h_psi:vnl : 4.28s CPU 4.43s WALL ( 1537 calls) add_vuspsi : 2.34s CPU 2.34s WALL ( 1537 calls) General routines calbec : 2.54s CPU 2.75s WALL ( 1909 calls) fft : 0.08s CPU 0.09s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 15.76s CPU 16.22s WALL ( 301908 calls) interpolate : 0.04s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 7.58s CPU 7.80s WALL ( 302395 calls) PWSCF : 48.67s CPU 50.74s WALL This run was terminated on: 18:37: 4 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=