Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:35 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 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 29 17 5 1271 550 87 Max 30 18 6 1280 576 93 Sum 1069 637 187 45939 20269 3273 bravais-lattice index = 14 lattice parameter (alat) = 6.9693 a.u. unit-cell volume = 467.3179 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 6.969309 celldm(2)= 1.000000 celldm(3)= 1.594089 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 1.594089 ) 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 0.627318 ) 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 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) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1568294), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3136588), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1568294), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3136588), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1568294), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3136588), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1568294), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3136588), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1568294), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3136588), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1568294), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3136588), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1568294), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3136588), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1568294), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3136588), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1568294), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1568294), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1568294), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1568294), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 45939 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 20269 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 142, 48) NL pseudopotentials 0.12 Mb ( 71, 110) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1280) G-vector shells 0.00 Mb ( 646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 142, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 110, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.99186, renormalised to 40.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 21.3 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 5.3 secs total energy = -264.15483606 Ry Harris-Foulkes estimate = -265.49234339 Ry estimated scf accuracy < 1.75680673 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 4.3 total cpu time spent up to now is 7.8 secs total energy = -264.21216158 Ry Harris-Foulkes estimate = -266.00245275 Ry estimated scf accuracy < 4.38587460 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 4.2 total cpu time spent up to now is 10.2 secs total energy = -265.07535795 Ry Harris-Foulkes estimate = -265.09257194 Ry estimated scf accuracy < 0.05215069 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 4.0 total cpu time spent up to now is 12.2 secs total energy = -265.08298365 Ry Harris-Foulkes estimate = -265.09060384 Ry estimated scf accuracy < 0.01802426 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 3.9 total cpu time spent up to now is 14.1 secs total energy = -265.08634383 Ry Harris-Foulkes estimate = -265.08643324 Ry estimated scf accuracy < 0.00017480 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-07, avg # of iterations = 5.4 total cpu time spent up to now is 17.2 secs total energy = -265.08695935 Ry Harris-Foulkes estimate = -265.08712062 Ry estimated scf accuracy < 0.00040463 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-07, avg # of iterations = 4.4 total cpu time spent up to now is 19.3 secs total energy = -265.08699123 Ry Harris-Foulkes estimate = -265.08700549 Ry estimated scf accuracy < 0.00002757 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-08, avg # of iterations = 3.9 total cpu time spent up to now is 21.4 secs total energy = -265.08700697 Ry Harris-Foulkes estimate = -265.08700909 Ry estimated scf accuracy < 0.00000677 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 2.1 total cpu time spent up to now is 22.9 secs total energy = -265.08700683 Ry Harris-Foulkes estimate = -265.08700754 Ry estimated scf accuracy < 0.00000151 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 4.0 total cpu time spent up to now is 25.2 secs total energy = -265.08700770 Ry Harris-Foulkes estimate = -265.08700796 Ry estimated scf accuracy < 0.00000091 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 26.5 secs total energy = -265.08700765 Ry Harris-Foulkes estimate = -265.08700774 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-10, avg # of iterations = 4.0 total cpu time spent up to now is 28.6 secs total energy = -265.08700776 Ry Harris-Foulkes estimate = -265.08700777 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 2.5 total cpu time spent up to now is 30.1 secs total energy = -265.08700776 Ry Harris-Foulkes estimate = -265.08700776 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 31.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2563 PWs) bands (ev): -30.3692 -30.3692 -30.2952 -30.2952 -11.6059 -11.6059 -11.1763 -11.1763 -10.3256 -10.3256 -9.8213 -9.8213 -9.7239 -9.7239 -9.7220 -9.7220 -6.8317 -6.8317 -6.6327 -6.6327 -4.9887 -4.9887 6.7119 6.7119 6.7220 6.7220 6.7399 6.7399 6.7827 6.7827 6.8799 6.8799 7.5801 7.5801 9.3695 9.3695 9.4118 9.4118 9.6314 9.6314 13.9726 13.9726 14.6812 14.6812 14.7720 14.7720 14.7806 14.7806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1568 ( 2538 PWs) bands (ev): -30.3593 -30.3593 -30.3052 -30.3052 -11.5492 -11.5492 -11.2241 -11.2241 -10.2824 -10.2824 -9.8343 -9.8343 -9.8101 -9.8101 -9.7351 -9.7351 -6.7558 -6.7558 -6.5458 -6.5458 -5.0810 -5.0810 6.4803 6.4803 6.5059 6.5059 6.5830 6.5830 6.9697 6.9697 6.9925 6.9925 7.9257 7.9257 9.2489 9.2489 9.3929 9.3929 9.4354 9.4354 14.5806 14.5806 14.9703 14.9703 15.0216 15.0216 15.0285 15.0285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3137 ( 2556 PWs) bands (ev): -30.3422 -30.3422 -30.3224 -30.3224 -11.4609 -11.4609 -11.3035 -11.3035 -10.2084 -10.2084 -9.9736 -9.9736 -9.7935 -9.7935 -9.7518 -9.7518 -6.7182 -6.7182 -6.4057 -6.4057 -5.1923 -5.1923 6.3707 6.3707 6.3985 6.3985 6.4059 6.4059 7.0643 7.0643 7.0846 7.0846 8.2867 8.2867 8.7961 8.7961 9.4129 9.4129 9.4617 9.4617 15.0556 15.0556 15.3892 15.3892 15.4191 15.4191 15.6496 15.6497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2559 PWs) bands (ev): -30.3569 -30.3569 -30.2893 -30.2893 -11.6226 -11.6226 -11.2622 -11.2622 -10.4054 -10.4054 -9.9623 -9.9623 -9.9060 -9.9060 -9.7402 -9.7402 -6.5010 -6.5010 -6.3795 -6.3795 -5.0814 -5.0814 6.4310 6.4310 6.7166 6.7166 6.8750 6.8750 6.9797 6.9797 7.0838 7.0838 7.9984 7.9984 8.9376 8.9376 9.2595 9.2595 9.5451 9.5451 14.2158 14.2158 14.9453 14.9453 14.9807 14.9807 15.0665 15.0665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1568 ( 2545 PWs) bands (ev): -30.3479 -30.3479 -30.2984 -30.2984 -11.5843 -11.5843 -11.3023 -11.3023 -10.3666 -10.3666 -9.9998 -9.9998 -9.9098 -9.9098 -9.7713 -9.7713 -6.4467 -6.4467 -6.3018 -6.3018 -5.1657 -5.1657 6.4172 6.4172 6.6744 6.6744 6.7861 6.7861 6.8373 6.8373 7.1412 7.1412 7.9017 7.9017 8.9941 8.9941 9.3579 9.3579 9.5532 9.5532 14.5995 14.5995 15.0744 15.0744 15.2377 15.2377 15.4605 15.4605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3137 ( 2560 PWs) bands (ev): -30.3323 -30.3323 -30.3141 -30.3141 -11.5329 -11.5329 -11.3569 -11.3569 -10.3206 -10.3206 -10.0611 -10.0611 -9.8778 -9.8778 -9.8145 -9.8145 -6.4205 -6.4205 -6.2001 -6.2001 -5.2514 -5.2514 6.4471 6.4471 6.5578 6.5578 6.5799 6.5799 6.8098 6.8098 7.2995 7.2995 7.8551 7.8551 9.1755 9.1755 9.2826 9.2826 9.4423 9.4423 15.0160 15.0160 15.1093 15.1093 15.6259 15.6259 16.0633 16.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2555 PWs) bands (ev): -30.3276 -30.3276 -30.2777 -30.2777 -11.7033 -11.7033 -11.4996 -11.4996 -10.5547 -10.5547 -10.2563 -10.2563 -10.0376 -10.0376 -9.7901 -9.7901 -6.0041 -6.0041 -5.8858 -5.8858 -5.2035 -5.2035 6.2489 6.2489 6.8821 6.8821 7.1769 7.1769 7.2528 7.2528 7.5642 7.5642 8.1383 8.1383 8.5926 8.5926 9.0029 9.0029 9.3704 9.3704 14.2956 14.2956 15.3555 15.3555 15.4221 15.4221 15.6814 15.6814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1568 ( 2547 PWs) bands (ev): -30.3209 -30.3209 -30.2844 -30.2844 -11.7010 -11.7010 -11.5232 -11.5232 -10.5140 -10.5140 -10.2975 -10.2975 -9.9979 -9.9979 -9.8143 -9.8143 -5.9572 -5.9572 -5.8466 -5.8466 -5.2657 -5.2657 6.3800 6.3800 6.7486 6.7486 7.0271 7.0271 7.0637 7.0637 7.4768 7.4768 7.6863 7.6863 9.0874 9.0874 9.2004 9.2004 9.5470 9.5470 14.5143 14.5143 15.2801 15.2801 15.5234 15.5234 16.3248 16.3248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3137 ( 2550 PWs) bands (ev): -30.3095 -30.3095 -30.2958 -30.2958 -11.7039 -11.7039 -11.5479 -11.5479 -10.4989 -10.4989 -10.3043 -10.3043 -9.9032 -9.9032 -9.8804 -9.8804 -5.9723 -5.9723 -5.8634 -5.8634 -5.2241 -5.2241 6.2559 6.2559 6.6691 6.6691 6.9831 6.9831 7.1369 7.1369 7.3385 7.3385 7.8450 7.8450 8.9435 8.9435 9.3449 9.3449 9.4618 9.4618 14.9232 14.9232 15.1875 15.1875 15.9198 15.9198 16.2260 16.2260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2538 PWs) bands (ev): -30.3004 -30.3004 -30.2718 -30.2718 -11.7943 -11.7943 -11.7344 -11.7344 -10.5878 -10.5878 -10.4517 -10.4517 -10.0416 -10.0416 -9.8476 -9.8476 -5.8759 -5.8759 -5.6112 -5.6112 -5.0522 -5.0522 6.3318 6.3318 6.8959 6.8959 7.1966 7.1966 7.3791 7.3791 8.2066 8.2066 8.3070 8.3070 8.5308 8.5308 8.7515 8.7515 9.2772 9.2772 14.2479 14.2479 15.5185 15.5185 15.5954 15.5955 15.7743 15.7743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1568 ( 2539 PWs) bands (ev): -30.2966 -30.2966 -30.2756 -30.2756 -11.8253 -11.8253 -11.7354 -11.7354 -10.5567 -10.5567 -10.4754 -10.4754 -9.9993 -9.9993 -9.8538 -9.8538 -5.8704 -5.8704 -5.6260 -5.6260 -5.0314 -5.0314 6.0650 6.0650 6.9494 6.9494 7.2010 7.2010 7.3451 7.3451 7.7397 7.7397 8.2720 8.2720 8.7497 8.7497 9.1853 9.1853 9.2857 9.2857 14.4712 14.4712 15.3861 15.3861 15.7333 15.7333 16.1476 16.1476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3137 ( 2526 PWs) bands (ev): -30.2902 -30.2902 -30.2820 -30.2820 -11.8500 -11.8500 -11.7471 -11.7471 -10.5564 -10.5564 -10.4643 -10.4643 -9.9171 -9.9171 -9.8893 -9.8893 -5.9378 -5.9378 -5.6248 -5.6248 -4.9624 -4.9624 5.7959 5.7959 6.9430 6.9430 7.3496 7.3496 7.3814 7.3814 7.6413 7.6413 8.3271 8.3271 8.6470 8.6470 9.0787 9.0787 9.4121 9.4121 14.7355 14.7355 15.4181 15.4181 16.0672 16.0672 16.4454 16.4454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2543 PWs) bands (ev): -30.3360 -30.3360 -30.2806 -30.2806 -11.6787 -11.6787 -11.4112 -11.4112 -10.5328 -10.5328 -10.1748 -10.1748 -10.0328 -10.0328 -9.7828 -9.7828 -6.0940 -6.0940 -5.9978 -5.9978 -5.2074 -5.2074 6.3427 6.3427 6.6690 6.6690 7.1506 7.1506 7.2980 7.2980 7.3954 7.3954 8.1592 8.1592 8.5459 8.5459 9.0241 9.0241 9.4834 9.4834 14.2100 14.2100 15.2430 15.2430 15.3369 15.3369 15.6179 15.6179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1568 ( 2550 PWs) bands (ev): -30.3286 -30.3286 -30.2881 -30.2881 -11.6713 -11.6713 -11.4376 -11.4376 -10.5101 -10.5101 -10.1968 -10.1968 -9.9927 -9.9927 -9.8109 -9.8109 -6.0732 -6.0732 -5.9556 -5.9556 -5.2477 -5.2477 6.4258 6.4258 6.6090 6.6090 6.9604 6.9604 7.1010 7.1010 7.5779 7.5779 7.6564 7.6564 9.0507 9.0507 9.1164 9.1164 9.4381 9.4381 14.5349 14.5349 15.2996 15.2996 15.5873 15.5873 15.7274 15.7274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3137 ( 2552 PWs) bands (ev): -30.3159 -30.3159 -30.3009 -30.3009 -11.6601 -11.6601 -11.4676 -11.4676 -10.4863 -10.4863 -10.2196 -10.2196 -9.9078 -9.9078 -9.8841 -9.8841 -6.0592 -6.0592 -5.8994 -5.8994 -5.2953 -5.2953 6.5309 6.5309 6.6035 6.6035 6.8097 6.8097 6.8920 6.8920 7.3168 7.3168 7.7674 7.7674 9.0991 9.0991 9.3806 9.3806 9.4095 9.4095 15.0035 15.0035 15.0798 15.0798 15.8655 15.8655 16.0924 16.0924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2546 PWs) bands (ev): -30.3071 -30.3071 -30.2725 -30.2725 -11.8081 -11.8081 -11.5837 -11.5837 -10.6870 -10.6870 -10.3348 -10.3348 -10.0942 -10.0942 -9.8589 -9.8589 -5.7856 -5.7856 -5.6120 -5.6120 -5.2102 -5.2102 6.4441 6.4441 6.8963 6.8963 7.1277 7.1277 7.4369 7.4369 7.9165 7.9165 8.0877 8.0877 8.5314 8.5314 8.9964 8.9964 9.2123 9.2123 14.0590 14.0590 15.3729 15.3729 15.6248 15.6248 16.0754 16.0754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1568 ( 2529 PWs) bands (ev): -30.3025 -30.3025 -30.2771 -30.2771 -11.8236 -11.8236 -11.5983 -11.5983 -10.6803 -10.6803 -10.3358 -10.3358 -10.0480 -10.0480 -9.8728 -9.8728 -5.7649 -5.7649 -5.6164 -5.6164 -5.2127 -5.2127 6.4019 6.4019 6.7980 6.7980 6.9629 6.9629 7.2450 7.2450 7.6664 7.6664 8.1614 8.1614 8.8562 8.8562 9.2203 9.2203 9.2753 9.2753 14.2755 14.2755 15.4291 15.4291 15.7828 15.7828 16.2347 16.2347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3137 ( 2530 PWs) bands (ev): -30.2946 -30.2946 -30.2850 -30.2850 -11.8398 -11.8398 -11.6160 -11.6160 -10.6799 -10.6799 -10.3286 -10.3286 -9.9588 -9.9588 -9.9200 -9.9200 -5.8160 -5.8160 -5.6224 -5.6224 -5.1489 -5.1489 6.1659 6.1659 6.7763 6.7763 6.9766 6.9766 7.2366 7.2366 7.5402 7.5402 8.2747 8.2747 8.8831 8.8831 9.2139 9.2139 9.3466 9.3466 14.6119 14.6119 15.2591 15.2591 16.1619 16.1619 16.4230 16.4244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2536 PWs) bands (ev): -30.2912 -30.2912 -30.2719 -30.2719 -11.8831 -11.8831 -11.6558 -11.6558 -10.7529 -10.7529 -10.3770 -10.3770 -10.0920 -10.0920 -9.9064 -9.9064 -5.7525 -5.7525 -5.5024 -5.5024 -5.0790 -5.0790 6.5448 6.5448 6.9364 6.9364 7.2314 7.2314 7.3757 7.3757 7.9541 7.9541 8.3359 8.3359 8.6730 8.6730 8.8324 8.8324 9.1319 9.1319 13.8376 13.8376 15.4198 15.4198 15.7515 15.7515 15.9776 15.9776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1568 ( 2531 PWs) bands (ev): -30.2886 -30.2886 -30.2744 -30.2744 -11.9046 -11.9046 -11.6692 -11.6692 -10.7562 -10.7562 -10.3673 -10.3673 -10.0463 -10.0463 -9.9075 -9.9075 -5.7770 -5.7770 -5.5103 -5.5103 -5.0384 -5.0384 6.1425 6.1425 6.9869 6.9869 7.2761 7.2761 7.4453 7.4453 7.6943 7.6943 8.4536 8.4536 8.7489 8.7489 8.9798 8.9798 9.1541 9.1541 14.0393 14.0393 15.5329 15.5329 15.9321 15.9321 16.1668 16.1668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3137 ( 2546 PWs) bands (ev): -30.2843 -30.2843 -30.2787 -30.2787 -11.9245 -11.9245 -11.6837 -11.6837 -10.7575 -10.7575 -10.3600 -10.3600 -9.9868 -9.9868 -9.9224 -9.9224 -5.7990 -5.7990 -5.5174 -5.5174 -5.0010 -5.0010 5.8920 5.8920 6.8454 6.8454 7.3040 7.3040 7.5691 7.5691 7.5838 7.5838 8.5075 8.5075 8.8243 8.8243 8.8848 8.8848 9.3380 9.3380 14.3360 14.3360 15.2860 15.2860 16.2139 16.2139 16.3002 16.3002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2508 PWs) bands (ev): -30.2862 -30.2862 -30.2727 -30.2727 -11.9173 -11.9173 -11.5496 -11.5496 -10.9112 -10.9112 -10.2820 -10.2820 -10.1703 -10.1703 -9.9595 -9.9595 -5.5973 -5.5973 -5.3840 -5.3840 -5.2233 -5.2233 6.9339 6.9339 6.9759 6.9759 7.1661 7.1661 7.4271 7.4271 7.5270 7.5270 8.3214 8.3214 8.7842 8.7842 8.9267 8.9267 8.9579 8.9579 13.5135 13.5135 15.6268 15.6268 15.7013 15.7013 16.0254 16.0255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1568 ( 2540 PWs) bands (ev): -30.2844 -30.2844 -30.2745 -30.2745 -11.9357 -11.9357 -11.5657 -11.5657 -10.9190 -10.9190 -10.2686 -10.2686 -10.1340 -10.1340 -9.9534 -9.9534 -5.6023 -5.6023 -5.3931 -5.3931 -5.1990 -5.1990 6.5272 6.5272 6.6973 6.6973 7.2002 7.2002 7.4290 7.4290 7.7581 7.7581 8.4299 8.4299 8.8470 8.8470 8.9108 8.9108 9.1129 9.1129 13.7224 13.7224 15.5644 15.5644 15.9218 15.9218 16.1756 16.1756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3137 ( 2550 PWs) bands (ev): -30.2813 -30.2813 -30.2775 -30.2775 -11.9536 -11.9536 -11.5818 -11.5818 -10.9244 -10.9244 -10.2585 -10.2585 -10.0990 -10.0990 -9.9454 -9.9454 -5.6077 -5.6077 -5.3987 -5.3987 -5.1777 -5.1777 6.2770 6.2770 6.4663 6.4663 7.1823 7.1823 7.5184 7.5184 7.7677 7.7677 8.6130 8.6130 8.6848 8.6848 9.0594 9.0594 9.2367 9.2367 14.0609 14.0609 15.0470 15.0470 16.2109 16.2109 16.5136 16.5136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1568 ( 2545 PWs) bands (ev): -30.3479 -30.3479 -30.2984 -30.2984 -11.5872 -11.5872 -11.3006 -11.3006 -10.3728 -10.3728 -9.9901 -9.9901 -9.9071 -9.9071 -9.7717 -9.7717 -6.4445 -6.4445 -6.3231 -6.3231 -5.1509 -5.1509 6.4469 6.4469 6.6417 6.6417 6.6734 6.6734 6.8509 6.8509 7.2493 7.2493 8.0467 8.0467 9.0840 9.0840 9.1814 9.1814 9.4233 9.4233 14.6670 14.6670 15.0565 15.0565 15.1934 15.1934 15.3231 15.3231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1568 ( 2547 PWs) bands (ev): -30.3210 -30.3210 -30.2843 -30.2843 -11.7092 -11.7092 -11.5214 -11.5214 -10.5403 -10.5403 -10.2632 -10.2632 -9.9878 -9.9878 -9.8103 -9.8103 -6.0284 -6.0284 -5.8868 -5.8868 -5.1687 -5.1687 6.1765 6.1765 6.7506 6.7506 7.0890 7.0890 7.3110 7.3110 7.7728 7.7728 7.8147 7.8147 8.8480 8.8480 8.9751 8.9751 9.2519 9.2519 14.6460 14.6460 15.4182 15.4182 15.5663 15.5663 15.8415 15.8415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1568 ( 2539 PWs) bands (ev): -30.2967 -30.2967 -30.2755 -30.2755 -11.8268 -11.8268 -11.7386 -11.7386 -10.5868 -10.5868 -10.4411 -10.4411 -9.9924 -9.9924 -9.8502 -9.8502 -5.9431 -5.9431 -5.6125 -5.6125 -4.9812 -4.9812 5.9776 5.9776 6.9643 6.9643 7.4141 7.4141 7.5284 7.5284 7.7280 7.7280 8.2507 8.2507 8.6601 8.6601 9.0230 9.0230 9.1110 9.1110 14.4868 14.4868 15.5235 15.5235 15.7943 15.7943 16.1058 16.1058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1568 ( 2529 PWs) bands (ev): -30.3026 -30.3026 -30.2770 -30.2770 -11.8255 -11.8255 -11.6005 -11.6005 -10.6866 -10.6866 -10.3267 -10.3267 -10.0393 -10.0393 -9.8721 -9.8721 -5.8335 -5.8335 -5.6200 -5.6200 -5.1476 -5.1476 6.2423 6.2423 6.8569 6.8569 7.1293 7.1293 7.4104 7.4104 7.6740 7.6740 8.1415 8.1415 8.8263 8.8263 9.0506 9.0506 9.1451 9.1451 14.2817 14.2817 15.5594 15.5594 15.9133 15.9133 16.0469 16.0469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6737 ev ! total energy = -265.08700776 Ry Harris-Foulkes estimate = -265.08700776 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.06010468 Ry hartree contribution = 46.11278717 Ry xc contribution = -58.61346511 Ry ewald contribution = -206.52622514 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Y2O3.save init_run : 0.82s CPU 0.88s WALL ( 1 calls) electrons : 27.30s CPU 27.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.69s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 23.24s CPU 23.82s WALL ( 14 calls) sum_band : 3.50s CPU 3.55s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.03s WALL ( 15 calls) newd : 0.50s CPU 0.52s WALL ( 15 calls) mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 812 calls) cegterg : 22.59s CPU 22.99s WALL ( 392 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.89s WALL ( 392 calls) addusdens : 0.26s CPU 0.27s WALL ( 14 calls) Called by *egterg: h_psi : 11.96s CPU 12.19s WALL ( 1783 calls) s_psi : 0.66s CPU 0.73s WALL ( 1783 calls) g_psi : 0.02s CPU 0.03s WALL ( 1363 calls) cdiaghg : 8.68s CPU 8.68s WALL ( 1755 calls) cegterg:over : 0.60s CPU 0.64s WALL ( 1363 calls) cegterg:upda : 0.51s CPU 0.48s WALL ( 1363 calls) cegterg:last : 0.23s CPU 0.21s WALL ( 401 calls) cdiaghg:chol : 0.47s CPU 0.47s WALL ( 1755 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 1755 calls) cdiaghg:para : 0.55s CPU 0.48s WALL ( 3510 calls) Called by h_psi: h_psi:vloc : 10.14s CPU 10.41s WALL ( 1783 calls) h_psi:vnl : 1.79s CPU 1.75s WALL ( 1783 calls) add_vuspsi : 0.92s CPU 0.88s WALL ( 1783 calls) General routines calbec : 1.12s CPU 1.12s WALL ( 2175 calls) fft : 0.06s CPU 0.07s WALL ( 449 calls) ffts : 0.02s CPU 0.01s WALL ( 116 calls) fftw : 11.22s CPU 11.52s WALL ( 244628 calls) interpolate : 0.03s CPU 0.03s WALL ( 116 calls) Parallel routines fft_scatter : 5.79s CPU 5.97s WALL ( 245193 calls) PWSCF : 30.26s CPU 33.74s WALL This run was terminated on: 20:59: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=