Program PWSCF v.5.1.1 starts on 3Nov2015 at 22:52: 3 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 138 55 15 4388 1112 169 Max 139 56 16 4391 1126 174 Sum 6625 2677 757 210695 53659 8213 bravais-lattice index = 14 lattice parameter (alat) = 14.6416 a.u. unit-cell volume = 1315.9925 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 448.0000 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)= 14.641597 celldm(2)= 1.000000 celldm(3)= 0.484125 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 0.484125 ) 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 2.065583 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Tl 13.00 204.38330 Tl( 1.00) Pd 10.00 106.42000 Pd( 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 [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 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2950832), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5901664), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8852496), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2950832), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5901664), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8852496), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2950832), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5901664), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8852496), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2950832), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5901664), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8852496), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 210695 G-vectors FFT dimensions: ( 100, 100, 48) Smooth grid: 53659 G-vectors FFT dimensions: ( 64, 64, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 288, 122) NL pseudopotentials 0.67 Mb ( 144, 306) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4390) G-vector shells 0.02 Mb ( 2107) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 288, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 1.14 Mb ( 306, 2, 122) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 101.98013, renormalised to 102.00000 Starting wfc are 186 randomized atomic wfcs total cpu time spent up to now is 50.1 secs per-process dynamical memory: 77.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 = 2.64E-04, avg # of iterations = 2.1 total cpu time spent up to now is 88.0 secs total energy = -803.57362024 Ry Harris-Foulkes estimate = -803.69789140 Ry estimated scf accuracy < 0.32875588 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 2.8 total cpu time spent up to now is 109.5 secs total energy = -803.59114584 Ry Harris-Foulkes estimate = -803.63810497 Ry estimated scf accuracy < 0.17676673 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 130.8 secs total energy = -803.52689715 Ry Harris-Foulkes estimate = -803.67867413 Ry estimated scf accuracy < 6.27970071 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 151.4 secs total energy = -803.60808917 Ry Harris-Foulkes estimate = -803.62090862 Ry estimated scf accuracy < 0.14579023 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 168.7 secs total energy = -803.61146256 Ry Harris-Foulkes estimate = -803.61305664 Ry estimated scf accuracy < 0.00957158 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-06, avg # of iterations = 4.4 total cpu time spent up to now is 194.6 secs total energy = -803.61232377 Ry Harris-Foulkes estimate = -803.61242686 Ry estimated scf accuracy < 0.00122548 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 6.0 total cpu time spent up to now is 221.1 secs total energy = -803.61238848 Ry Harris-Foulkes estimate = -803.61243107 Ry estimated scf accuracy < 0.00034788 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 2.0 total cpu time spent up to now is 238.4 secs total energy = -803.61242527 Ry Harris-Foulkes estimate = -803.61242421 Ry estimated scf accuracy < 0.00002550 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.2 total cpu time spent up to now is 262.1 secs total energy = -803.61242949 Ry Harris-Foulkes estimate = -803.61243030 Ry estimated scf accuracy < 0.00001102 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 280.9 secs total energy = -803.61243035 Ry Harris-Foulkes estimate = -803.61243093 Ry estimated scf accuracy < 0.00000573 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-09, avg # of iterations = 1.7 total cpu time spent up to now is 297.6 secs total energy = -803.61243066 Ry Harris-Foulkes estimate = -803.61243063 Ry estimated scf accuracy < 0.00000040 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-10, avg # of iterations = 3.2 total cpu time spent up to now is 317.7 secs total energy = -803.61243072 Ry Harris-Foulkes estimate = -803.61243070 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 2.9 total cpu time spent up to now is 338.6 secs total energy = -803.61243074 Ry Harris-Foulkes estimate = -803.61243074 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 356.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6711 PWs) bands (ev): -29.4302 -29.4302 -29.4226 -29.4226 -29.4226 -29.4226 -10.4176 -10.4176 -10.4171 -10.4171 -10.3777 -10.3777 -9.0327 -9.0327 -9.0289 -9.0289 -8.9726 -8.9726 -8.9331 -8.9331 -8.9082 -8.9082 -8.9049 -8.9049 0.6019 0.6019 0.6333 0.6333 0.7038 0.7038 0.7406 0.7406 0.7457 0.7457 0.7557 0.7557 2.5532 2.5532 2.6870 2.6870 2.7758 2.7758 2.7899 2.7899 2.8084 2.8084 2.8913 2.8913 2.9574 2.9574 2.9599 2.9599 2.9648 2.9648 4.0704 4.0704 6.5610 6.5610 6.5659 6.5659 8.5423 8.5423 9.4049 9.4049 9.5417 9.5417 9.7304 9.7304 9.8114 9.8114 9.8678 9.8678 9.9762 9.9762 10.1272 10.1272 10.1675 10.1675 10.2488 10.2488 10.4492 10.4492 10.4922 10.4922 10.5323 10.5323 10.5993 10.5993 10.8389 10.8389 10.9567 10.9567 11.0247 11.0247 11.1576 11.1576 11.3432 11.3432 14.0680 14.0680 14.1915 14.1915 14.3954 14.3954 14.7670 14.7670 14.8607 14.8607 15.1753 15.1753 15.2003 15.2003 15.7756 15.7756 15.8982 15.8982 16.0257 16.0257 16.0297 16.0297 16.4904 16.4904 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2951 ( 6729 PWs) bands (ev): -29.4277 -29.4277 -29.4204 -29.4204 -29.4203 -29.4203 -10.4251 -10.4246 -10.4241 -10.4241 -10.3874 -10.3874 -9.0317 -9.0317 -9.0233 -9.0233 -8.9850 -8.9849 -8.9591 -8.9591 -8.9314 -8.9314 -8.9196 -8.9188 0.6164 0.6164 0.6295 0.6578 0.7062 0.7062 0.7271 0.7386 0.7386 0.7596 0.7691 0.7691 2.5660 2.5660 2.7110 2.7192 2.7693 2.7693 2.7888 2.7888 2.8367 2.8367 2.9078 2.9130 2.9380 2.9380 2.9513 2.9566 2.9821 2.9821 4.3120 4.3120 6.6134 6.6166 6.6166 6.6182 8.7814 8.7814 9.3863 9.4852 9.5489 9.5489 9.5659 9.5659 9.8499 9.9774 9.9774 9.9984 10.0406 10.0406 10.0697 10.1119 10.2460 10.2460 10.3200 10.3200 10.3767 10.4155 10.4872 10.4961 10.4961 10.5163 10.5163 10.5922 10.8882 10.9043 10.9956 10.9956 11.0751 11.0751 11.0975 11.4412 11.5696 11.5696 13.8384 13.8384 14.2075 14.2075 14.2448 14.3293 14.8854 14.8854 14.9696 14.9823 15.0478 15.0478 15.0627 15.0627 15.3184 15.3184 15.4430 15.4508 15.4508 15.4726 16.0654 16.0654 16.3693 16.3693 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5902 ( 6765 PWs) bands (ev): -29.4221 -29.4221 -29.4153 -29.4153 -29.4152 -29.4152 -10.4439 -10.4433 -10.4404 -10.4404 -10.4110 -10.4110 -9.0413 -9.0413 -9.0303 -9.0298 -9.0249 -9.0249 -9.0003 -9.0003 -8.9758 -8.9758 -8.9241 -8.9237 0.6390 0.6465 0.6465 0.6872 0.7120 0.7120 0.7130 0.7441 0.7441 0.7644 0.7804 0.7804 2.6000 2.6000 2.7523 2.7523 2.7589 2.7738 2.8019 2.8019 2.8436 2.8436 2.8940 2.9233 2.9687 2.9687 2.9847 2.9948 2.9948 2.9952 5.0157 5.0157 6.7448 6.7448 6.7482 6.7539 9.3132 9.3409 9.3409 9.4332 9.4920 9.4920 9.7956 9.7956 9.8270 10.0030 10.0209 10.0209 10.1254 10.1326 10.1470 10.1470 10.2508 10.2616 10.2616 10.2785 10.4275 10.4275 10.4541 10.5203 10.5203 10.5295 10.6175 10.6175 10.8413 10.8413 10.8947 10.9597 11.1254 11.1254 11.8371 12.0063 12.0063 12.2704 12.3308 12.3308 13.6559 13.6559 13.7342 13.8421 14.1972 14.1972 14.6509 14.6509 15.2393 15.2393 15.2568 15.2725 15.4415 15.4415 15.4419 15.4572 15.7612 15.7612 16.1940 16.1941 16.2424 16.2487 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8852 ( 6663 PWs) bands (ev): -29.4175 -29.4175 -29.4112 -29.4112 -29.4111 -29.4111 -10.4602 -10.4599 -10.4551 -10.4551 -10.4317 -10.4317 -9.0708 -9.0705 -9.0700 -9.0700 -9.0627 -9.0627 -8.9940 -8.9940 -8.9869 -8.9869 -8.9205 -8.9203 0.6559 0.6741 0.6741 0.6760 0.7085 0.7085 0.7343 0.7529 0.7529 0.7551 0.7803 0.7803 2.6413 2.6413 2.7139 2.7139 2.7792 2.7972 2.7978 2.7978 2.8580 2.8580 2.8868 2.9062 3.0025 3.0025 3.0147 3.0147 3.0506 3.0526 5.9335 5.9335 6.8657 6.8657 6.8707 6.8782 9.0379 9.0379 9.5060 9.5556 9.6117 9.6117 9.8113 9.8643 9.8643 9.9023 9.9816 9.9816 10.0638 10.0741 10.0741 10.0897 10.1227 10.2214 10.3162 10.3162 10.4047 10.4256 10.4256 10.5199 10.5970 10.5970 10.8815 10.8815 10.8947 10.9439 11.1322 11.1322 11.3121 11.3121 11.3842 11.3842 12.4212 12.6863 12.6863 12.8610 12.9505 12.9505 13.0994 13.2131 13.2131 13.2704 14.1217 14.1217 15.5026 15.5026 15.5088 15.5253 15.6389 15.6504 15.6504 15.6742 16.0584 16.1039 16.1039 16.1160 16.1718 16.1718 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 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 0.2887-0.0000 ( 6753 PWs) bands (ev): -29.4293 -29.4293 -29.4236 -29.4236 -29.4226 -29.4226 -10.4170 -10.4166 -10.4126 -10.4121 -10.3831 -10.3831 -9.0318 -9.0284 -9.0234 -9.0191 -8.9777 -8.9765 -8.9328 -8.9323 -8.9143 -8.9131 -8.9072 -8.9066 0.6014 0.6017 0.6283 0.6289 0.7030 0.7033 0.7366 0.7419 0.7447 0.7508 0.7586 0.7600 2.5498 2.5501 2.6849 2.6854 2.7726 2.7746 2.7793 2.7813 2.8129 2.8130 2.8998 2.9001 2.9601 2.9604 2.9640 2.9649 2.9772 2.9780 4.2257 4.2258 6.2113 6.2217 6.4732 6.4867 8.6729 8.6960 9.3038 9.3348 9.4446 9.4479 9.6482 9.6663 9.7729 9.7772 9.9085 9.9380 10.0046 10.0208 10.1209 10.1513 10.1623 10.1676 10.2871 10.2969 10.3651 10.3780 10.4085 10.4210 10.5030 10.5188 10.6205 10.6547 10.6727 10.7106 10.7527 10.7557 11.1729 11.2195 11.8192 11.9257 12.2017 12.2910 13.2004 13.2870 13.8546 13.9845 14.5001 14.5538 14.6278 14.6625 14.7155 14.7471 15.0482 15.0619 15.1975 15.2131 15.7143 15.8352 16.0027 16.1415 16.1448 16.1460 16.2741 16.2776 16.7719 16.7767 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2951 ( 6725 PWs) bands (ev): -29.4268 -29.4268 -29.4213 -29.4213 -29.4204 -29.4204 -10.4244 -10.4240 -10.4199 -10.4194 -10.3924 -10.3922 -9.0302 -9.0265 -9.0198 -9.0143 -8.9863 -8.9844 -8.9597 -8.9592 -8.9357 -8.9351 -8.9254 -8.9245 0.6152 0.6173 0.6267 0.6548 0.7053 0.7059 0.7267 0.7436 0.7443 0.7531 0.7669 0.7719 2.5635 2.5643 2.7136 2.7146 2.7671 2.7705 2.7813 2.7854 2.8351 2.8377 2.9119 2.9141 2.9425 2.9438 2.9603 2.9671 2.9828 2.9846 4.4582 4.4593 6.3183 6.3273 6.5418 6.5526 8.9140 8.9353 9.3040 9.3717 9.5604 9.5732 9.6063 9.6358 9.8246 9.9026 9.9262 9.9699 9.9789 10.0269 10.0987 10.1145 10.1757 10.2325 10.2580 10.3007 10.3304 10.3888 10.4280 10.4369 10.4497 10.5113 10.5528 10.6160 10.6805 10.7534 10.7954 10.8660 11.1625 11.2300 11.9641 12.1177 12.3253 12.4151 13.2228 13.2794 13.7370 13.8839 13.9452 14.1017 14.6605 14.6754 14.7222 14.7388 15.0596 15.1112 15.1234 15.1513 15.3830 15.4108 15.5712 15.6422 15.9446 16.0110 16.3906 16.4239 16.6554 16.6753 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9959 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5902 ( 6702 PWs) bands (ev): -29.4212 -29.4212 -29.4161 -29.4161 -29.4153 -29.4153 -10.4426 -10.4423 -10.4375 -10.4373 -10.4149 -10.4147 -9.0404 -9.0377 -9.0328 -9.0299 -9.0182 -9.0172 -9.0020 -8.9996 -8.9763 -8.9734 -8.9337 -8.9329 0.6378 0.6467 0.6490 0.6857 0.7074 0.7086 0.7188 0.7438 0.7460 0.7621 0.7775 0.7838 2.6012 2.6035 2.7406 2.7450 2.7534 2.7810 2.7996 2.8000 2.8480 2.8498 2.8944 2.9196 2.9653 2.9663 2.9906 2.9937 3.0012 3.0039 5.1200 5.1219 6.5851 6.5932 6.7143 6.7251 9.2454 9.3400 9.4253 9.4637 9.4971 9.5200 9.8050 9.8181 9.8847 9.9489 9.9869 10.0267 10.0332 10.1298 10.1503 10.1787 10.2167 10.2336 10.2491 10.2697 10.3297 10.3753 10.4205 10.4799 10.5304 10.5602 10.6125 10.6186 10.7479 10.7889 10.9088 11.0035 11.1938 11.2752 12.0496 12.1102 12.3124 12.5108 12.7573 12.7691 13.1624 13.2654 13.5300 13.6082 14.0292 14.0461 14.4148 14.4437 15.0571 15.0645 15.2326 15.2593 15.5554 15.5918 15.6964 15.7379 15.7916 15.8274 16.1115 16.1551 16.2780 16.2942 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 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 0.0000 0.0000 k = 0.0000 0.2887 0.8852 ( 6689 PWs) bands (ev): -29.4167 -29.4167 -29.4120 -29.4120 -29.4112 -29.4112 -10.4588 -10.4587 -10.4532 -10.4531 -10.4347 -10.4346 -9.0712 -9.0701 -9.0697 -9.0681 -9.0614 -9.0609 -8.9957 -8.9911 -8.9841 -8.9791 -8.9301 -8.9294 0.6536 0.6725 0.6758 0.6762 0.7002 0.7023 0.7434 0.7485 0.7498 0.7628 0.7817 0.7840 2.6478 2.6493 2.7065 2.7081 2.7678 2.7879 2.7927 2.7970 2.8633 2.8648 2.8859 2.9031 3.0078 3.0083 3.0153 3.0161 3.0529 3.0550 5.9424 5.9432 6.8447 6.8491 6.8811 6.8898 9.1165 9.1273 9.4136 9.5034 9.5401 9.6128 9.7456 9.7596 9.7981 9.9002 9.9063 9.9565 9.9790 10.0395 10.1620 10.1855 10.2059 10.2441 10.2669 10.3009 10.3170 10.4176 10.4750 10.5433 10.6025 10.6563 10.8699 10.9035 11.0879 11.1764 11.2565 11.2699 11.3972 11.4793 11.5365 11.6203 12.1350 12.2214 12.5590 12.6115 12.8746 12.9417 13.1125 13.2272 13.2768 13.3379 13.7792 13.7838 15.1638 15.1904 15.4918 15.4975 15.7516 15.7771 15.7922 15.8083 15.9605 15.9816 16.0551 16.0796 16.2385 16.3009 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9966 0.7654 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 = 0.0000-0.5774 0.0000 ( 6708 PWs) bands (ev): -29.4276 -29.4276 -29.4251 -29.4251 -29.4227 -29.4227 -10.4163 -10.4163 -10.4037 -10.4037 -10.3920 -10.3920 -9.0288 -9.0288 -9.0056 -9.0056 -8.9889 -8.9889 -8.9295 -8.9295 -8.9216 -8.9216 -8.9081 -8.9081 0.6014 0.6014 0.6238 0.6238 0.7026 0.7026 0.7368 0.7368 0.7543 0.7543 0.7596 0.7596 2.5462 2.5462 2.6829 2.6829 2.7723 2.7723 2.7745 2.7745 2.8165 2.8165 2.9060 2.9060 2.9632 2.9632 2.9678 2.9678 2.9913 2.9913 4.4419 4.4419 5.8254 5.8254 6.4087 6.4087 8.7960 8.7960 9.2166 9.2166 9.4012 9.4012 9.6387 9.6387 9.6756 9.6756 10.0218 10.0218 10.1032 10.1032 10.1161 10.1161 10.2245 10.2245 10.2879 10.2879 10.3476 10.3476 10.3962 10.3962 10.4441 10.4441 10.4795 10.4795 10.6885 10.6885 10.8438 10.8438 11.6148 11.6148 12.2750 12.2750 12.9125 12.9125 13.1391 13.1391 13.3027 13.3027 14.2849 14.2849 14.5400 14.5400 14.6238 14.6238 14.7560 14.7560 15.3049 15.3049 15.7887 15.7887 16.2123 16.2123 16.5232 16.5232 16.5458 16.5459 16.6254 16.6255 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 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 0.0000 0.0000 k = 0.0000-0.5774 0.2951 ( 6712 PWs) bands (ev): -29.4252 -29.4252 -29.4228 -29.4228 -29.4204 -29.4204 -10.4239 -10.4236 -10.4118 -10.4116 -10.4007 -10.4001 -9.0272 -9.0254 -9.0059 -9.0032 -8.9913 -8.9911 -8.9567 -8.9544 -8.9457 -8.9456 -8.9290 -8.9277 0.6139 0.6185 0.6248 0.6508 0.7047 0.7056 0.7269 0.7471 0.7496 0.7526 0.7629 0.7717 2.5609 2.5626 2.7088 2.7186 2.7605 2.7691 2.7779 2.7850 2.8353 2.8396 2.9118 2.9153 2.9452 2.9492 2.9732 2.9760 2.9843 2.9868 4.6546 4.6574 5.9887 5.9936 6.4827 6.4890 8.9730 8.9735 9.3961 9.4132 9.4341 9.4540 9.6843 9.7292 9.7823 9.8237 9.8666 9.9064 10.0413 10.0641 10.1173 10.1484 10.2082 10.2362 10.2595 10.2893 10.2918 10.3554 10.3794 10.3915 10.4207 10.4709 10.5053 10.5502 10.6341 10.6962 10.8057 10.8502 11.7152 11.7569 12.2086 12.2433 12.7439 12.8906 13.1996 13.2634 13.3746 13.5011 13.7932 13.8534 14.4142 14.4465 14.5152 14.5332 14.8744 14.9309 15.0599 15.1418 15.4694 15.4983 15.9800 16.1382 16.2925 16.3221 16.4865 16.5129 16.5413 16.6032 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.1808 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 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5902 ( 6710 PWs) bands (ev): -29.4198 -29.4198 -29.4175 -29.4175 -29.4153 -29.4153 -10.4421 -10.4420 -10.4315 -10.4309 -10.4214 -10.4206 -9.0385 -9.0358 -9.0289 -9.0250 -9.0220 -9.0197 -8.9966 -8.9914 -8.9730 -8.9720 -8.9471 -8.9459 0.6364 0.6470 0.6513 0.6840 0.7048 0.7067 0.7225 0.7422 0.7477 0.7621 0.7744 0.7854 2.6024 2.6074 2.7295 2.7422 2.7457 2.7888 2.7963 2.7967 2.8512 2.8570 2.8960 2.9154 2.9600 2.9611 2.9899 3.0019 3.0091 3.0110 5.2475 5.2515 6.4073 6.4179 6.6827 6.6989 9.1530 9.2184 9.4497 9.5354 9.6155 9.6492 9.7790 9.8369 9.8777 9.8898 9.9092 9.9795 10.0361 10.0806 10.1423 10.2050 10.2345 10.2508 10.2618 10.2660 10.3404 10.3516 10.4344 10.4550 10.5002 10.5052 10.5542 10.5679 10.7663 10.7677 10.8619 10.9586 11.7916 11.9105 11.9654 12.0214 12.2704 12.4647 12.6462 12.7986 13.2957 13.3299 13.5562 13.5599 13.8156 13.8733 14.2922 14.3360 14.8489 14.8503 15.4214 15.4383 15.5302 15.5555 15.6501 15.6736 15.9254 15.9384 16.0552 16.0841 16.1099 16.2037 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.8546 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 0.0000 0.0000 k = 0.0000-0.5774 0.8852 ( 6690 PWs) bands (ev): -29.4154 -29.4154 -29.4133 -29.4133 -29.4112 -29.4112 -10.4582 -10.4582 -10.4487 -10.4484 -10.4395 -10.4392 -9.0712 -9.0707 -9.0660 -9.0652 -9.0624 -9.0613 -8.9944 -8.9933 -8.9702 -8.9699 -8.9441 -8.9438 0.6513 0.6709 0.6762 0.6780 0.6937 0.6978 0.7448 0.7453 0.7537 0.7686 0.7815 0.7872 2.6537 2.6584 2.7001 2.7017 2.7577 2.7869 2.7889 2.7898 2.8661 2.8663 2.8876 2.9022 3.0003 3.0010 3.0279 3.0282 3.0537 3.0595 5.9502 5.9517 6.8247 6.8317 6.8921 6.9048 9.1533 9.1715 9.3743 9.5020 9.5058 9.5829 9.5916 9.6536 9.7765 9.8936 9.9633 10.0360 10.0568 10.0780 10.1378 10.1423 10.2083 10.2447 10.3103 10.3160 10.4179 10.4500 10.4586 10.4893 10.5894 10.6002 10.9674 11.0049 11.0824 11.1389 11.3000 11.3191 11.5896 11.6398 11.6554 11.7320 12.2282 12.2485 12.4162 12.5192 12.5806 12.6340 13.1287 13.2380 13.3411 13.4470 13.5048 13.5119 14.8847 14.8964 15.2674 15.2896 15.6483 15.6636 15.7725 15.8206 15.8291 15.8582 15.9813 16.0136 16.3898 16.3929 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.7206 0.0011 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 = 0.2500 0.4330-0.0000 ( 6708 PWs) bands (ev): -29.4276 -29.4276 -29.4251 -29.4251 -29.4227 -29.4227 -10.4158 -10.4158 -10.4045 -10.4045 -10.3916 -10.3916 -9.0272 -9.0272 -9.0087 -9.0087 -8.9875 -8.9875 -8.9299 -8.9299 -8.9202 -8.9202 -8.9090 -8.9090 0.6013 0.6013 0.6237 0.6237 0.7029 0.7029 0.7373 0.7373 0.7531 0.7531 0.7603 0.7603 2.5459 2.5459 2.6829 2.6829 2.7693 2.7693 2.7779 2.7779 2.8158 2.8158 2.9068 2.9068 2.9652 2.9652 2.9677 2.9677 2.9893 2.9893 4.4334 4.4334 5.9745 5.9745 6.2250 6.2250 8.9616 8.9616 9.1390 9.1390 9.3746 9.3746 9.6191 9.6191 9.6962 9.6962 10.0179 10.0179 10.0791 10.0791 10.1798 10.1798 10.2153 10.2153 10.2692 10.2692 10.3554 10.3554 10.3947 10.3947 10.4255 10.4255 10.5715 10.5715 10.6322 10.6322 11.0135 11.0135 11.3647 11.3647 12.0966 12.0966 12.8274 12.8274 13.0914 13.0914 13.6672 13.6672 14.4137 14.4137 14.4822 14.4822 14.6393 14.6393 14.7837 14.7837 15.3033 15.3033 15.7378 15.7378 16.2232 16.2232 16.4568 16.4568 16.5729 16.5730 16.7164 16.7164 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2951 ( 6709 PWs) bands (ev): -29.4252 -29.4252 -29.4228 -29.4228 -29.4204 -29.4204 -10.4235 -10.4234 -10.4124 -10.4122 -10.4003 -10.4000 -9.0256 -9.0234 -9.0082 -9.0081 -8.9901 -8.9896 -8.9563 -8.9556 -8.9440 -8.9433 -8.9296 -8.9294 0.6151 0.6176 0.6243 0.6508 0.7049 0.7056 0.7273 0.7463 0.7507 0.7512 0.7649 0.7703 2.5614 2.5622 2.7090 2.7187 2.7611 2.7654 2.7811 2.7839 2.8358 2.8384 2.9118 2.9158 2.9480 2.9489 2.9743 2.9744 2.9842 2.9858 4.6485 4.6497 6.1178 6.1181 6.3360 6.3368 9.1429 9.1606 9.2033 9.2414 9.4804 9.4819 9.6728 9.6743 9.7781 9.8069 9.9504 9.9890 9.9935 10.0369 10.1397 10.1444 10.1931 10.2217 10.2326 10.2834 10.3092 10.3271 10.3859 10.4000 10.4703 10.4801 10.5405 10.5928 10.6189 10.6398 11.0960 11.0975 11.3325 11.3547 12.1853 12.2078 12.7357 12.8958 13.1246 13.1358 13.5805 13.6609 13.8755 13.9388 14.4656 14.4880 14.5666 14.5784 14.9360 14.9539 15.0504 15.0518 15.3110 15.3507 15.9781 15.9794 16.2840 16.2903 16.6082 16.6446 16.7769 16.8290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5902 ( 6714 PWs) bands (ev): -29.4198 -29.4198 -29.4175 -29.4175 -29.4153 -29.4153 -10.4420 -10.4419 -10.4314 -10.4313 -10.4212 -10.4207 -9.0354 -9.0344 -9.0314 -9.0288 -9.0211 -9.0193 -8.9976 -8.9921 -8.9706 -8.9704 -8.9475 -8.9472 0.6363 0.6478 0.6502 0.6840 0.7054 0.7060 0.7231 0.7446 0.7457 0.7610 0.7773 0.7830 2.6037 2.6061 2.7361 2.7370 2.7452 2.7868 2.7961 2.7968 2.8535 2.8561 2.8953 2.9144 2.9609 2.9618 2.9920 3.0015 3.0089 3.0094 5.2451 5.2470 6.4811 6.4839 6.6125 6.6201 9.2085 9.3075 9.4089 9.4500 9.5874 9.6188 9.8036 9.8054 9.8698 9.8726 9.9303 9.9367 10.0752 10.0755 10.1252 10.1695 10.2313 10.2473 10.2719 10.2929 10.3753 10.3849 10.4278 10.4698 10.5024 10.5333 10.5739 10.6029 10.7091 10.7142 11.2480 11.2769 11.2982 11.3154 11.9833 12.0049 12.5876 12.7254 12.8475 12.9123 13.1055 13.1321 13.3513 13.5607 13.8897 13.9286 14.1124 14.1184 15.1026 15.1057 15.2585 15.2772 15.5729 15.5851 15.8574 15.8905 15.9110 15.9124 16.0584 16.0737 16.2806 16.2941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5501 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 0.0000 k = 0.2500 0.4330 0.8852 ( 6690 PWs) bands (ev): -29.4154 -29.4154 -29.4133 -29.4133 -29.4112 -29.4112 -10.4583 -10.4583 -10.4484 -10.4484 -10.4395 -10.4393 -9.0698 -9.0697 -9.0674 -9.0672 -9.0619 -9.0608 -8.9951 -8.9939 -8.9688 -8.9687 -8.9447 -8.9446 0.6514 0.6712 0.6767 0.6772 0.6946 0.6969 0.7447 0.7456 0.7532 0.7684 0.7833 0.7856 2.6547 2.6562 2.7012 2.7030 2.7568 2.7860 2.7887 2.7905 2.8687 2.8692 2.8848 2.8986 3.0011 3.0014 3.0278 3.0288 3.0533 3.0596 5.9500 5.9508 6.8424 6.8427 6.8794 6.8883 9.2068 9.2346 9.3194 9.4075 9.5121 9.5173 9.6376 9.6945 9.7690 9.8039 9.9807 10.0140 10.0830 10.0847 10.1618 10.1675 10.2149 10.2299 10.3122 10.3263 10.3824 10.4558 10.4773 10.4827 10.6207 10.6501 10.9807 10.9882 11.1392 11.1602 11.3011 11.3130 11.5959 11.6004 11.6692 11.6835 12.1821 12.2674 12.3362 12.3718 12.6226 12.6361 13.1870 13.2753 13.4217 13.4513 13.5656 13.5779 14.7913 14.8128 15.1656 15.1728 15.6415 15.6629 15.7088 15.7232 15.9562 15.9589 16.0692 16.0701 16.4459 16.4468 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.0068 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3540 ev ! total energy = -803.61243075 Ry Harris-Foulkes estimate = -803.61243074 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.94824445 Ry hartree contribution = 123.91518253 Ry xc contribution = -215.74645750 Ry ewald contribution = -628.83267264 Ry smearing contrib. (-TS) = -0.00023870 Ry convergence has been achieved in 14 iterations Writing output data file YTlPd.save init_run : 16.44s CPU 26.61s WALL ( 1 calls) electrons : 298.40s CPU 305.98s WALL ( 1 calls) Called by init_run: wfcinit : 7.33s CPU 8.16s WALL ( 1 calls) potinit : 0.88s CPU 1.70s WALL ( 1 calls) Called by electrons: c_bands : 241.71s CPU 247.15s WALL ( 15 calls) sum_band : 39.28s CPU 39.74s WALL ( 15 calls) v_of_rho : 0.72s CPU 1.21s WALL ( 15 calls) v_h : 0.02s CPU 0.03s WALL ( 15 calls) v_xc : 0.69s CPU 0.83s WALL ( 15 calls) newd : 17.68s CPU 17.87s WALL ( 15 calls) mix_rho : 0.37s CPU 1.23s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.40s WALL ( 496 calls) cegterg : 233.41s CPU 238.63s WALL ( 240 calls) Called by sum_band: sum_band:bec : 5.15s CPU 5.22s WALL ( 240 calls) addusdens : 7.76s CPU 7.77s WALL ( 15 calls) Called by *egterg: h_psi : 104.31s CPU 106.20s WALL ( 933 calls) s_psi : 19.41s CPU 19.47s WALL ( 933 calls) g_psi : 0.16s CPU 0.16s WALL ( 677 calls) cdiaghg : 74.03s CPU 74.58s WALL ( 901 calls) cegterg:over : 17.38s CPU 17.28s WALL ( 677 calls) cegterg:upda : 4.44s CPU 4.52s WALL ( 677 calls) cegterg:last : 2.83s CPU 2.85s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 70.62s CPU 71.32s WALL ( 933 calls) h_psi:vnl : 33.50s CPU 34.64s WALL ( 933 calls) add_vuspsi : 14.32s CPU 14.88s WALL ( 933 calls) General routines calbec : 27.11s CPU 27.67s WALL ( 1173 calls) fft : 1.09s CPU 2.04s WALL ( 459 calls) ffts : 0.07s CPU 0.07s WALL ( 120 calls) fftw : 80.45s CPU 80.93s WALL ( 333156 calls) interpolate : 0.28s CPU 0.29s WALL ( 120 calls) Parallel routines fft_scatter : 53.27s CPU 52.12s WALL ( 333735 calls) PWSCF : 5m27.47s CPU 6m 9.43s WALL This run was terminated on: 22:58:12 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=