Program PWSCF v.5.1.1 starts on 11Nov2015 at 19:11:26 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 128 46 13 4584 988 153 Max 129 47 14 4587 1005 156 Sum 6181 2233 649 220097 47721 7409 bravais-lattice index = 14 lattice parameter (alat) = 12.4779 a.u. unit-cell volume = 942.7314 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 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)= 12.477861 celldm(2)= 1.000000 celldm(3)= 0.560321 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 0.560321 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.784691 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ti 12.00 47.86700 Ti( 1.00) Pd 10.00 106.42000 Pd( 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 = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2974485), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5948970), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8923455), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2974485), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5948970), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8923455), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2974485), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5948970), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8923455), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2974485), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5948970), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8923455), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 220097 G-vectors FFT dimensions: ( 96, 96, 54) Smooth grid: 47721 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 256, 94) NL pseudopotentials 0.48 Mb ( 128, 246) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4587) G-vector shells 0.02 Mb ( 2062) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 256, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.71 Mb ( 246, 2, 94) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 77.99174, renormalised to 78.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 92.7 secs per-process dynamical memory: 70.5 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 125.4 secs total energy = -597.97714694 Ry Harris-Foulkes estimate = -598.43053476 Ry estimated scf accuracy < 1.01468978 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.2 total cpu time spent up to now is 142.1 secs total energy = -598.13872702 Ry Harris-Foulkes estimate = -598.42434800 Ry estimated scf accuracy < 1.12501209 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 2.9 total cpu time spent up to now is 154.9 secs total energy = -598.25657401 Ry Harris-Foulkes estimate = -598.26130657 Ry estimated scf accuracy < 0.02113595 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 5.2 total cpu time spent up to now is 178.4 secs total energy = -598.26126251 Ry Harris-Foulkes estimate = -598.26689105 Ry estimated scf accuracy < 0.01892588 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 3.0 total cpu time spent up to now is 191.9 secs total energy = -598.26364115 Ry Harris-Foulkes estimate = -598.26514233 Ry estimated scf accuracy < 0.00890232 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.6 total cpu time spent up to now is 202.9 secs total energy = -598.26308342 Ry Harris-Foulkes estimate = -598.26402147 Ry estimated scf accuracy < 0.00211930 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 3.9 total cpu time spent up to now is 220.2 secs total energy = -598.26340749 Ry Harris-Foulkes estimate = -598.26450564 Ry estimated scf accuracy < 0.00449761 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 3.1 total cpu time spent up to now is 233.9 secs total energy = -598.26392742 Ry Harris-Foulkes estimate = -598.26394415 Ry estimated scf accuracy < 0.00004089 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-08, avg # of iterations = 4.2 total cpu time spent up to now is 251.6 secs total energy = -598.26394125 Ry Harris-Foulkes estimate = -598.26394984 Ry estimated scf accuracy < 0.00005065 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-08, avg # of iterations = 2.2 total cpu time spent up to now is 263.5 secs total energy = -598.26394323 Ry Harris-Foulkes estimate = -598.26394403 Ry estimated scf accuracy < 0.00000478 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 4.1 total cpu time spent up to now is 278.5 secs total energy = -598.26394406 Ry Harris-Foulkes estimate = -598.26394412 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 3.1 total cpu time spent up to now is 293.7 secs total energy = -598.26394412 Ry Harris-Foulkes estimate = -598.26394412 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.62E-11, avg # of iterations = 3.1 total cpu time spent up to now is 306.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5963 PWs) bands (ev): -44.0859 -44.0859 -44.0785 -44.0785 -44.0785 -44.0785 -20.7923 -20.7923 -20.7880 -20.7880 -20.7618 -20.7618 -20.1621 -20.1621 -20.1419 -20.1419 -20.1237 -20.1237 -20.1150 -20.1150 -20.1055 -20.1055 -20.0932 -20.0932 2.0839 2.0839 3.7627 3.7627 4.2126 4.2126 7.8504 7.8504 7.8871 7.8871 8.0448 8.0448 8.1872 8.1872 8.2177 8.2177 8.5404 8.5404 8.9186 8.9186 9.0227 9.0227 9.4123 9.4123 9.4569 9.4569 9.6299 9.6299 9.6420 9.6420 9.7305 9.7305 9.8731 9.8731 10.0092 10.0092 10.0326 10.0326 10.8239 10.8239 10.8900 10.8900 11.6692 11.6692 12.6345 12.6345 12.6750 12.6750 13.0585 13.0585 13.0696 13.0696 13.1141 13.1141 13.5543 13.5543 13.6083 13.6083 13.6788 13.6788 13.6817 13.6817 14.4858 14.4858 14.4965 14.4965 14.5259 14.5259 14.5351 14.5351 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 0.9998 0.9998 0.9995 0.9995 0.9869 0.9869 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 0.2974 ( 5974 PWs) bands (ev): -44.0854 -44.0854 -44.0780 -44.0780 -44.0780 -44.0780 -20.7941 -20.7941 -20.7900 -20.7894 -20.7648 -20.7647 -20.1635 -20.1635 -20.1405 -20.1405 -20.1297 -20.1290 -20.1213 -20.1213 -20.1087 -20.1087 -20.0926 -20.0925 2.3559 2.3559 3.8660 3.8660 4.2643 4.2643 7.9448 7.9448 8.0181 8.0357 8.1063 8.1063 8.2837 8.3358 8.3358 8.3667 8.5165 8.5165 9.0346 9.0346 9.0451 9.1748 9.2936 9.3163 9.3163 9.3885 9.3885 9.4466 9.5170 9.5819 9.5819 9.7051 9.7909 9.7909 9.9478 9.9829 9.9829 9.9880 11.1165 11.1305 11.1305 11.1716 11.5167 11.5167 11.6663 11.6663 12.3213 12.3213 13.1326 13.1431 13.1431 13.1567 13.3818 13.3818 13.3827 13.4063 13.5384 13.5384 13.8806 13.8806 13.8884 13.9005 14.0907 14.0907 14.3305 14.3305 14.3363 14.3609 14.8116 14.8116 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 0.9507 0.8989 0.8989 0.7663 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 0.5949 ( 5980 PWs) bands (ev): -44.0844 -44.0844 -44.0771 -44.0771 -44.0771 -44.0771 -20.7979 -20.7979 -20.7936 -20.7929 -20.7708 -20.7708 -20.1675 -20.1675 -20.1405 -20.1398 -20.1380 -20.1380 -20.1333 -20.1333 -20.1139 -20.1139 -20.0912 -20.0912 3.0696 3.0696 4.0305 4.0305 4.3753 4.3753 7.7292 7.7292 8.1491 8.1491 8.2924 8.2980 8.3383 8.3493 8.3895 8.3895 8.4538 8.4538 9.0001 9.0001 9.1902 9.1902 9.1943 9.2610 9.4678 9.4678 9.5536 9.6219 9.6219 9.6346 9.7810 9.7936 9.8281 9.8281 9.8768 9.9458 9.9478 9.9478 10.5629 10.5629 11.6226 11.6226 11.6266 11.6447 11.6482 11.6482 11.8082 11.8082 12.3315 12.3315 12.4517 12.4798 12.4798 12.4825 13.7877 13.8009 13.8009 13.8018 13.9453 13.9540 13.9708 13.9708 14.1133 14.1133 14.1151 14.1247 14.2804 14.2804 15.3125 15.3125 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 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 0.0000-0.8923 ( 6016 PWs) bands (ev): -44.0839 -44.0839 -44.0767 -44.0767 -44.0767 -44.0767 -20.8000 -20.8000 -20.7952 -20.7952 -20.7740 -20.7740 -20.1700 -20.1700 -20.1456 -20.1456 -20.1402 -20.1402 -20.1359 -20.1359 -20.1159 -20.1159 -20.0906 -20.0906 3.8053 3.8053 3.8345 3.8345 4.4352 4.4352 7.6058 7.6058 7.6688 7.6688 8.2341 8.2341 8.3317 8.3317 8.4329 8.4329 8.5770 8.5770 8.8985 8.8985 9.1188 9.1188 9.1643 9.1643 9.5305 9.5305 9.5384 9.5384 9.7402 9.7402 9.7621 9.7621 10.0398 10.0398 10.5677 10.5677 10.8180 10.8180 10.8512 10.8512 11.3925 11.3925 11.4322 11.4322 11.4545 11.4545 11.5507 11.5507 11.6801 11.6801 11.9984 11.9984 12.0075 12.0075 13.8700 13.8700 13.8794 13.8794 13.9007 13.9007 13.9350 13.9350 14.2165 14.2165 14.2220 14.2220 14.5047 14.5047 15.3023 15.3064 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 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 ( 5961 PWs) bands (ev): -44.0850 -44.0850 -44.0794 -44.0794 -44.0785 -44.0785 -20.7905 -20.7904 -20.7858 -20.7856 -20.7655 -20.7655 -20.1584 -20.1579 -20.1398 -20.1384 -20.1228 -20.1228 -20.1171 -20.1169 -20.1081 -20.1051 -20.0994 -20.0974 2.3350 2.3353 3.6160 3.6197 3.9907 3.9944 7.4950 7.5132 7.6529 7.6640 7.9882 8.0143 8.1447 8.1542 8.3462 8.3499 8.6037 8.6170 8.8352 8.8506 8.9545 8.9795 9.2824 9.2899 9.5117 9.5162 9.7351 9.7756 9.7794 9.7879 9.8903 9.9147 9.9860 9.9886 10.0850 10.1214 10.1780 10.1859 10.7215 10.8051 11.3224 11.3517 12.1640 12.1998 12.4063 12.4166 12.4320 12.4585 12.8171 12.8195 12.9573 12.9682 13.0965 13.1028 13.4187 13.4277 13.5016 13.5055 13.6456 13.6598 13.9756 13.9788 14.5221 14.5329 14.6087 14.6090 14.7058 14.7069 14.8010 14.8049 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 0.9964 0.9942 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 0.2974 ( 5983 PWs) bands (ev): -44.0845 -44.0845 -44.0790 -44.0790 -44.0780 -44.0780 -20.7925 -20.7923 -20.7879 -20.7872 -20.7682 -20.7682 -20.1599 -20.1594 -20.1391 -20.1377 -20.1285 -20.1278 -20.1232 -20.1229 -20.1108 -20.1083 -20.0988 -20.0973 2.5889 2.5892 3.7415 3.7447 4.0776 4.0809 7.5881 7.6277 7.8473 7.8630 8.0073 8.0399 8.1331 8.1864 8.4952 8.5078 8.6218 8.6290 8.8918 8.9172 9.0254 9.0421 9.1531 9.2098 9.3330 9.4091 9.5895 9.6395 9.6624 9.6930 9.8216 9.8531 9.8837 9.9635 10.0487 10.0627 10.2120 10.2772 10.7796 10.8557 11.4072 11.4291 11.5835 11.5934 12.0279 12.0430 12.2265 12.2527 12.8706 12.9142 13.0461 13.0719 13.1056 13.1469 13.5410 13.5693 13.6622 13.6770 13.7260 13.7329 13.7690 13.7957 14.3226 14.3372 14.3723 14.3824 14.8923 14.9072 14.9493 14.9609 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 0.9999 0.9994 0.9929 0.8708 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 0.5949 ( 5960 PWs) bands (ev): -44.0835 -44.0835 -44.0780 -44.0780 -44.0771 -44.0771 -20.7963 -20.7961 -20.7917 -20.7911 -20.7737 -20.7736 -20.1639 -20.1635 -20.1415 -20.1411 -20.1360 -20.1353 -20.1333 -20.1324 -20.1154 -20.1131 -20.0972 -20.0962 3.2408 3.2411 3.9811 3.9826 4.2648 4.2660 7.4136 7.4288 8.0355 8.0627 8.1127 8.1384 8.2993 8.3321 8.4587 8.4866 8.6767 8.7146 8.7890 8.8156 8.9914 9.0415 9.2669 9.2939 9.5138 9.5406 9.6469 9.6700 9.7294 9.7610 9.7907 9.8441 9.8652 9.8765 9.9554 10.0493 10.3203 10.4264 10.7274 10.7436 10.8863 10.9371 11.3555 11.4060 11.5984 11.6477 12.0306 12.0801 12.3028 12.3106 12.5030 12.5137 12.5892 12.6344 13.7448 13.7564 13.8837 13.8897 13.9562 13.9619 14.0305 14.0472 14.2418 14.2521 14.3311 14.3347 14.6169 14.6188 15.0374 15.0453 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 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 0.2887-0.8923 ( 5988 PWs) bands (ev): -44.0830 -44.0830 -44.0776 -44.0776 -44.0767 -44.0767 -20.7984 -20.7982 -20.7935 -20.7933 -20.7767 -20.7767 -20.1664 -20.1662 -20.1462 -20.1459 -20.1413 -20.1409 -20.1338 -20.1322 -20.1172 -20.1148 -20.0965 -20.0957 3.8115 3.8115 3.9597 3.9602 4.3680 4.3688 7.2667 7.2670 7.6731 7.6756 8.0495 8.0565 8.4224 8.4503 8.5038 8.5105 8.6618 8.6956 8.7962 8.8091 9.0454 9.0565 9.1919 9.2266 9.5521 9.5726 9.7427 9.7713 9.7875 9.8124 9.9121 10.0190 10.2530 10.3586 10.5839 10.6093 10.7586 10.7685 10.8214 10.8375 10.9124 10.9184 10.9843 11.0060 11.0572 11.0649 11.4261 11.4277 11.7494 11.7590 11.9449 11.9496 12.5152 12.5266 13.7840 13.7869 13.9564 13.9608 14.0329 14.0643 14.1215 14.1598 14.4019 14.4100 14.4211 14.4254 14.6882 14.6901 14.9926 14.9934 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 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 ( 5946 PWs) bands (ev): -44.0834 -44.0834 -44.0810 -44.0810 -44.0785 -44.0785 -20.7895 -20.7895 -20.7801 -20.7801 -20.7714 -20.7714 -20.1535 -20.1535 -20.1360 -20.1360 -20.1200 -20.1200 -20.1193 -20.1193 -20.1121 -20.1121 -20.1018 -20.1018 2.8708 2.8708 3.1343 3.1343 3.8136 3.8136 7.2738 7.2738 7.5870 7.5870 7.7385 7.7385 8.2286 8.2286 8.4333 8.4333 8.6907 8.6907 8.9830 8.9830 9.1059 9.1059 9.2281 9.2281 9.4075 9.4075 9.5347 9.5347 9.7768 9.7768 9.9857 9.9857 10.0304 10.0304 10.1422 10.1422 10.2423 10.2423 11.2020 11.2020 11.8778 11.8778 12.0984 12.0984 12.1423 12.1423 12.7486 12.7486 12.8243 12.8243 13.0446 13.0446 13.1091 13.1091 13.1278 13.1278 13.2745 13.2745 13.6410 13.6410 14.1852 14.1852 14.5415 14.5415 14.7320 14.7320 14.9366 14.9366 14.9566 14.9566 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 0.9999 0.9999 0.9908 0.9908 0.9648 0.9648 0.0006 0.0006 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 0.2974 ( 5956 PWs) bands (ev): -44.0829 -44.0829 -44.0805 -44.0805 -44.0781 -44.0781 -20.7916 -20.7912 -20.7826 -20.7820 -20.7738 -20.7737 -20.1548 -20.1543 -20.1381 -20.1381 -20.1260 -20.1256 -20.1215 -20.1204 -20.1148 -20.1144 -20.1032 -20.1031 3.0643 3.0646 3.3418 3.3419 3.9190 3.9190 7.3413 7.3737 7.7685 7.7831 7.7842 7.7967 8.1429 8.1956 8.6300 8.6618 8.6952 8.7310 8.9375 9.0497 9.0680 9.1095 9.2144 9.2437 9.3143 9.3189 9.5280 9.5520 9.5574 9.6329 9.8617 9.8959 9.9826 10.0346 10.0676 10.0886 10.1550 10.1948 11.2733 11.2766 11.6159 11.6285 11.6296 11.6731 11.9609 11.9818 12.4146 12.4304 12.7351 12.7372 12.8962 12.9355 13.0025 13.0181 13.4902 13.5384 13.5393 13.5773 13.7727 13.7988 14.0354 14.0395 14.2753 14.3011 14.5736 14.5917 15.0033 15.0066 15.3087 15.3147 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 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 0.5949 ( 5984 PWs) bands (ev): -44.0820 -44.0820 -44.0796 -44.0795 -44.0771 -44.0771 -20.7956 -20.7952 -20.7871 -20.7865 -20.7788 -20.7787 -20.1585 -20.1580 -20.1451 -20.1450 -20.1373 -20.1370 -20.1249 -20.1239 -20.1170 -20.1166 -20.1039 -20.1037 3.5231 3.5231 3.8409 3.8413 4.1384 4.1391 7.1215 7.1388 7.9791 7.9847 8.0313 8.0389 8.1482 8.2011 8.4633 8.4968 8.8700 8.8863 8.9369 8.9405 9.1682 9.2050 9.3764 9.3871 9.4964 9.5421 9.6119 9.6429 9.6485 9.7479 9.7599 9.7832 9.8850 9.9186 9.9563 9.9725 10.1233 10.1466 10.9061 10.9166 11.1651 11.2154 11.3610 11.4121 11.6541 11.6644 11.7895 11.8001 11.9929 12.0538 12.5669 12.6401 12.7429 12.7499 13.7586 13.7594 13.9643 13.9710 14.0112 14.0265 14.0592 14.0666 14.4127 14.4274 14.4493 14.4531 14.9575 14.9640 14.9861 15.0016 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 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 = 0.0000-0.5774-0.8923 ( 5968 PWs) bands (ev): -44.0815 -44.0815 -44.0791 -44.0791 -44.0767 -44.0767 -20.7974 -20.7974 -20.7891 -20.7891 -20.7813 -20.7813 -20.1609 -20.1609 -20.1493 -20.1493 -20.1426 -20.1426 -20.1256 -20.1256 -20.1170 -20.1170 -20.1035 -20.1035 3.8175 3.8175 4.1617 4.1617 4.2411 4.2411 6.9490 6.9490 7.7746 7.7746 7.8291 7.8291 8.3210 8.3210 8.4828 8.4828 8.7480 8.7480 9.1856 9.1856 9.2323 9.2323 9.4857 9.4857 9.5485 9.5485 9.7566 9.7566 9.8024 9.8024 9.9013 9.9013 10.1127 10.1127 10.3943 10.3943 10.5028 10.5028 10.5922 10.5922 10.8401 10.8401 10.9457 10.9457 11.3920 11.3920 11.5362 11.5362 11.6824 11.6824 11.7309 11.7309 12.6950 12.6950 13.7932 13.7932 14.1077 14.1077 14.1551 14.1551 14.3366 14.3366 14.4168 14.4168 14.5189 14.5189 14.8622 14.8622 14.8918 14.8918 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 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 ( 5940 PWs) bands (ev): -44.0834 -44.0834 -44.0809 -44.0809 -44.0785 -44.0785 -20.7892 -20.7892 -20.7805 -20.7805 -20.7713 -20.7713 -20.1528 -20.1528 -20.1374 -20.1374 -20.1201 -20.1201 -20.1193 -20.1193 -20.1097 -20.1097 -20.1032 -20.1032 2.7703 2.7703 3.4015 3.4015 3.6321 3.6321 7.3449 7.3449 7.5310 7.5310 7.6895 7.6895 8.2252 8.2252 8.5846 8.5846 8.6232 8.6232 8.8766 8.8766 9.0959 9.0959 9.2421 9.2421 9.3930 9.3930 9.7227 9.7227 9.8305 9.8305 9.9680 9.9680 10.0069 10.0069 10.1489 10.1489 10.4432 10.4432 10.8365 10.8365 11.4821 11.4821 12.3215 12.3215 12.5492 12.5492 12.5629 12.5629 12.7774 12.7774 13.0107 13.0107 13.1073 13.1073 13.2059 13.2059 13.2368 13.2368 13.5393 13.5393 14.2199 14.2199 14.6315 14.6315 14.7159 14.7159 14.8627 14.8627 14.9311 14.9311 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 0.9920 0.9920 0.0811 0.0811 0.0090 0.0090 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 0.2974 ( 5951 PWs) bands (ev): -44.0829 -44.0829 -44.0805 -44.0805 -44.0781 -44.0781 -20.7913 -20.7912 -20.7828 -20.7824 -20.7736 -20.7736 -20.1542 -20.1537 -20.1394 -20.1393 -20.1259 -20.1258 -20.1216 -20.1212 -20.1123 -20.1120 -20.1044 -20.1042 2.9830 2.9832 3.5597 3.5602 3.7745 3.7749 7.3713 7.3864 7.6932 7.7031 7.7900 7.8052 8.1861 8.2287 8.6636 8.6644 8.7099 8.7650 8.9163 8.9551 9.0543 9.1006 9.1048 9.2079 9.2617 9.3062 9.5913 9.6316 9.7158 9.7552 9.8516 9.9346 9.9534 10.0089 10.0572 10.1173 10.5283 10.5685 10.7965 10.8061 11.4422 11.4486 11.7186 11.7443 11.7889 11.8304 12.7045 12.7341 12.8274 12.8469 12.8815 12.8916 13.0639 13.0850 13.4213 13.4325 13.5277 13.5302 13.6389 13.6536 14.0012 14.0033 14.4288 14.4469 14.5411 14.5572 15.0494 15.0535 15.1680 15.1749 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 0.9997 0.9984 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 0.5949 ( 5982 PWs) bands (ev): -44.0820 -44.0820 -44.0795 -44.0795 -44.0771 -44.0771 -20.7953 -20.7952 -20.7871 -20.7868 -20.7787 -20.7787 -20.1580 -20.1577 -20.1459 -20.1458 -20.1371 -20.1371 -20.1253 -20.1246 -20.1150 -20.1149 -20.1047 -20.1045 3.4923 3.4924 3.9194 3.9199 4.0940 4.0945 7.1350 7.1421 7.8961 7.9034 7.9387 7.9617 8.3372 8.3424 8.5984 8.6073 8.6811 8.7169 8.9459 8.9619 9.1141 9.1163 9.2984 9.3272 9.4248 9.4674 9.6037 9.6531 9.6609 9.7803 9.8157 9.8461 9.8979 9.9443 10.0407 10.0690 10.7095 10.7119 10.7962 10.8235 10.9619 10.9989 11.1267 11.1699 11.4163 11.4576 11.8297 11.8815 12.2668 12.3027 12.4543 12.4859 12.7575 12.7691 13.8136 13.8171 13.9415 13.9507 13.9795 13.9997 14.0468 14.0547 14.3869 14.3986 14.4295 14.4442 14.8998 14.9018 15.0524 15.0591 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 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 = 0.2500 0.4330-0.8923 ( 5988 PWs) bands (ev): -44.0815 -44.0815 -44.0791 -44.0791 -44.0767 -44.0767 -20.7974 -20.7974 -20.7892 -20.7892 -20.7813 -20.7813 -20.1606 -20.1606 -20.1500 -20.1500 -20.1427 -20.1427 -20.1261 -20.1261 -20.1156 -20.1156 -20.1043 -20.1043 3.8174 3.8174 4.1284 4.1284 4.2779 4.2779 6.9434 6.9434 7.7356 7.7356 7.8690 7.8690 8.4035 8.4035 8.6339 8.6339 8.7076 8.7076 8.8408 8.8408 9.1640 9.1640 9.2962 9.2962 9.5611 9.5611 9.8022 9.8022 9.9506 9.9506 10.0446 10.0446 10.3239 10.3239 10.4696 10.4696 10.5491 10.5491 10.6192 10.6192 10.7335 10.7335 11.0685 11.0685 11.1731 11.1731 11.4294 11.4294 11.6281 11.6281 11.7718 11.7718 12.6663 12.6663 13.9145 13.9145 14.1284 14.1284 14.1812 14.1812 14.2688 14.2688 14.4302 14.4302 14.4524 14.4524 14.8229 14.8229 14.9064 14.9064 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 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 13.1729 ev ! total energy = -598.26394415 Ry Harris-Foulkes estimate = -598.26394413 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.96555060 Ry hartree contribution = 113.00801196 Ry xc contribution = -140.93531104 Ry ewald contribution = -450.37094354 Ry smearing contrib. (-TS) = -0.00015093 Ry convergence has been achieved in 13 iterations Writing output data file TiGePd.save init_run : 10.29s CPU 48.89s WALL ( 1 calls) electrons : 205.78s CPU 214.46s WALL ( 1 calls) Called by init_run: wfcinit : 6.05s CPU 13.37s WALL ( 1 calls) potinit : 0.72s CPU 3.11s WALL ( 1 calls) Called by electrons: c_bands : 153.87s CPU 157.41s WALL ( 13 calls) sum_band : 26.97s CPU 27.78s WALL ( 13 calls) v_of_rho : 0.65s CPU 1.66s WALL ( 14 calls) v_h : 0.04s CPU 0.04s WALL ( 14 calls) v_xc : 0.60s CPU 0.99s WALL ( 14 calls) newd : 12.14s CPU 12.45s WALL ( 14 calls) mix_rho : 0.73s CPU 1.72s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.29s WALL ( 432 calls) cegterg : 148.75s CPU 151.47s WALL ( 208 calls) Called by sum_band: sum_band:bec : 2.52s CPU 2.53s WALL ( 208 calls) addusdens : 5.02s CPU 5.03s WALL ( 13 calls) Called by *egterg: h_psi : 72.92s CPU 76.53s WALL ( 892 calls) s_psi : 9.97s CPU 10.16s WALL ( 892 calls) g_psi : 0.11s CPU 0.11s WALL ( 668 calls) cdiaghg : 44.93s CPU 48.62s WALL ( 876 calls) cegterg:over : 11.83s CPU 11.75s WALL ( 668 calls) cegterg:upda : 2.77s CPU 3.06s WALL ( 668 calls) cegterg:last : 1.42s CPU 1.46s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 53.92s CPU 55.02s WALL ( 892 calls) h_psi:vnl : 18.86s CPU 21.30s WALL ( 892 calls) add_vuspsi : 7.62s CPU 7.96s WALL ( 892 calls) General routines calbec : 15.48s CPU 17.51s WALL ( 1100 calls) fft : 1.55s CPU 2.91s WALL ( 418 calls) ffts : 0.05s CPU 0.24s WALL ( 108 calls) fftw : 57.33s CPU 57.78s WALL ( 241084 calls) interpolate : 0.38s CPU 0.59s WALL ( 108 calls) Parallel routines fft_scatter : 37.31s CPU 36.99s WALL ( 241610 calls) PWSCF : 4m 1.25s CPU 5m47.92s WALL This run was terminated on: 19:17:14 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=