Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:31:37 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 69 41 12 2049 957 152 Max 70 42 14 2052 974 153 Sum 2515 1507 439 73851 34685 5473 bravais-lattice index = 14 lattice parameter (alat) = 11.8599 a.u. unit-cell volume = 1054.7465 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 11.859920 celldm(2)= 1.000000 celldm(3)= 0.730083 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 0.730083 ) 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 1.369708 ) PseudoPot. # 1 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. # 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 Al 3.00 26.98150 Al( 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2282846), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4565692), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6848538), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2282846), wk = 0.0400000 k( 7) = ( 0.0000000 0.2309401 0.4565692), wk = 0.0400000 k( 8) = ( 0.0000000 0.2309401 -0.6848538), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2282846), wk = 0.0400000 k( 11) = ( 0.0000000 0.4618802 0.4565692), wk = 0.0400000 k( 12) = ( 0.0000000 0.4618802 -0.6848538), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2282846), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4565692), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6848538), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2282846), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4565692), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6848538), wk = 0.0400000 k( 21) = ( 0.0000000 0.2309401 -0.2282846), wk = 0.0400000 k( 22) = ( 0.0000000 0.2309401 -0.4565692), wk = 0.0400000 k( 23) = ( 0.0000000 0.4618802 -0.2282846), wk = 0.0400000 k( 24) = ( 0.0000000 0.4618802 -0.4565692), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0400000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0400000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 21) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0400000 k( 22) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0400000 k( 23) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0400000 k( 24) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0400000 Dense grid: 73851 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 34685 G-vectors FFT dimensions: ( 48, 48, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 256, 48) NL pseudopotentials 0.53 Mb ( 128, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2051) G-vector shells 0.01 Mb ( 948) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 256, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.40 Mb ( 272, 2, 48) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 39.97828, renormalised to 40.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 5.3 total cpu time spent up to now is 10.1 secs total energy = -197.48626087 Ry Harris-Foulkes estimate = -197.52451409 Ry estimated scf accuracy < 0.07798292 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.8 total cpu time spent up to now is 13.3 secs total energy = -197.47863956 Ry Harris-Foulkes estimate = -197.53217394 Ry estimated scf accuracy < 0.11748353 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.5 total cpu time spent up to now is 16.3 secs total energy = -197.50621467 Ry Harris-Foulkes estimate = -197.50874022 Ry estimated scf accuracy < 0.00765196 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 3.0 total cpu time spent up to now is 19.2 secs total energy = -197.50754621 Ry Harris-Foulkes estimate = -197.50776131 Ry estimated scf accuracy < 0.00051414 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 4.5 total cpu time spent up to now is 22.4 secs total energy = -197.50761218 Ry Harris-Foulkes estimate = -197.50763335 Ry estimated scf accuracy < 0.00004976 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 4.1 total cpu time spent up to now is 25.6 secs total energy = -197.50762765 Ry Harris-Foulkes estimate = -197.50762937 Ry estimated scf accuracy < 0.00000302 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-09, avg # of iterations = 3.2 total cpu time spent up to now is 28.7 secs total energy = -197.50762867 Ry Harris-Foulkes estimate = -197.50762877 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 3.6 total cpu time spent up to now is 31.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4367 PWs) bands (ev): -33.3559 -33.3559 -33.3489 -33.3489 -14.4330 -14.4330 -14.3898 -14.3898 -13.0188 -13.0188 -13.0170 -13.0170 -12.9682 -12.9682 -12.9572 -12.9572 -0.7905 -0.7905 3.2093 3.2093 3.2272 3.2272 4.6335 4.6335 5.0464 5.0464 5.6368 5.6368 5.7096 5.7096 5.9403 5.9403 7.3745 7.3745 8.4355 8.4355 8.4424 8.4424 8.8043 8.8043 8.8209 8.8209 9.4771 9.4771 9.4951 9.4951 10.2693 10.2693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 0.0099 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2283 ( 4331 PWs) bands (ev): -33.3551 -33.3551 -33.3491 -33.3491 -14.4321 -14.4321 -14.3948 -14.3948 -13.0217 -13.0217 -13.0119 -13.0119 -12.9780 -12.9780 -12.9600 -12.9600 -0.5829 -0.5829 3.3693 3.3693 3.3854 3.3854 3.8892 3.8892 4.8675 4.8675 5.6467 5.6467 5.7007 5.7007 6.2473 6.2473 7.4219 7.4219 7.4436 7.4436 8.1906 8.1906 8.2086 8.2086 8.6505 8.6505 10.3752 10.3752 10.4030 10.4030 10.4518 10.4518 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4566 ( 4343 PWs) bands (ev): -33.3534 -33.3534 -33.3499 -33.3499 -14.4283 -14.4283 -14.4068 -14.4068 -13.0248 -13.0248 -12.9997 -12.9997 -12.9987 -12.9987 -12.9687 -12.9687 0.0281 0.0281 2.3300 2.3300 3.8421 3.8421 3.8528 3.8528 5.4081 5.4081 5.4134 5.4134 5.5208 5.5208 6.5483 6.5483 6.6164 6.6164 6.7259 6.7259 7.3175 7.3175 7.3480 7.3480 9.4878 9.4878 10.8776 10.8776 10.9921 10.9922 11.2257 11.2257 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 0.0000-0.6849 ( 4326 PWs) bands (ev): -33.3514 -33.3514 -33.3514 -33.3514 -14.4197 -14.4197 -14.4197 -14.4197 -13.0184 -13.0184 -13.0184 -13.0184 -12.9826 -12.9826 -12.9826 -12.9826 1.0131 1.0131 1.0131 1.0131 4.5916 4.5916 4.5916 4.5916 4.5937 4.5937 4.5937 4.5937 6.3803 6.3803 6.3803 6.3803 6.7022 6.7022 6.7022 6.7022 6.7504 6.7504 6.7504 6.7504 10.0038 10.0038 10.0038 10.0038 11.6361 11.6362 11.6362 11.6364 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 0.2309-0.0000 ( 4349 PWs) bands (ev): -33.3552 -33.3552 -33.3495 -33.3495 -14.4298 -14.4298 -14.3938 -14.3938 -13.0180 -13.0180 -13.0136 -13.0136 -12.9709 -12.9709 -12.9603 -12.9603 -0.6254 -0.6254 2.5156 2.5156 3.1975 3.1975 4.6119 4.6119 5.4767 5.4767 5.8882 5.8882 5.9450 5.9450 5.9630 5.9630 7.7384 7.7384 7.9406 7.9406 8.0526 8.0526 9.0345 9.0345 9.1416 9.1416 9.5778 9.5778 9.6354 9.6354 9.6719 9.6719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2283 ( 4349 PWs) bands (ev): -33.3546 -33.3546 -33.3496 -33.3496 -14.4294 -14.4294 -14.3983 -14.3983 -13.0229 -13.0229 -13.0075 -13.0075 -12.9814 -12.9814 -12.9611 -12.9611 -0.4236 -0.4236 2.7045 2.7045 3.3518 3.3518 3.9987 3.9987 4.8906 4.8906 5.7807 5.7807 5.9387 5.9387 6.7637 6.7637 7.1644 7.1644 7.2717 7.2717 8.3434 8.3434 8.4829 8.4829 8.6684 8.6684 9.9617 9.9617 10.0200 10.0200 10.7970 10.7970 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4566 ( 4330 PWs) bands (ev): -33.3530 -33.3530 -33.3502 -33.3502 -14.4269 -14.4269 -14.4090 -14.4090 -13.0274 -13.0274 -13.0065 -13.0065 -12.9916 -12.9916 -12.9676 -12.9676 0.1720 0.1720 2.4376 2.4376 3.2544 3.2544 3.8096 3.8096 4.9638 4.9638 5.4650 5.4650 5.8756 5.8756 6.4772 6.4772 6.6432 6.6432 7.0728 7.0728 7.6208 7.6208 7.6432 7.6432 9.8090 9.8090 10.5482 10.5482 10.8213 10.8213 10.9660 10.9660 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 0.2309-0.6849 ( 4314 PWs) bands (ev): -33.3514 -33.3514 -33.3514 -33.3514 -14.4201 -14.4201 -14.4201 -14.4201 -13.0224 -13.0224 -13.0224 -13.0224 -12.9791 -12.9791 -12.9791 -12.9791 1.1369 1.1369 1.1369 1.1369 4.1019 4.1019 4.1019 4.1019 4.5486 4.5486 4.5486 4.5486 6.3457 6.3457 6.3457 6.3457 6.9646 6.9646 6.9646 6.9646 7.1541 7.1541 7.1541 7.1541 10.4260 10.4261 10.4261 10.4261 11.2929 11.2930 11.2931 11.2931 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 0.4619-0.0000 ( 4330 PWs) bands (ev): -33.3538 -33.3538 -33.3508 -33.3508 -14.4220 -14.4220 -14.4030 -14.4030 -13.0177 -13.0177 -13.0040 -13.0040 -12.9804 -12.9804 -12.9632 -12.9632 -0.2688 -0.2688 1.7197 1.7197 3.1677 3.1677 4.0968 4.0968 5.8135 5.8135 6.3009 6.3009 6.7177 6.7177 7.0892 7.0892 7.4402 7.4402 7.6096 7.6096 7.8851 7.8851 7.9374 7.9374 8.1957 8.1957 10.1780 10.1780 10.5276 10.5276 10.6270 10.6270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2283 ( 4345 PWs) bands (ev): -33.3534 -33.3534 -33.3508 -33.3508 -14.4227 -14.4227 -14.4063 -14.4063 -13.0233 -13.0233 -13.0013 -13.0013 -12.9874 -12.9874 -12.9633 -12.9633 -0.0816 -0.0816 1.9276 1.9276 3.3155 3.3155 4.2128 4.2128 4.3401 4.3401 6.1765 6.1765 6.5538 6.5538 7.0218 7.0218 7.0395 7.0395 7.8810 7.8810 7.9497 7.9497 8.3823 8.3823 8.7770 8.7770 10.2535 10.2535 10.3233 10.3233 10.3592 10.3592 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 0.0697 0.0697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4566 ( 4332 PWs) bands (ev): -33.3524 -33.3524 -33.3509 -33.3509 -14.4233 -14.4233 -14.4139 -14.4139 -13.0299 -13.0299 -13.0141 -13.0141 -12.9840 -12.9840 -12.9671 -12.9671 0.4760 0.4760 2.4927 2.4927 2.7035 2.7035 3.7573 3.7573 4.4960 4.4960 5.2726 5.2726 5.4814 5.4814 6.8376 6.8376 7.1289 7.1289 7.7590 7.7590 7.9288 7.9288 8.8315 8.8315 9.7708 9.7708 10.0566 10.0566 10.5696 10.5696 10.9881 10.9886 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6849 ( 4350 PWs) bands (ev): -33.3514 -33.3514 -33.3514 -33.3514 -14.4207 -14.4207 -14.4207 -14.4207 -13.0278 -13.0278 -13.0278 -13.0278 -12.9746 -12.9746 -12.9746 -12.9746 1.3931 1.3931 1.3931 1.3931 3.4712 3.4712 3.4712 3.4712 4.4869 4.4869 4.4869 4.4869 5.9763 5.9763 5.9763 5.9763 7.4497 7.4497 7.4497 7.4497 8.3787 8.3787 8.3787 8.3787 10.3553 10.3553 10.3553 10.3553 10.8725 10.8725 10.8725 10.8725 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 = 0.2000 0.3464-0.0000 ( 4358 PWs) bands (ev): -33.3542 -33.3542 -33.3505 -33.3505 -14.4239 -14.4239 -14.4007 -14.4007 -13.0180 -13.0180 -13.0062 -13.0062 -12.9775 -12.9775 -12.9631 -12.9631 -0.3567 -0.3567 2.0105 2.0105 2.7969 2.7969 4.7260 4.7260 5.6891 5.6891 5.8270 5.8270 6.2970 6.2970 7.0718 7.0718 7.7180 7.7180 7.7428 7.7428 7.8622 7.8622 7.9697 7.9697 8.6004 8.6004 10.1683 10.1683 10.3856 10.3856 10.4449 10.4449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2283 ( 4328 PWs) bands (ev): -33.3537 -33.3537 -33.3505 -33.3505 -14.4244 -14.4244 -14.4043 -14.4043 -13.0234 -13.0234 -13.0027 -13.0027 -12.9857 -12.9857 -12.9631 -12.9631 -0.1651 -0.1651 2.2127 2.2127 2.9666 2.9666 4.1794 4.1794 4.9368 4.9368 5.7659 5.7659 6.4737 6.4737 6.7427 6.7427 7.2161 7.2161 7.8881 7.8881 7.9030 7.9030 8.3847 8.3847 9.2566 9.2566 9.4278 9.4278 10.3220 10.3220 10.7700 10.7702 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 = 0.2000 0.3464 0.4566 ( 4326 PWs) bands (ev): -33.3525 -33.3525 -33.3507 -33.3507 -14.4243 -14.4243 -14.4127 -14.4127 -13.0303 -13.0303 -13.0111 -13.0111 -12.9868 -12.9868 -12.9666 -12.9666 0.4037 0.4037 2.6075 2.6075 2.7984 2.7984 3.4654 3.4654 4.7440 4.7440 5.2560 5.2560 5.9334 5.9334 6.3464 6.3464 7.3283 7.3283 7.4870 7.4870 7.7336 7.7336 8.6999 8.6999 9.5860 9.5860 9.9113 9.9113 10.7528 10.7528 10.7664 10.7664 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 0.9559 0.9559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6849 ( 4326 PWs) bands (ev): -33.3514 -33.3514 -33.3514 -33.3514 -14.4207 -14.4207 -14.4205 -14.4205 -13.0316 -13.0316 -13.0210 -13.0210 -12.9813 -12.9813 -12.9707 -12.9707 1.3320 1.3320 1.3376 1.3376 3.7024 3.7024 3.7055 3.7055 4.2401 4.2401 4.2586 4.2586 6.5891 6.5891 6.5961 6.5961 6.8366 6.8366 6.8386 6.8386 8.2182 8.2182 8.2216 8.2216 9.9924 9.9924 10.0064 10.0064 11.0848 11.0848 11.0890 11.0890 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 = 0.2000 0.5774-0.0000 ( 4342 PWs) bands (ev): -33.3530 -33.3530 -33.3516 -33.3516 -14.4171 -14.4171 -14.4082 -14.4082 -13.0182 -13.0182 -12.9977 -12.9977 -12.9860 -12.9860 -12.9643 -12.9643 -0.1386 -0.1386 1.7444 1.7444 2.4735 2.4735 4.8454 4.8454 5.7800 5.7800 6.0752 6.0752 6.8599 6.8599 7.0384 7.0384 7.4245 7.4245 7.6476 7.6476 7.8362 7.8362 7.8604 7.8604 8.4020 8.4020 9.9230 9.9230 10.5665 10.5665 10.5981 10.5981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2283 ( 4352 PWs) bands (ev): -33.3527 -33.3527 -33.3515 -33.3515 -14.4185 -14.4185 -14.4109 -14.4109 -13.0232 -13.0232 -13.0002 -13.0002 -12.9879 -12.9879 -12.9647 -12.9647 0.0433 0.0433 1.9520 1.9520 2.6585 2.6585 4.3212 4.3212 4.9735 4.9735 6.0186 6.0186 6.2779 6.2779 6.8442 6.8442 7.1407 7.1407 8.0798 8.0798 8.3668 8.3668 8.4434 8.4434 8.8678 8.8678 9.9281 9.9281 10.3170 10.3170 10.6299 10.6299 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4566 ( 4341 PWs) bands (ev): -33.3520 -33.3520 -33.3513 -33.3513 -14.4210 -14.4210 -14.4166 -14.4166 -13.0321 -13.0321 -13.0129 -13.0129 -12.9848 -12.9848 -12.9659 -12.9659 0.5877 0.5877 2.5371 2.5371 2.7607 2.7607 3.1910 3.1910 4.5858 4.5858 5.0820 5.0820 5.8671 5.8671 6.8443 6.8443 7.2540 7.2540 7.6299 7.6299 8.7128 8.7128 8.8761 8.8761 9.4631 9.4631 10.0453 10.0453 10.0950 10.0950 10.5627 10.5627 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 0.8933 0.8933 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.6849 ( 4338 PWs) bands (ev): -33.3514 -33.3514 -33.3514 -33.3514 -14.4210 -14.4210 -14.4208 -14.4208 -13.0362 -13.0362 -13.0200 -13.0200 -12.9827 -12.9827 -12.9666 -12.9666 1.4848 1.4848 1.4960 1.4960 3.4719 3.4719 3.4772 3.4772 4.0190 4.0190 4.0358 4.0358 6.5358 6.5358 6.5373 6.5373 7.3856 7.3856 7.3872 7.3872 8.5908 8.5908 8.6034 8.6034 9.7228 9.7228 9.7539 9.7539 10.7828 10.7828 10.7878 10.7878 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 0.2309-0.2283 ( 4349 PWs) bands (ev): -33.3546 -33.3546 -33.3496 -33.3496 -14.4294 -14.4294 -14.3983 -14.3983 -13.0229 -13.0229 -13.0075 -13.0075 -12.9814 -12.9814 -12.9611 -12.9611 -0.4236 -0.4236 2.7045 2.7045 3.3518 3.3518 3.9987 3.9987 4.8906 4.8906 5.7807 5.7807 5.9387 5.9387 6.7637 6.7637 7.1644 7.1644 7.2717 7.2717 8.3434 8.3434 8.4829 8.4829 8.6684 8.6684 9.9617 9.9617 10.0200 10.0200 10.7970 10.7970 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4566 ( 4330 PWs) bands (ev): -33.3530 -33.3530 -33.3502 -33.3502 -14.4269 -14.4269 -14.4090 -14.4090 -13.0274 -13.0274 -13.0065 -13.0065 -12.9916 -12.9916 -12.9676 -12.9676 0.1720 0.1720 2.4376 2.4376 3.2544 3.2544 3.8096 3.8096 4.9638 4.9638 5.4650 5.4650 5.8756 5.8756 6.4772 6.4772 6.6432 6.6432 7.0728 7.0728 7.6208 7.6208 7.6432 7.6432 9.8090 9.8090 10.5482 10.5482 10.8212 10.8213 10.9660 10.9660 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 0.4619-0.2283 ( 4345 PWs) bands (ev): -33.3534 -33.3534 -33.3508 -33.3508 -14.4227 -14.4227 -14.4063 -14.4063 -13.0233 -13.0233 -13.0013 -13.0013 -12.9874 -12.9874 -12.9633 -12.9633 -0.0816 -0.0816 1.9276 1.9276 3.3155 3.3155 4.2128 4.2128 4.3401 4.3401 6.1765 6.1765 6.5538 6.5538 7.0218 7.0218 7.0395 7.0395 7.8810 7.8810 7.9497 7.9497 8.3823 8.3823 8.7770 8.7770 10.2535 10.2535 10.3233 10.3233 10.3592 10.3592 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 0.0697 0.0697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4566 ( 4332 PWs) bands (ev): -33.3524 -33.3524 -33.3509 -33.3509 -14.4233 -14.4233 -14.4139 -14.4139 -13.0299 -13.0299 -13.0141 -13.0141 -12.9840 -12.9840 -12.9671 -12.9671 0.4760 0.4760 2.4927 2.4927 2.7035 2.7035 3.7573 3.7573 4.4960 4.4960 5.2726 5.2726 5.4814 5.4814 6.8376 6.8376 7.1289 7.1289 7.7590 7.7590 7.9288 7.9288 8.8316 8.8316 9.7708 9.7708 10.0566 10.0566 10.5696 10.5697 10.9881 10.9887 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7418 ev ! total energy = -197.50762873 Ry Harris-Foulkes estimate = -197.50762873 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -38.49889179 Ry hartree contribution = 33.88401934 Ry xc contribution = -51.46221467 Ry ewald contribution = -141.43041002 Ry smearing contrib. (-TS) = -0.00013159 Ry convergence has been achieved in 8 iterations Writing output data file YAl3.save init_run : 1.70s CPU 1.78s WALL ( 1 calls) electrons : 27.60s CPU 28.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.43s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 22.03s CPU 22.40s WALL ( 9 calls) sum_band : 4.54s CPU 4.61s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.04s WALL ( 9 calls) newd : 1.04s CPU 1.06s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 456 calls) cegterg : 19.94s CPU 20.24s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.82s WALL ( 216 calls) addusdens : 0.51s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 12.18s CPU 12.44s WALL ( 1047 calls) s_psi : 1.82s CPU 1.92s WALL ( 1047 calls) g_psi : 0.04s CPU 0.03s WALL ( 807 calls) cdiaghg : 5.47s CPU 5.34s WALL ( 999 calls) cegterg:over : 0.58s CPU 0.58s WALL ( 807 calls) cegterg:upda : 0.55s CPU 0.54s WALL ( 807 calls) cegterg:last : 0.15s CPU 0.17s WALL ( 216 calls) cdiaghg:chol : 0.30s CPU 0.32s WALL ( 999 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 999 calls) cdiaghg:para : 0.37s CPU 0.30s WALL ( 1998 calls) Called by h_psi: h_psi:vloc : 8.42s CPU 8.81s WALL ( 1047 calls) h_psi:vnl : 3.73s CPU 3.59s WALL ( 1047 calls) add_vuspsi : 2.13s CPU 2.00s WALL ( 1047 calls) General routines calbec : 2.08s CPU 2.08s WALL ( 1263 calls) fft : 0.09s CPU 0.10s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 9.10s CPU 9.39s WALL ( 144236 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.12s CPU 4.20s WALL ( 144581 calls) PWSCF : 32.04s CPU 33.51s WALL This run was terminated on: 18:32:11 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=