Program PWSCF v.5.1.1 starts on 12Oct2015 at 0:54:59 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 19 5 1294 799 121 Max 29 20 6 1299 816 130 Sum 1309 955 283 62219 38827 5979 bravais-lattice index = 14 lattice parameter (alat) = 8.6143 a.u. unit-cell volume = 890.6357 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.614316 celldm(2)= 1.000000 celldm(3)= 1.608819 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 1.608819 ) 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 0.621574 ) PseudoPot. # 1 for Pb read from file: /home/autes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /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 Pb 14.00 207.20000 Pb( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8044093 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8044093 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8044093 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8044093 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8044093 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8044093 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2071914), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2071914), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2071914), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2071914), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2071914), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2071914), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2071914), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 62219 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 38827 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 210, 86) NL pseudopotentials 0.33 Mb ( 105, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1294) G-vector shells 0.00 Mb ( 631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 210, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.98934, renormalised to 72.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 81.6 secs per-process dynamical memory: 47.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.2 total cpu time spent up to now is 101.5 secs total energy = -682.68348318 Ry Harris-Foulkes estimate = -682.73327105 Ry estimated scf accuracy < 0.14032909 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.1 total cpu time spent up to now is 109.9 secs total energy = -682.69067699 Ry Harris-Foulkes estimate = -682.70694245 Ry estimated scf accuracy < 0.05462359 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 117.5 secs total energy = -682.69450078 Ry Harris-Foulkes estimate = -682.69907042 Ry estimated scf accuracy < 0.01737507 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 2.5 total cpu time spent up to now is 125.3 secs total energy = -682.69640503 Ry Harris-Foulkes estimate = -682.69646565 Ry estimated scf accuracy < 0.00165110 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 5.9 total cpu time spent up to now is 136.5 secs total energy = -682.69659101 Ry Harris-Foulkes estimate = -682.69657445 Ry estimated scf accuracy < 0.00021592 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 2.1 total cpu time spent up to now is 144.0 secs total energy = -682.69660893 Ry Harris-Foulkes estimate = -682.69660755 Ry estimated scf accuracy < 0.00001435 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 4.0 total cpu time spent up to now is 154.6 secs total energy = -682.69661118 Ry Harris-Foulkes estimate = -682.69661265 Ry estimated scf accuracy < 0.00000276 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 3.3 total cpu time spent up to now is 164.3 secs total energy = -682.69661163 Ry Harris-Foulkes estimate = -682.69661199 Ry estimated scf accuracy < 0.00000058 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 175.7 secs total energy = -682.69661180 Ry Harris-Foulkes estimate = -682.69661201 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 2.9 total cpu time spent up to now is 187.0 secs total energy = -682.69661187 Ry Harris-Foulkes estimate = -682.69661188 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-11, avg # of iterations = 3.8 total cpu time spent up to now is 197.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4867 PWs) bands (ev): -30.4107 -30.4107 -30.3933 -30.3933 -11.4537 -11.4537 -11.3901 -11.3901 -10.0850 -10.0850 -10.0016 -10.0016 -9.9673 -9.9673 -9.8992 -9.8992 -5.4529 -5.4529 -5.4456 -5.4456 -5.4221 -5.4221 -5.4146 -5.4146 -2.9330 -2.9330 -2.9279 -2.9279 -2.9216 -2.9216 -2.8890 -2.8890 -2.8767 -2.8767 -2.8704 -2.8704 2.2134 2.2134 3.7303 3.7303 7.6600 7.6600 8.7860 8.7860 8.7961 8.7961 8.9885 8.9885 8.9999 8.9999 9.1428 9.1428 9.3803 9.3803 9.3807 9.3807 9.4012 9.4012 9.5664 9.5664 9.7523 9.7523 11.1135 11.1135 11.4679 11.4679 12.2976 12.2976 13.0477 13.0477 13.2689 13.2689 13.2806 13.2806 13.8195 13.8195 13.9946 13.9946 13.9954 13.9954 14.3560 14.3560 14.6020 14.6021 15.0461 15.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2072 ( 4866 PWs) bands (ev): -30.4064 -30.4064 -30.3977 -30.3977 -11.4357 -11.4357 -11.4039 -11.4039 -10.0423 -10.0423 -9.9930 -9.9930 -9.9759 -9.9759 -9.9494 -9.9494 -5.4452 -5.4452 -5.4377 -5.4377 -5.4298 -5.4298 -5.4222 -5.4222 -2.9274 -2.9274 -2.9207 -2.9207 -2.9137 -2.9137 -2.8895 -2.8895 -2.8849 -2.8849 -2.8823 -2.8823 2.5037 2.5037 3.2271 3.2271 8.2977 8.2977 8.8452 8.8452 8.8795 8.8795 8.8991 8.8991 8.9521 8.9521 9.0402 9.0402 9.3773 9.3773 9.3788 9.3788 9.4132 9.4132 9.5037 9.5037 10.1035 10.1035 11.4488 11.4488 11.4658 11.4658 11.8386 11.8386 12.3792 12.3792 12.8367 12.8367 13.4063 13.4063 13.5591 13.5591 13.5726 13.5726 13.8752 13.8752 14.2792 14.2792 14.4028 14.4028 15.6879 15.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1925-0.0000 ( 4872 PWs) bands (ev): -30.4102 -30.4102 -30.3930 -30.3929 -11.4559 -11.4556 -11.3950 -11.3942 -10.0855 -10.0848 -10.0099 -10.0097 -9.9750 -9.9750 -9.9029 -9.9011 -5.4492 -5.4485 -5.4417 -5.4362 -5.4260 -5.4256 -5.4175 -5.4163 -2.9335 -2.9238 -2.9223 -2.9189 -2.9175 -2.9161 -2.8911 -2.8828 -2.8794 -2.8783 -2.8766 -2.8712 2.4727 2.4734 3.7538 3.7549 7.8592 7.9715 8.7393 8.7440 8.8208 8.8724 8.8731 8.9141 9.0495 9.0535 9.1469 9.1661 9.3636 9.3759 9.3916 9.4015 9.4164 9.4183 9.5819 9.5830 9.7137 9.7723 10.4048 10.5385 11.2339 11.2409 11.5159 11.5450 12.0777 12.1295 12.2434 12.2466 13.0002 13.0843 13.7384 13.7714 14.2108 14.2341 14.4879 14.7814 15.0869 15.1002 15.1791 15.2168 15.6214 15.6630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.2072 ( 4861 PWs) bands (ev): -30.4059 -30.4059 -30.3973 -30.3973 -11.4386 -11.4382 -11.4082 -11.4075 -10.0437 -10.0426 -10.0014 -10.0012 -9.9836 -9.9835 -9.9519 -9.9505 -5.4453 -5.4448 -5.4346 -5.4339 -5.4323 -5.4290 -5.4211 -5.4194 -2.9300 -2.9236 -2.9216 -2.9188 -2.9079 -2.9063 -2.8919 -2.8917 -2.8836 -2.8817 -2.8782 -2.8757 2.7326 2.7334 3.3546 3.3557 8.1769 8.2473 8.6490 8.6852 8.8644 8.8909 8.9551 8.9763 9.0080 9.0350 9.0919 9.1204 9.3649 9.3843 9.4005 9.4127 9.4519 9.4544 9.5305 9.5367 10.0661 10.1016 10.7005 10.7659 10.9137 11.0076 11.5491 11.5697 11.7693 11.9254 12.1528 12.1825 13.2043 13.2442 13.6476 13.6609 13.9437 13.9491 14.3997 14.4008 14.8271 14.8911 14.9527 15.0026 15.1418 15.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 4834 PWs) bands (ev): -30.4092 -30.4092 -30.3922 -30.3922 -11.4602 -11.4599 -11.4040 -11.4031 -10.0863 -10.0855 -10.0265 -10.0262 -9.9901 -9.9900 -9.9075 -9.9059 -5.4435 -5.4418 -5.4332 -5.4302 -5.4293 -5.4256 -5.4197 -5.4184 -2.9295 -2.9252 -2.9117 -2.9091 -2.9061 -2.9039 -2.8922 -2.8903 -2.8789 -2.8757 -2.8693 -2.8657 3.1267 3.1282 3.7979 3.7988 7.8439 8.0000 8.5392 8.5416 8.7979 8.8657 8.9697 9.0406 9.1309 9.1519 9.1805 9.2396 9.3076 9.3594 9.4100 9.4349 9.4437 9.4631 9.5427 9.5622 9.7073 9.7135 9.8546 9.9202 10.1819 10.4132 11.0498 11.1331 11.2656 11.3732 11.5623 11.5725 12.5505 12.5621 13.8789 13.9585 14.4213 14.6166 14.7367 14.7459 15.2067 15.2778 15.2921 15.3162 15.4705 15.4802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2240 0.1094 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 0.3849 0.2072 ( 4852 PWs) bands (ev): -30.4049 -30.4049 -30.3964 -30.3964 -11.4442 -11.4437 -11.4161 -11.4154 -10.0463 -10.0450 -10.0185 -10.0180 -9.9982 -9.9979 -9.9546 -9.9535 -5.4408 -5.4403 -5.4359 -5.4348 -5.4264 -5.4226 -5.4213 -5.4194 -2.9273 -2.9222 -2.9202 -2.9147 -2.9015 -2.8990 -2.8951 -2.8926 -2.8749 -2.8731 -2.8686 -2.8681 3.2904 3.2919 3.6272 3.6287 7.8436 7.9256 8.1376 8.1437 9.0005 9.0078 9.0585 9.0732 9.1157 9.1307 9.1599 9.1983 9.3671 9.4034 9.4170 9.4390 9.4826 9.5225 9.5580 9.5851 9.6505 9.6929 9.8676 9.9024 10.6259 10.8022 11.1521 11.1531 11.3377 11.3679 11.8652 11.8664 12.8258 12.8288 13.3370 13.3760 14.5332 14.5409 14.7207 14.7262 14.7558 14.7582 15.4008 15.4019 15.6884 15.7444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 4846 PWs) bands (ev): -30.4087 -30.4087 -30.3918 -30.3918 -11.4622 -11.4622 -11.4081 -11.4081 -10.0865 -10.0865 -10.0347 -10.0347 -9.9975 -9.9975 -9.9088 -9.9088 -5.4432 -5.4432 -5.4319 -5.4319 -5.4247 -5.4247 -5.4160 -5.4160 -2.9284 -2.9284 -2.9122 -2.9122 -2.9017 -2.9017 -2.8858 -2.8858 -2.8728 -2.8728 -2.8638 -2.8638 3.6559 3.6559 3.7393 3.7393 7.3017 7.3017 8.5541 8.5541 9.0686 9.0686 9.0991 9.0991 9.2086 9.2086 9.2776 9.2776 9.3120 9.3120 9.3956 9.3956 9.4711 9.4711 9.5269 9.5269 9.6181 9.6181 9.6476 9.6476 10.3202 10.3202 10.7244 10.7244 11.0659 11.0659 11.4080 11.4080 12.3954 12.3954 13.8620 13.8620 14.6339 14.6339 14.8004 14.8004 15.3077 15.3077 15.5096 15.5096 15.5859 15.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5774 0.2072 ( 4840 PWs) bands (ev): -30.4044 -30.4044 -30.3960 -30.3960 -11.4468 -11.4468 -11.4197 -11.4197 -10.0475 -10.0475 -10.0267 -10.0267 -10.0047 -10.0047 -9.9553 -9.9553 -5.4388 -5.4388 -5.4317 -5.4317 -5.4256 -5.4256 -5.4198 -5.4198 -2.9236 -2.9236 -2.9146 -2.9146 -2.9014 -2.9014 -2.8928 -2.8928 -2.8687 -2.8687 -2.8633 -2.8633 3.6953 3.6953 3.7361 3.7361 7.4305 7.4305 7.9583 7.9583 9.0656 9.0656 9.0815 9.0815 9.2066 9.2066 9.2335 9.2335 9.3448 9.3448 9.3728 9.3728 9.5030 9.5030 9.5540 9.5540 9.6063 9.6063 9.6238 9.6238 10.7627 10.7627 10.8785 10.8785 11.3242 11.3242 11.6508 11.6508 12.8051 12.8051 13.4666 13.4666 14.6547 14.6547 14.8466 14.8466 14.9377 14.9377 15.1998 15.1998 15.4453 15.4454 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 4851 PWs) bands (ev): -30.4094 -30.4094 -30.3924 -30.3923 -11.4591 -11.4588 -11.4018 -11.4008 -10.0860 -10.0851 -10.0220 -10.0220 -9.9866 -9.9863 -9.9068 -9.9049 -5.4439 -5.4405 -5.4346 -5.4320 -5.4295 -5.4270 -5.4196 -5.4195 -2.9312 -2.9179 -2.9152 -2.9118 -2.9083 -2.9064 -2.8932 -2.8887 -2.8820 -2.8770 -2.8729 -2.8668 2.9336 2.9348 3.7928 3.7944 8.0945 8.4043 8.4703 8.5147 8.6165 8.7984 8.9479 8.9801 9.1109 9.1282 9.2019 9.2343 9.3441 9.3748 9.3955 9.4116 9.4416 9.4698 9.5797 9.5855 9.7052 9.7957 9.9785 10.1139 10.3251 10.3417 10.6786 10.6996 11.5269 11.5708 11.9237 12.0202 12.7971 12.7978 14.0357 14.0459 14.4502 14.5192 14.6484 14.7584 15.1313 15.1947 15.2101 15.3064 15.3405 15.4012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.2072 ( 4858 PWs) bands (ev): -30.4052 -30.4052 -30.3966 -30.3966 -11.4428 -11.4423 -11.4142 -11.4134 -10.0454 -10.0440 -10.0139 -10.0137 -9.9949 -9.9945 -9.9545 -9.9531 -5.4431 -5.4423 -5.4344 -5.4335 -5.4285 -5.4258 -5.4195 -5.4192 -2.9297 -2.9236 -2.9166 -2.9136 -2.9045 -2.9005 -2.8938 -2.8913 -2.8797 -2.8743 -2.8726 -2.8708 3.1295 3.1308 3.5571 3.5589 8.0367 8.1241 8.2967 8.3294 8.9438 8.9444 9.0005 9.0087 9.1063 9.1139 9.1824 9.1980 9.3719 9.3920 9.4183 9.4378 9.4921 9.4945 9.5670 9.5737 9.8117 9.8127 10.0726 10.0837 10.5145 10.6702 10.9183 10.9331 11.4502 11.4773 11.8858 11.9443 13.1983 13.2382 13.7400 13.7677 13.9364 13.9472 14.4166 14.4366 15.0388 15.0574 15.5224 15.5402 15.6893 15.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.0000 ( 4832 PWs) bands (ev): -30.4087 -30.4087 -30.3918 -30.3918 -11.4623 -11.4622 -11.4081 -11.4077 -10.0863 -10.0859 -10.0341 -10.0338 -9.9980 -9.9977 -9.9102 -9.9092 -5.4416 -5.4388 -5.4335 -5.4295 -5.4275 -5.4241 -5.4193 -5.4175 -2.9301 -2.9175 -2.9144 -2.9060 -2.9049 -2.8969 -2.8945 -2.8895 -2.8744 -2.8737 -2.8646 -2.8635 3.5632 3.5648 3.8166 3.8173 7.6740 7.7221 8.3547 8.4314 8.8626 8.9161 8.9980 9.0577 9.1866 9.1917 9.2282 9.2813 9.3288 9.3430 9.3843 9.4477 9.4677 9.5139 9.5238 9.5497 9.6001 9.6516 9.6748 9.6973 9.8644 10.0978 10.4376 10.5750 11.1212 11.1489 11.2748 11.4748 13.0535 13.1294 13.9919 14.0847 14.5499 14.6263 14.7740 14.7851 15.0874 15.1172 15.3818 15.4172 15.4896 15.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.2072 ( 4838 PWs) bands (ev): -30.4044 -30.4044 -30.3960 -30.3960 -11.4469 -11.4467 -11.4197 -11.4194 -10.0467 -10.0460 -10.0263 -10.0261 -10.0055 -10.0052 -9.9569 -9.9561 -5.4406 -5.4393 -5.4311 -5.4292 -5.4267 -5.4256 -5.4201 -5.4188 -2.9261 -2.9195 -2.9129 -2.9095 -2.9029 -2.8988 -2.8964 -2.8905 -2.8718 -2.8703 -2.8661 -2.8648 3.6379 3.6394 3.7662 3.7672 7.7098 7.7462 8.0233 8.0461 8.9703 8.9877 9.0466 9.0756 9.1520 9.1606 9.2179 9.2390 9.3021 9.3161 9.4092 9.4488 9.4741 9.5045 9.5378 9.5557 9.5928 9.6206 9.6337 9.6457 10.1991 10.3055 10.6839 10.6994 11.1285 11.3520 11.6000 11.6403 13.1831 13.2572 13.5283 13.5858 14.4535 14.5047 14.9003 14.9156 15.0802 15.1107 15.2665 15.2865 15.4511 15.4656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 4830 PWs) bands (ev): -30.4084 -30.4084 -30.3916 -30.3916 -11.4634 -11.4634 -11.4100 -11.4100 -10.0859 -10.0859 -10.0376 -10.0369 -10.0022 -10.0019 -9.9118 -9.9118 -5.4398 -5.4398 -5.4286 -5.4286 -5.4241 -5.4241 -5.4236 -5.4180 -2.9276 -2.9123 -2.9123 -2.9091 -2.8986 -2.8986 -2.8948 -2.8948 -2.8729 -2.8666 -2.8666 -2.8623 3.8128 3.8128 3.8307 3.8332 7.8797 8.0105 8.3200 8.3200 8.4024 8.4024 9.0535 9.0535 9.1188 9.1188 9.1317 9.2180 9.2679 9.2679 9.3858 9.4376 9.4376 9.5377 9.5377 9.5525 9.5628 9.5628 9.6282 9.6658 9.6658 9.6905 10.7782 10.8725 10.8725 11.0921 11.3216 11.3216 13.6379 13.6379 14.1275 14.4177 14.4402 14.4402 14.5865 14.7126 14.7126 14.7301 14.8117 14.8117 15.9697 15.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.2072 ( 4836 PWs) bands (ev): -30.4042 -30.4042 -30.3958 -30.3958 -11.4483 -11.4483 -11.4213 -11.4213 -10.0457 -10.0457 -10.0303 -10.0298 -10.0095 -10.0092 -9.9586 -9.9586 -5.4394 -5.4394 -5.4294 -5.4294 -5.4234 -5.4234 -5.4223 -5.4195 -2.9219 -2.9123 -2.9111 -2.9111 -2.9009 -2.9009 -2.8931 -2.8931 -2.8714 -2.8672 -2.8672 -2.8658 3.8211 3.8211 3.8384 3.8397 7.8261 7.8856 8.1701 8.1701 8.6545 8.6545 9.0239 9.0239 9.0940 9.1053 9.1053 9.1195 9.2604 9.2604 9.4404 9.4404 9.4657 9.5163 9.5249 9.5249 9.6038 9.6038 9.6772 9.6908 9.7906 9.7906 10.5488 10.5488 11.1895 11.3653 11.4076 11.4076 13.5549 13.6410 13.6410 13.6613 14.0511 14.0511 14.8444 14.8444 15.2392 15.2553 15.3886 15.3886 16.0592 16.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5336 ev ! total energy = -682.69661188 Ry Harris-Foulkes estimate = -682.69661188 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.12035000 Ry hartree contribution = 151.17080171 Ry xc contribution = -189.92138318 Ry ewald contribution = -466.82563165 Ry smearing contrib. (-TS) = -0.00004876 Ry convergence has been achieved in 11 iterations Writing output data file YCuPb.save init_run : 6.22s CPU 29.51s WALL ( 1 calls) electrons : 112.47s CPU 116.14s WALL ( 1 calls) Called by init_run: wfcinit : 3.03s CPU 6.98s WALL ( 1 calls) potinit : 0.53s CPU 3.07s WALL ( 1 calls) Called by electrons: c_bands : 94.51s CPU 95.30s WALL ( 12 calls) sum_band : 12.39s CPU 13.21s WALL ( 12 calls) v_of_rho : 0.26s CPU 1.32s WALL ( 12 calls) v_h : 0.02s CPU 0.06s WALL ( 12 calls) v_xc : 0.23s CPU 0.60s WALL ( 12 calls) newd : 4.69s CPU 5.27s WALL ( 12 calls) mix_rho : 0.56s CPU 1.55s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 350 calls) cegterg : 91.36s CPU 91.97s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.73s WALL ( 168 calls) addusdens : 1.43s CPU 1.43s WALL ( 12 calls) Called by *egterg: h_psi : 42.11s CPU 43.68s WALL ( 712 calls) s_psi : 6.18s CPU 6.39s WALL ( 712 calls) g_psi : 0.06s CPU 0.07s WALL ( 530 calls) cdiaghg : 28.75s CPU 31.17s WALL ( 684 calls) cegterg:over : 7.36s CPU 7.24s WALL ( 530 calls) cegterg:upda : 1.52s CPU 1.63s WALL ( 530 calls) cegterg:last : 0.77s CPU 0.83s WALL ( 168 calls) Called by h_psi: h_psi:vloc : 30.84s CPU 31.18s WALL ( 712 calls) h_psi:vnl : 11.22s CPU 12.41s WALL ( 712 calls) add_vuspsi : 4.49s CPU 4.67s WALL ( 712 calls) General routines calbec : 9.11s CPU 9.88s WALL ( 880 calls) fft : 0.73s CPU 2.61s WALL ( 366 calls) ffts : 0.05s CPU 0.18s WALL ( 96 calls) fftw : 35.53s CPU 35.64s WALL ( 180136 calls) interpolate : 0.12s CPU 0.42s WALL ( 96 calls) Parallel routines fft_scatter : 23.18s CPU 22.83s WALL ( 180598 calls) PWSCF : 2m 9.19s CPU 3m26.46s WALL This run was terminated on: 0:58:21 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=