Program PWSCF v.5.3.0 (svn rev. 11974) starts on 4Dec2016 at 3: 8:40 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 7 1645 1645 229 Max 30 30 8 1656 1656 242 Sum 1891 1891 511 105701 105701 15351 bravais-lattice index = 14 lattice parameter (alat) = 8.1576 a.u. unit-cell volume = 748.3571 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.157569 celldm(2)= 1.000000 celldm(3)= 1.591827 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 1.591827 ) 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 0.628209 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /home/autes/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 Li 3.00 6.94100 Li( 1.00) Ga 13.00 69.72300 Ga( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops. (no 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1570522), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3141044), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1570522), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3141044), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1570522), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3141044), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1570522), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3141044), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1570522), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3141044), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1570522), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3141044), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1570522), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3141044), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1570522), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3141044), wk = 0.0306122 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 = 0.0612245 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 = 0.0612245 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 = 0.0612245 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 = 0.1224490 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 Dense grid: 105701 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 420, 80) NL pseudopotentials 0.59 Mb ( 210, 184) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1649) G-vector shells 0.01 Mb ( 711) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.05 Mb ( 420, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.45 Mb ( 184, 2, 80) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 65.98048, renormalised to 66.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 74.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 4.2 total cpu time spent up to now is 42.1 secs total energy = -782.62184943 Ry Harris-Foulkes estimate = -782.67281698 Ry estimated scf accuracy < 0.08790490 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.4 secs total energy = -782.63526843 Ry Harris-Foulkes estimate = -782.65790820 Ry estimated scf accuracy < 0.03788930 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-05, avg # of iterations = 3.1 total cpu time spent up to now is 78.6 secs total energy = -782.64176466 Ry Harris-Foulkes estimate = -782.65030815 Ry estimated scf accuracy < 0.01857062 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 3.3 total cpu time spent up to now is 95.0 secs total energy = -782.64606410 Ry Harris-Foulkes estimate = -782.64789914 Ry estimated scf accuracy < 0.00530459 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-06, avg # of iterations = 2.3 total cpu time spent up to now is 110.6 secs total energy = -782.64686789 Ry Harris-Foulkes estimate = -782.64690975 Ry estimated scf accuracy < 0.00008602 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 3.2 total cpu time spent up to now is 127.2 secs total energy = -782.64689559 Ry Harris-Foulkes estimate = -782.64689656 Ry estimated scf accuracy < 0.00000232 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 145.4 secs total energy = -782.64689630 Ry Harris-Foulkes estimate = -782.64689646 Ry estimated scf accuracy < 0.00000034 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 164.1 secs total energy = -782.64689640 Ry Harris-Foulkes estimate = -782.64689641 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 2.5 total cpu time spent up to now is 179.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13199 PWs) bands (ev): -36.6138 -36.6138 -32.6705 -32.6705 -13.7052 -13.7052 -12.3020 -12.3020 -12.2562 -12.2562 -5.1973 -5.1973 -5.1922 -5.1922 -5.1903 -5.1903 -5.1648 -5.1648 -5.1262 -5.1262 -5.1237 -5.1237 -5.1086 -5.1086 -5.1014 -5.1014 -4.8142 -4.8142 -4.7728 -4.7728 -4.7156 -4.7156 -4.6832 -4.6832 -4.6434 -4.6434 -4.6372 -4.6372 -4.6084 -4.6084 -4.5797 -4.5797 -4.5769 -4.5769 -4.5490 -4.5490 -4.5295 -4.5295 -4.5148 -4.5148 -0.1434 -0.1434 2.0261 2.0261 4.7379 4.7379 8.5730 8.5730 8.6419 8.6419 10.1790 10.1790 10.7186 10.7186 10.8016 10.8016 10.8788 10.8788 11.3489 11.3489 11.4515 11.4515 11.7896 11.7896 11.8447 11.8447 11.9071 11.9071 12.9053 12.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1571 ( 13176 PWs) bands (ev): -36.6138 -36.6138 -32.6705 -32.6705 -13.7052 -13.7052 -12.3020 -12.3020 -12.2562 -12.2562 -5.2014 -5.1987 -5.1909 -5.1873 -5.1854 -5.1854 -5.1646 -5.1646 -5.1291 -5.1291 -5.1229 -5.1185 -5.1089 -5.1089 -5.1075 -5.1018 -4.8103 -4.8103 -4.7834 -4.7834 -4.7014 -4.7014 -4.6826 -4.6733 -4.6527 -4.6500 -4.6500 -4.6388 -4.6074 -4.6028 -4.5817 -4.5817 -4.5765 -4.5765 -4.5455 -4.5455 -4.5300 -4.5296 -4.5195 -4.5195 0.0538 0.0538 1.4609 1.4609 5.6141 5.6141 8.7072 8.7072 8.7725 8.7728 9.3066 9.3066 10.4667 10.4667 10.4855 10.4855 10.5879 10.5933 10.6944 10.6944 10.7435 10.7507 11.8076 11.8076 12.7401 12.7401 12.8250 12.8309 12.9532 12.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3141 ( 13290 PWs) bands (ev): -36.6139 -36.6139 -32.6705 -32.6705 -13.7052 -13.7052 -12.3021 -12.3021 -12.2562 -12.2562 -5.2020 -5.2020 -5.1867 -5.1867 -5.1788 -5.1788 -5.1663 -5.1663 -5.1316 -5.1316 -5.1169 -5.1169 -5.1095 -5.1095 -5.1087 -5.1087 -4.8014 -4.8014 -4.7972 -4.7972 -4.6838 -4.6838 -4.6717 -4.6717 -4.6618 -4.6618 -4.6549 -4.6549 -4.6021 -4.6021 -4.5832 -4.5832 -4.5764 -4.5764 -4.5410 -4.5410 -4.5302 -4.5302 -4.5256 -4.5256 0.5843 0.5843 0.6667 0.6667 7.1834 7.1834 7.5454 7.5454 8.8997 8.8997 8.9565 8.9565 10.0438 10.0438 10.1768 10.1768 10.5197 10.5197 10.5611 10.5611 10.9352 10.9352 11.0930 11.0930 13.0271 13.0271 13.7698 13.7698 13.8968 13.8968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 13191 PWs) bands (ev): -36.6138 -36.6138 -32.6697 -32.6697 -13.7102 -13.7102 -12.3043 -12.3043 -12.2675 -12.2675 -5.2020 -5.2020 -5.1970 -5.1970 -5.1902 -5.1902 -5.1653 -5.1653 -5.1336 -5.1336 -5.1235 -5.1235 -5.1219 -5.1219 -5.0906 -5.0906 -4.7993 -4.7993 -4.7724 -4.7724 -4.7128 -4.7128 -4.6865 -4.6865 -4.6595 -4.6595 -4.6416 -4.6416 -4.6136 -4.6136 -4.5761 -4.5761 -4.5590 -4.5590 -4.5395 -4.5395 -4.5212 -4.5212 -4.5081 -4.5081 0.0771 0.0771 2.1806 2.1806 4.8613 4.8613 7.3608 7.3608 8.4993 8.4993 8.9371 8.9371 9.7986 9.7986 10.0240 10.0240 11.1871 11.1871 11.3255 11.3255 11.6736 11.6736 11.8524 11.8524 12.5790 12.5790 12.9056 12.9056 13.0099 13.0099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1571 ( 13212 PWs) bands (ev): -36.6138 -36.6138 -32.6697 -32.6697 -13.7102 -13.7102 -12.3043 -12.3043 -12.2675 -12.2675 -5.2050 -5.2024 -5.1978 -5.1932 -5.1858 -5.1841 -5.1666 -5.1659 -5.1341 -5.1328 -5.1259 -5.1241 -5.1208 -5.1170 -5.0948 -5.0935 -4.7972 -4.7962 -4.7789 -4.7782 -4.7063 -4.7017 -4.6847 -4.6842 -4.6723 -4.6599 -4.6467 -4.6403 -4.6097 -4.6092 -4.5754 -4.5754 -4.5608 -4.5596 -4.5411 -4.5383 -4.5241 -4.5230 -4.5103 -4.5101 0.2685 0.2686 1.6408 1.6412 5.6608 5.6642 7.5717 7.5760 8.2857 8.2921 8.6316 8.6317 9.4924 9.4940 9.6233 9.6334 10.8780 10.8842 11.5796 11.6072 11.8707 11.8783 11.9022 11.9132 12.5868 12.5954 12.9258 12.9515 13.7093 13.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3141 ( 13180 PWs) bands (ev): -36.6138 -36.6138 -32.6697 -32.6697 -13.7102 -13.7102 -12.3043 -12.3043 -12.2675 -12.2675 -5.2055 -5.2055 -5.1937 -5.1937 -5.1782 -5.1782 -5.1692 -5.1692 -5.1332 -5.1332 -5.1257 -5.1257 -5.1158 -5.1158 -5.0987 -5.0987 -4.7911 -4.7911 -4.7870 -4.7870 -4.6943 -4.6943 -4.6811 -4.6811 -4.6756 -4.6756 -4.6454 -4.6454 -4.6051 -4.6051 -4.5746 -4.5746 -4.5614 -4.5614 -4.5411 -4.5411 -4.5256 -4.5256 -4.5122 -4.5122 0.7524 0.7524 0.9049 0.9049 7.0183 7.0183 7.1765 7.1765 8.1793 8.1793 8.5153 8.5153 8.9704 8.9704 9.0280 9.0280 10.8073 10.8073 11.6471 11.6471 11.8077 11.8077 12.4773 12.4773 12.9363 12.9363 13.1161 13.1161 13.4856 13.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 13205 PWs) bands (ev): -36.6137 -36.6137 -32.6678 -32.6678 -13.7216 -13.7216 -12.3162 -12.3162 -12.2854 -12.2854 -5.2093 -5.2093 -5.2032 -5.2032 -5.1913 -5.1913 -5.1755 -5.1755 -5.1494 -5.1494 -5.1287 -5.1287 -5.1193 -5.1193 -5.0899 -5.0899 -4.7757 -4.7757 -4.7628 -4.7628 -4.7173 -4.7173 -4.6950 -4.6950 -4.6753 -4.6753 -4.6452 -4.6452 -4.6170 -4.6170 -4.5582 -4.5582 -4.5425 -4.5425 -4.5264 -4.5264 -4.5078 -4.5078 -4.4887 -4.4887 0.7143 0.7143 2.6336 2.6336 4.6084 4.6084 6.4423 6.4423 6.9493 6.9493 8.2250 8.2250 8.9154 8.9154 8.9588 8.9588 10.6887 10.6887 11.1887 11.1887 11.8731 11.8731 12.6951 12.6951 13.4689 13.4689 13.9434 13.9434 14.3503 14.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1571 ( 13209 PWs) bands (ev): -36.6137 -36.6137 -32.6679 -32.6679 -13.7216 -13.7216 -12.3162 -12.3161 -12.2853 -12.2853 -5.2104 -5.2080 -5.2052 -5.2006 -5.1889 -5.1869 -5.1775 -5.1752 -5.1493 -5.1467 -5.1286 -5.1286 -5.1200 -5.1186 -5.0931 -5.0915 -4.7755 -4.7749 -4.7652 -4.7647 -4.7165 -4.7142 -4.6974 -4.6934 -4.6823 -4.6709 -4.6487 -4.6390 -4.6145 -4.6087 -4.5579 -4.5558 -4.5452 -4.5436 -4.5318 -4.5262 -4.5118 -4.5094 -4.4910 -4.4902 0.8827 0.8830 2.1631 2.1648 5.0109 5.0198 6.4459 6.4479 6.9796 6.9931 8.1715 8.1723 8.9787 8.9811 9.1533 9.1652 10.5253 10.5278 11.1395 11.1610 12.1211 12.1308 12.2003 12.2173 13.3796 13.4141 13.4684 13.4695 14.0559 14.0663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3141 ( 13216 PWs) bands (ev): -36.6137 -36.6137 -32.6679 -32.6679 -13.7215 -13.7215 -12.3161 -12.3161 -12.2853 -12.2853 -5.2098 -5.2098 -5.2020 -5.2020 -5.1835 -5.1835 -5.1780 -5.1780 -5.1461 -5.1461 -5.1289 -5.1289 -5.1194 -5.1194 -5.0947 -5.0947 -4.7739 -4.7739 -4.7681 -4.7681 -4.7123 -4.7123 -4.6986 -4.6986 -4.6764 -4.6764 -4.6429 -4.6429 -4.6044 -4.6044 -4.5563 -4.5563 -4.5457 -4.5457 -4.5336 -4.5336 -4.5122 -4.5122 -4.4926 -4.4926 1.2391 1.2391 1.5869 1.5869 5.6258 5.6258 5.7601 5.7601 8.1226 8.1226 8.1826 8.1826 8.3416 8.3416 9.0253 9.0253 10.5768 10.5768 10.9632 10.9632 12.5763 12.5763 12.7091 12.7091 12.7379 12.7379 12.7661 12.7661 14.1266 14.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 13212 PWs) bands (ev): -36.6137 -36.6137 -32.6664 -32.6664 -13.7310 -13.7310 -12.3339 -12.3339 -12.2909 -12.2909 -5.2127 -5.2127 -5.2040 -5.2040 -5.1957 -5.1957 -5.1861 -5.1861 -5.1591 -5.1591 -5.1301 -5.1301 -5.1163 -5.1163 -5.0959 -5.0959 -4.7677 -4.7677 -4.7470 -4.7470 -4.7340 -4.7340 -4.6992 -4.6992 -4.6662 -4.6662 -4.6494 -4.6494 -4.6134 -4.6134 -4.5505 -4.5505 -4.5369 -4.5369 -4.5123 -4.5123 -4.4985 -4.4985 -4.4748 -4.4748 1.6425 1.6425 3.2605 3.2605 3.3932 3.3932 5.5243 5.5243 6.9038 6.9038 8.0004 8.0004 8.1233 8.1233 8.4839 8.4839 10.1276 10.1276 11.4955 11.4955 12.4930 12.4930 12.7229 12.7229 12.9856 12.9856 14.2445 14.2445 14.5933 14.5933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1571 ( 13225 PWs) bands (ev): -36.6137 -36.6137 -32.6664 -32.6664 -13.7309 -13.7309 -12.3338 -12.3338 -12.2908 -12.2908 -5.2122 -5.2107 -5.2052 -5.2027 -5.1951 -5.1930 -5.1880 -5.1841 -5.1580 -5.1557 -5.1353 -5.1326 -5.1163 -5.1122 -5.0974 -5.0971 -4.7702 -4.7653 -4.7571 -4.7525 -4.7299 -4.7277 -4.6981 -4.6957 -4.6698 -4.6642 -4.6534 -4.6365 -4.6179 -4.6045 -4.5554 -4.5494 -4.5391 -4.5300 -4.5151 -4.5140 -4.5013 -4.5002 -4.4796 -4.4782 1.7447 1.7454 2.8717 2.8737 3.7297 3.7343 5.0346 5.0362 7.4114 7.4258 7.7847 7.7850 8.5534 8.5637 8.7944 8.7960 10.4177 10.4182 11.1053 11.1066 11.8981 11.8986 12.5537 12.5652 13.1029 13.1153 13.5341 13.5525 13.8334 13.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3141 ( 13208 PWs) bands (ev): -36.6137 -36.6137 -32.6664 -32.6664 -13.7309 -13.7309 -12.3338 -12.3338 -12.2908 -12.2908 -5.2105 -5.2105 -5.2034 -5.2034 -5.1934 -5.1934 -5.1854 -5.1854 -5.1522 -5.1522 -5.1399 -5.1399 -5.1123 -5.1123 -5.0985 -5.0985 -4.7676 -4.7676 -4.7608 -4.7608 -4.7253 -4.7253 -4.6950 -4.6950 -4.6684 -4.6684 -4.6430 -4.6430 -4.6045 -4.6045 -4.5570 -4.5570 -4.5293 -4.5293 -4.5187 -4.5187 -4.5021 -4.5021 -4.4834 -4.4834 1.8986 1.8986 2.5720 2.5720 4.2394 4.2394 4.3365 4.3365 7.6560 7.6560 8.2879 8.2879 8.5436 8.5436 9.0253 9.0253 10.6110 10.6110 11.0656 11.0656 11.7193 11.7193 12.2111 12.2111 12.7797 12.7797 12.8931 12.8931 13.2875 13.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 13193 PWs) bands (ev): -36.6137 -36.6137 -32.6684 -32.6684 -13.7189 -13.7178 -12.3106 -12.3103 -12.2838 -12.2822 -5.2095 -5.2090 -5.2012 -5.2002 -5.1944 -5.1885 -5.1755 -5.1678 -5.1493 -5.1449 -5.1326 -5.1226 -5.1204 -5.1161 -5.0926 -5.0841 -4.7811 -4.7798 -4.7693 -4.7627 -4.7158 -4.7125 -4.6953 -4.6861 -4.6799 -4.6773 -4.6503 -4.6357 -4.6164 -4.6149 -4.5711 -4.5697 -4.5563 -4.5321 -4.5264 -4.5258 -4.5137 -4.5070 -4.4985 -4.4902 0.5063 0.5069 2.4872 2.4872 4.8380 4.8498 6.5854 6.6013 7.5053 7.5106 7.8346 7.8400 8.8774 8.8813 9.5708 9.5909 10.7898 10.8208 11.7464 11.7515 12.1711 12.1886 12.4344 12.4558 12.4974 12.4983 13.8454 13.8641 14.5111 14.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1571 ( 13229 PWs) bands (ev): -36.6138 -36.6138 -32.6684 -32.6684 -13.7189 -13.7178 -12.3105 -12.3103 -12.2838 -12.2822 -5.2110 -5.2074 -5.2043 -5.1976 -5.1901 -5.1843 -5.1762 -5.1692 -5.1482 -5.1431 -5.1313 -5.1229 -5.1212 -5.1153 -5.0958 -5.0865 -4.7820 -4.7775 -4.7708 -4.7646 -4.7143 -4.7102 -4.6980 -4.6949 -4.6768 -4.6699 -4.6515 -4.6359 -4.6142 -4.6081 -4.5704 -4.5668 -4.5579 -4.5353 -4.5308 -4.5260 -4.5165 -4.5087 -4.5008 -4.4911 0.6836 0.6843 1.9942 1.9958 5.3683 5.3799 6.9842 6.9895 7.0159 7.0280 7.9530 7.9549 8.6903 8.7048 9.6774 9.7138 10.8817 10.9257 11.4212 11.4484 11.5304 11.5825 12.8329 12.8528 12.9049 12.9116 13.7186 13.7703 14.2622 14.2796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3141 ( 13200 PWs) bands (ev): -36.6137 -36.6137 -32.6684 -32.6684 -13.7189 -13.7178 -12.3105 -12.3102 -12.2838 -12.2821 -5.2116 -5.2083 -5.2033 -5.1973 -5.1847 -5.1797 -5.1770 -5.1724 -5.1452 -5.1432 -5.1285 -5.1229 -5.1229 -5.1154 -5.0985 -5.0894 -4.7823 -4.7751 -4.7725 -4.7668 -4.7125 -4.7058 -4.7034 -4.7005 -4.6714 -4.6649 -4.6547 -4.6376 -4.6094 -4.6013 -4.5692 -4.5622 -4.5610 -4.5410 -4.5332 -4.5304 -4.5179 -4.5095 -4.5031 -4.4921 1.0822 1.0823 1.3645 1.3661 6.1223 6.1279 6.2296 6.2416 7.9130 7.9352 8.2631 8.2691 8.4263 8.4469 8.6318 8.6566 11.0933 11.1043 11.3641 11.3920 11.9719 12.0130 12.4762 12.4878 13.4991 13.5125 13.6004 13.6167 13.7755 13.8027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 13224 PWs) bands (ev): -36.6137 -36.6137 -32.6667 -32.6667 -13.7300 -13.7275 -12.3259 -12.3241 -12.2956 -12.2942 -5.2225 -5.2160 -5.2047 -5.2006 -5.1961 -5.1957 -5.1854 -5.1748 -5.1629 -5.1592 -5.1309 -5.1233 -5.1129 -5.1116 -5.0964 -5.0871 -4.7701 -4.7676 -4.7534 -4.7427 -4.7304 -4.7231 -4.7046 -4.6966 -4.6786 -4.6734 -4.6483 -4.6455 -4.6136 -4.6122 -4.5740 -4.5634 -4.5600 -4.5252 -4.5188 -4.4967 -4.4946 -4.4917 -4.4765 -4.4716 1.3081 1.3098 3.0714 3.0714 3.9811 3.9930 5.9498 5.9540 6.6723 6.6782 7.1847 7.1886 8.2657 8.2674 8.6821 8.6995 11.0025 11.0309 11.9123 11.9167 12.4236 12.4322 12.8707 12.8735 12.9599 12.9635 13.8847 13.9002 14.3797 14.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1571 ( 13206 PWs) bands (ev): -36.6137 -36.6137 -32.6667 -32.6667 -13.7299 -13.7274 -12.3258 -12.3241 -12.2956 -12.2942 -5.2214 -5.2164 -5.2055 -5.2007 -5.1964 -5.1905 -5.1833 -5.1750 -5.1615 -5.1590 -5.1331 -5.1224 -5.1133 -5.1115 -5.0986 -5.0870 -4.7714 -4.7685 -4.7536 -4.7464 -4.7277 -4.7227 -4.7096 -4.6986 -4.6752 -4.6673 -4.6493 -4.6388 -4.6141 -4.6062 -4.5742 -4.5634 -4.5579 -4.5319 -4.5197 -4.5006 -4.4956 -4.4917 -4.4801 -4.4732 1.4470 1.4488 2.6521 2.6573 4.2726 4.2807 5.5322 5.5356 7.0980 7.1124 7.4431 7.4567 8.0787 8.0970 9.1582 9.1874 10.8251 10.8575 11.4301 11.4330 12.2091 12.2321 12.8438 12.8493 13.1337 13.1613 13.5302 13.5558 14.1587 14.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3141 ( 13204 PWs) bands (ev): -36.6137 -36.6137 -32.6667 -32.6667 -13.7299 -13.7274 -12.3258 -12.3240 -12.2955 -12.2942 -5.2199 -5.2172 -5.2061 -5.2003 -5.1958 -5.1863 -5.1802 -5.1769 -5.1615 -5.1560 -5.1363 -5.1213 -5.1132 -5.1126 -5.1003 -5.0869 -4.7728 -4.7690 -4.7543 -4.7499 -4.7254 -4.7192 -4.7143 -4.7035 -4.6664 -4.6657 -4.6482 -4.6387 -4.6079 -4.6004 -4.5790 -4.5593 -4.5541 -4.5429 -4.5202 -4.5058 -4.4962 -4.4908 -4.4841 -4.4747 1.6965 1.6973 2.2103 2.2159 4.6692 4.6741 5.0062 5.0131 7.3598 7.3698 7.8273 7.8284 8.3992 8.4022 8.9766 9.0060 10.9450 10.9696 11.0550 11.0753 12.1433 12.1589 12.1709 12.1833 13.2451 13.2725 13.6627 13.6869 14.0169 14.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 13206 PWs) bands (ev): -36.6137 -36.6137 -32.6660 -32.6660 -13.7349 -13.7318 -12.3352 -12.3321 -12.2982 -12.2974 -5.2296 -5.2179 -5.2083 -5.2011 -5.2007 -5.1920 -5.1874 -5.1828 -5.1676 -5.1611 -5.1302 -5.1265 -5.1062 -5.1044 -5.1002 -5.0950 -4.7686 -4.7615 -4.7469 -4.7383 -4.7361 -4.7320 -4.7006 -4.7000 -4.6755 -4.6628 -4.6515 -4.6471 -4.6156 -4.6093 -4.5766 -4.5635 -4.5617 -4.5260 -4.5170 -4.4903 -4.4846 -4.4773 -4.4656 -4.4651 2.0717 2.0740 3.0732 3.0815 3.5725 3.5728 5.0933 5.0972 6.6557 6.6755 7.5109 7.5428 7.9979 8.0075 8.0751 8.0771 11.1093 11.1427 12.0883 12.1029 12.4210 12.4527 12.6586 12.6664 12.7922 12.8145 14.0469 14.0532 14.5029 14.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1571 ( 13214 PWs) bands (ev): -36.6137 -36.6137 -32.6660 -32.6660 -13.7349 -13.7318 -12.3352 -12.3320 -12.2982 -12.2974 -5.2277 -5.2194 -5.2075 -5.2025 -5.1989 -5.1889 -5.1861 -5.1810 -5.1668 -5.1616 -5.1341 -5.1252 -5.1058 -5.1053 -5.1031 -5.0922 -4.7715 -4.7626 -4.7504 -4.7458 -4.7320 -4.7273 -4.7022 -4.6980 -4.6718 -4.6592 -4.6584 -4.6327 -4.6176 -4.6058 -4.5749 -4.5689 -4.5560 -4.5325 -4.5177 -4.4934 -4.4846 -4.4781 -4.4700 -4.4671 2.1293 2.1322 3.0760 3.0918 3.5555 3.5640 4.6531 4.6575 6.8761 6.8908 7.7305 7.7406 8.0333 8.0611 8.5872 8.5983 11.1101 11.1473 11.5981 11.6187 12.1900 12.2052 12.5571 12.5606 12.9056 12.9441 13.2451 13.2967 14.4593 14.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3141 ( 13244 PWs) bands (ev): -36.6137 -36.6137 -32.6660 -32.6660 -13.7349 -13.7318 -12.3351 -12.3320 -12.2981 -12.2974 -5.2236 -5.2232 -5.2065 -5.2031 -5.1983 -5.1861 -5.1837 -5.1798 -5.1677 -5.1589 -5.1395 -5.1235 -5.1066 -5.1062 -5.1047 -5.0898 -4.7738 -4.7641 -4.7538 -4.7501 -4.7268 -4.7267 -4.7010 -4.6991 -4.6645 -4.6644 -4.6551 -4.6273 -4.6130 -4.6015 -4.5805 -4.5649 -4.5526 -4.5420 -4.5182 -4.4970 -4.4843 -4.4784 -4.4746 -4.4697 2.2032 2.2055 2.9882 3.0038 3.8378 3.8435 4.0767 4.0818 7.1551 7.1629 7.5216 7.5258 8.4705 8.4784 9.3458 9.3848 10.8502 10.8635 10.9075 10.9137 11.9188 11.9305 12.6908 12.7261 12.7613 12.7953 13.2643 13.2676 13.8615 13.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 13201 PWs) bands (ev): -36.6136 -36.6136 -32.6658 -32.6658 -13.7366 -13.7321 -12.3308 -12.3243 -12.3076 -12.3067 -5.2385 -5.2250 -5.2167 -5.2045 -5.1958 -5.1917 -5.1873 -5.1739 -5.1723 -5.1641 -5.1334 -5.1146 -5.1080 -5.0989 -5.0983 -5.0881 -4.7683 -4.7592 -4.7506 -4.7326 -4.7306 -4.7211 -4.7089 -4.7010 -4.6821 -4.6609 -4.6535 -4.6465 -4.6178 -4.6098 -4.5980 -4.5725 -4.5705 -4.5367 -4.5105 -4.4869 -4.4674 -4.4660 -4.4604 -4.4540 2.1678 2.1713 3.2104 3.2241 3.7692 3.7703 4.8831 4.8895 6.0378 6.0392 7.4320 7.4415 7.7767 7.7781 8.1600 8.1793 11.6260 11.6272 12.3645 12.4282 12.4994 12.5147 12.6666 12.6948 13.2175 13.2198 13.6137 13.6269 14.9989 15.0410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1571 ( 13210 PWs) bands (ev): -36.6136 -36.6136 -32.6658 -32.6658 -13.7365 -13.7320 -12.3308 -12.3242 -12.3076 -12.3067 -5.2366 -5.2269 -5.2150 -5.2064 -5.1959 -5.1877 -5.1850 -5.1729 -5.1696 -5.1667 -5.1363 -5.1133 -5.1085 -5.1018 -5.0963 -5.0870 -4.7711 -4.7637 -4.7489 -4.7324 -4.7267 -4.7230 -4.7140 -4.7032 -4.6766 -4.6603 -4.6549 -4.6333 -4.6166 -4.6069 -4.5925 -4.5801 -4.5663 -4.5449 -4.5114 -4.4910 -4.4689 -4.4663 -4.4631 -4.4548 2.2525 2.2564 3.1671 3.1911 3.6638 3.6787 4.6236 4.6277 6.2407 6.2436 7.4101 7.4110 7.9794 7.9909 8.6519 8.6629 11.2411 11.2707 11.7840 11.8301 12.2677 12.2814 12.8255 12.8447 13.7430 13.7567 13.9634 13.9736 14.0226 14.0591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3141 ( 13234 PWs) bands (ev): -36.6137 -36.6137 -32.6658 -32.6658 -13.7365 -13.7320 -12.3308 -12.3242 -12.3075 -12.3066 -5.2332 -5.2304 -5.2113 -5.2102 -5.1959 -5.1841 -5.1777 -5.1769 -5.1711 -5.1641 -5.1396 -5.1146 -5.1065 -5.1004 -5.0996 -5.0851 -4.7740 -4.7671 -4.7484 -4.7296 -4.7254 -4.7252 -4.7158 -4.7069 -4.6697 -4.6592 -4.6581 -4.6194 -4.6153 -4.6021 -4.5932 -4.5784 -4.5633 -4.5588 -4.5124 -4.4954 -4.4708 -4.4663 -4.4658 -4.4557 2.3705 2.3751 3.0369 3.0583 3.6759 3.6860 4.3659 4.3700 6.7067 6.7150 6.8101 6.8206 8.6406 8.6513 9.4875 9.5140 10.3519 10.3556 11.0571 11.0810 12.2595 12.2598 13.1212 13.1387 13.3296 13.3453 14.0215 14.0465 14.4229 14.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2587 ev ! total energy = -782.64689641 Ry Harris-Foulkes estimate = -782.64689641 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -428.90346250 Ry hartree contribution = 276.12204080 Ry xc contribution = -195.73550172 Ry ewald contribution = -434.12997211 Ry smearing contrib. (-TS) = -0.00000088 Ry convergence has been achieved in 9 iterations Writing output data file LiYGa4.save init_run : 7.24s CPU 7.92s WALL ( 1 calls) electrons : 158.10s CPU 170.06s WALL ( 1 calls) Called by init_run: wfcinit : 6.30s CPU 6.76s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 131.95s CPU 141.89s WALL ( 10 calls) sum_band : 24.48s CPU 26.21s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.12s WALL ( 10 calls) newd : 1.12s CPU 1.16s WALL ( 10 calls) mix_rho : 0.06s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.18s WALL ( 504 calls) cegterg : 128.43s CPU 138.24s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.50s WALL ( 240 calls) addusdens : 0.53s CPU 0.56s WALL ( 10 calls) Called by *egterg: h_psi : 103.87s CPU 112.72s WALL ( 940 calls) s_psi : 3.38s CPU 3.48s WALL ( 940 calls) g_psi : 0.09s CPU 0.09s WALL ( 676 calls) cdiaghg : 13.48s CPU 13.63s WALL ( 892 calls) cegterg:over : 5.40s CPU 5.80s WALL ( 676 calls) cegterg:upda : 1.42s CPU 1.65s WALL ( 676 calls) cegterg:last : 0.76s CPU 0.85s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 96.98s CPU 104.90s WALL ( 940 calls) h_psi:vnl : 6.85s CPU 7.74s WALL ( 940 calls) add_vuspsi : 3.20s CPU 3.43s WALL ( 940 calls) General routines calbec : 5.05s CPU 5.91s WALL ( 1180 calls) fft : 0.38s CPU 0.43s WALL ( 192 calls) fftw : 117.61s CPU 125.03s WALL ( 245628 calls) Parallel routines fft_scatter : 114.32s CPU 97.01s WALL ( 245820 calls) PWSCF : 2m57.50s CPU 3m13.88s WALL This run was terminated on: 3:11:54 4Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=