Program PWSCF v.5.1.1 starts on 15Nov2015 at 0: 3:30 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 181 51 14 7715 1159 178 Max 182 52 15 7718 1178 183 Sum 8689 2479 703 370373 56033 8617 bravais-lattice index = 14 lattice parameter (alat) = 12.5213 a.u. unit-cell volume = 963.7305 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 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)= 12.521324 celldm(2)= 1.000000 celldm(3)= 0.566858 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 0.566858 ) 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 1.764111 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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 Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 As 5.00 74.92160 As( 1.00) Pd 10.00 106.42000 Pd( 1.00) Mn 15.00 54.93800 Mn( 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 0.2940185), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5880369), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8820554), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2940185), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5880369), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8820554), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2940185), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5880369), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8820554), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2940185), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5880369), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8820554), 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: 370373 G-vectors FFT dimensions: ( 120, 120, 72) Smooth grid: 56033 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 308, 108) NL pseudopotentials 0.58 Mb ( 154, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7717) G-vector shells 0.03 Mb ( 3369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 308, 432) Each subspace H/S matrix 2.85 Mb ( 432, 432) Each matrix 0.81 Mb ( 246, 2, 108) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 89.99611, renormalised to 90.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 44.5 secs per-process dynamical memory: 81.9 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 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 65.1 secs total energy = -890.98324539 Ry Harris-Foulkes estimate = -895.50099446 Ry estimated scf accuracy < 9.27221363 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 91.8 secs total energy = -892.92063655 Ry Harris-Foulkes estimate = -900.73704807 Ry estimated scf accuracy < 46.63811599 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 113.9 secs total energy = -894.92155657 Ry Harris-Foulkes estimate = -895.30072616 Ry estimated scf accuracy < 3.27256799 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 4.3 total cpu time spent up to now is 136.0 secs total energy = -895.07217139 Ry Harris-Foulkes estimate = -895.11004013 Ry estimated scf accuracy < 0.43770453 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 4.8 total cpu time spent up to now is 159.9 secs total energy = -895.12813410 Ry Harris-Foulkes estimate = -895.12886889 Ry estimated scf accuracy < 0.05150019 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 1.7 total cpu time spent up to now is 176.5 secs total energy = -895.10875093 Ry Harris-Foulkes estimate = -895.13270410 Ry estimated scf accuracy < 0.12234109 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 2.4 total cpu time spent up to now is 196.5 secs total energy = -895.12648207 Ry Harris-Foulkes estimate = -895.12815416 Ry estimated scf accuracy < 0.04117391 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-05, avg # of iterations = 2.3 total cpu time spent up to now is 213.8 secs total energy = -895.11619899 Ry Harris-Foulkes estimate = -895.13083330 Ry estimated scf accuracy < 0.11395977 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-05, avg # of iterations = 2.0 total cpu time spent up to now is 230.9 secs total energy = -895.12332096 Ry Harris-Foulkes estimate = -895.12339664 Ry estimated scf accuracy < 0.00108200 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.2 total cpu time spent up to now is 252.9 secs total energy = -895.12338025 Ry Harris-Foulkes estimate = -895.12354532 Ry estimated scf accuracy < 0.00099428 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 1.2 total cpu time spent up to now is 268.6 secs total energy = -895.12343431 Ry Harris-Foulkes estimate = -895.12345230 Ry estimated scf accuracy < 0.00014429 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.2 total cpu time spent up to now is 287.6 secs total energy = -895.12344940 Ry Harris-Foulkes estimate = -895.12344963 Ry estimated scf accuracy < 0.00000151 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 4.1 total cpu time spent up to now is 318.6 secs total energy = -895.12345056 Ry Harris-Foulkes estimate = -895.12345114 Ry estimated scf accuracy < 0.00000261 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.1 total cpu time spent up to now is 335.7 secs total energy = -895.12345102 Ry Harris-Foulkes estimate = -895.12345089 Ry estimated scf accuracy < 0.00000042 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-10, avg # of iterations = 1.1 total cpu time spent up to now is 351.4 secs total energy = -895.12345117 Ry Harris-Foulkes estimate = -895.12345106 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 4.0 total cpu time spent up to now is 379.1 secs total energy = -895.12345126 Ry Harris-Foulkes estimate = -895.12345119 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 396.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7001 PWs) bands (ev): -66.1078 -66.1078 -66.1068 -66.1068 -66.1068 -66.1068 -35.7420 -35.7420 -35.7409 -35.7409 -35.7364 -35.7364 -34.5362 -34.5362 -34.5317 -34.5317 -34.5271 -34.5271 -34.4068 -34.4068 -34.4047 -34.4047 -34.4032 -34.4032 -0.2571 -0.2571 0.8944 0.8944 1.3064 1.3064 6.8875 6.8875 6.8974 6.8974 6.9843 6.9843 7.1359 7.1359 7.1672 7.1672 8.0775 8.0775 8.4018 8.4018 8.4251 8.4251 8.7158 8.7158 8.8233 8.8233 8.9614 8.9614 9.2287 9.2287 9.2526 9.2526 9.5069 9.5069 9.6583 9.6583 9.7448 9.7448 10.2276 10.2276 10.2885 10.2885 10.9529 10.9529 11.1881 11.1881 11.4325 11.4325 11.5729 11.5729 11.8623 11.8623 11.8861 11.8861 12.1683 12.1683 12.1946 12.1946 12.2837 12.2837 12.3083 12.3083 12.5792 12.5792 12.7109 12.7109 12.7546 12.7546 12.8030 12.8030 12.9790 12.9790 13.0396 13.0396 13.1004 13.1004 14.0435 14.0435 15.3364 15.3364 15.4182 15.4182 15.5314 15.5314 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 0.9978 0.9978 0.9482 0.9482 0.3428 0.3428 0.0000 0.0000 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 0.2940 ( 6977 PWs) bands (ev): -66.1077 -66.1077 -66.1068 -66.1068 -66.1068 -66.1068 -35.7422 -35.7422 -35.7411 -35.7410 -35.7366 -35.7366 -34.5365 -34.5365 -34.5320 -34.5320 -34.5274 -34.5274 -34.4071 -34.4071 -34.4050 -34.4049 -34.4035 -34.4035 -0.0622 -0.0622 0.9655 0.9655 1.3870 1.3870 6.7934 6.7934 7.0885 7.0892 7.0965 7.0965 7.2578 7.2578 7.2707 7.3149 7.9472 7.9472 8.4263 8.4263 8.4280 8.4394 8.6262 8.6262 8.7844 8.8377 8.8377 8.8740 9.0782 9.0847 9.0847 9.1740 9.4353 9.4353 9.5294 9.5294 9.6664 9.7155 10.0474 10.0474 10.4787 10.4976 10.4976 10.5221 11.1443 11.1443 11.2573 11.2573 11.9104 11.9445 11.9547 11.9547 11.9949 11.9949 12.1234 12.1234 12.1441 12.1549 12.3143 12.3504 12.3504 12.3786 12.5500 12.5500 12.6497 12.6497 12.6830 12.6853 12.8527 12.8527 13.0194 13.0194 13.1232 13.1232 13.1459 13.1884 13.3910 13.3910 14.6564 14.6564 15.2548 15.2548 15.3041 15.3470 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 0.9997 0.9997 0.0133 0.0133 0.0000 0.0000 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 0.5880 ( 7001 PWs) bands (ev): -66.1076 -66.1076 -66.1068 -66.1068 -66.1068 -66.1068 -35.7427 -35.7427 -35.7415 -35.7414 -35.7372 -35.7372 -34.5369 -34.5369 -34.5325 -34.5325 -34.5280 -34.5279 -34.4079 -34.4079 -34.4057 -34.4056 -34.4042 -34.4042 0.4211 0.4211 1.0792 1.0792 1.5614 1.5614 6.4302 6.4302 7.1216 7.1216 7.3931 7.4325 7.4325 7.4331 7.4796 7.4819 7.5089 7.5089 8.2145 8.2145 8.3930 8.3930 8.4219 8.4427 8.8811 8.8811 9.0486 9.0615 9.2061 9.2598 9.2598 9.2850 9.2850 9.4179 9.4397 9.4397 9.5582 9.5915 9.8066 9.8066 10.8077 10.8077 10.8298 10.8341 10.8586 10.8586 11.2122 11.2122 11.3493 11.3493 11.4506 11.5185 11.5185 11.5310 12.3304 12.3431 12.3431 12.3758 12.3952 12.3952 12.4024 12.4102 12.4880 12.5000 12.5000 12.5054 12.5266 12.5266 13.0702 13.0702 13.2187 13.2187 13.2237 13.2274 13.2274 13.2848 13.2854 13.2854 13.7206 13.7206 14.8488 14.8488 14.8696 14.9126 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8821 ( 6954 PWs) bands (ev): -66.1075 -66.1075 -66.1067 -66.1067 -66.1067 -66.1067 -35.7429 -35.7429 -35.7417 -35.7417 -35.7374 -35.7374 -34.5372 -34.5372 -34.5327 -34.5327 -34.5282 -34.5282 -34.4083 -34.4083 -34.4059 -34.4059 -34.4046 -34.4046 0.7937 0.7937 1.0489 1.0489 1.6564 1.6564 6.2572 6.2572 6.5518 6.5518 7.4277 7.4277 7.4579 7.4579 7.6413 7.6413 7.7045 7.7045 7.9710 7.9710 8.3544 8.3544 8.4100 8.4100 8.9360 8.9360 9.1610 9.1610 9.2522 9.2522 9.4892 9.4892 9.5199 9.5199 9.9423 9.9423 10.2795 10.2795 10.3236 10.3236 10.3906 10.3906 10.4723 10.4723 10.5999 10.5999 10.7292 10.7292 11.0465 11.0465 11.0641 11.0641 11.2145 11.2145 12.3368 12.3368 12.3514 12.3514 12.3802 12.3802 12.4069 12.4069 12.5590 12.5590 12.5651 12.5651 12.6159 12.6159 13.1490 13.1490 13.2098 13.2098 13.2746 13.2746 13.3418 13.3418 13.3680 13.3680 13.4698 13.4698 14.5721 14.5721 14.5866 14.5866 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 0.0000 0.0000 0.0000 0.0000 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 ( 7006 PWs) bands (ev): -66.1076 -66.1076 -66.1070 -66.1070 -66.1068 -66.1068 -35.7417 -35.7417 -35.7405 -35.7405 -35.7370 -35.7370 -34.5354 -34.5354 -34.5317 -34.5317 -34.5280 -34.5280 -34.4064 -34.4064 -34.4047 -34.4047 -34.4035 -34.4035 -0.0848 -0.0844 0.8028 0.8056 1.1631 1.1657 6.4716 6.4884 6.6601 6.6742 7.0277 7.0297 7.1563 7.1780 7.4568 7.4809 8.0128 8.0272 8.2200 8.2284 8.3939 8.4149 8.7575 8.7765 9.0086 9.0291 9.1501 9.1850 9.3368 9.3736 9.4365 9.4612 9.5732 9.5947 9.7072 9.7094 9.8338 9.8642 10.0445 10.0812 10.3510 10.3832 11.0156 11.0158 11.2617 11.2701 11.3756 11.4307 11.4741 11.5215 11.7957 11.8193 11.9425 11.9668 12.1018 12.1298 12.1705 12.1765 12.3203 12.3327 12.3752 12.3793 12.7559 12.7636 12.7784 12.7797 12.8083 12.8275 12.8433 12.8487 12.9704 12.9767 13.0312 13.0416 13.3987 13.4040 14.0420 14.0618 14.9050 14.9646 15.3794 15.3951 15.5244 15.5635 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 0.9432 0.9044 0.7604 0.7431 0.2608 0.0793 0.0262 0.0179 0.0000 0.0000 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 0.2940 ( 7010 PWs) bands (ev): -66.1076 -66.1076 -66.1069 -66.1069 -66.1068 -66.1068 -35.7419 -35.7419 -35.7408 -35.7407 -35.7373 -35.7373 -34.5356 -34.5356 -34.5320 -34.5320 -34.5282 -34.5282 -34.4068 -34.4068 -34.4051 -34.4050 -34.4038 -34.4038 0.0938 0.0943 0.8950 0.8973 1.2585 1.2605 6.5391 6.5539 6.8338 6.8548 6.9037 6.9238 7.2618 7.2839 7.6041 7.6219 8.0028 8.0133 8.1879 8.1988 8.3766 8.3944 8.5094 8.5738 8.8889 9.0074 9.0566 9.1227 9.1513 9.1730 9.3658 9.4150 9.4720 9.5804 9.6535 9.6589 9.7403 9.8627 10.1501 10.1560 10.3839 10.4145 10.5310 10.5388 10.9338 10.9569 11.4588 11.5065 11.7339 11.7932 11.8621 11.8865 11.9684 11.9840 12.1732 12.2065 12.2444 12.2687 12.2776 12.2853 12.3596 12.3779 12.6311 12.6360 12.6734 12.7036 12.8883 12.9004 12.9299 12.9493 13.0850 13.1096 13.1429 13.1638 13.2623 13.2725 13.6605 13.6888 14.3925 14.3932 14.7634 14.7966 14.9751 15.0184 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 0.9999 0.9987 0.0010 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.5880 ( 6988 PWs) bands (ev): -66.1075 -66.1075 -66.1069 -66.1069 -66.1067 -66.1067 -35.7423 -35.7423 -35.7412 -35.7412 -35.7378 -35.7378 -34.5361 -34.5361 -34.5325 -34.5324 -34.5288 -34.5288 -34.4075 -34.4075 -34.4057 -34.4057 -34.4045 -34.4045 0.5193 0.5197 1.0771 1.0779 1.4675 1.4679 6.2200 6.2234 6.9861 6.9948 7.1635 7.1869 7.3506 7.3762 7.6307 7.6339 7.8125 7.8245 8.0274 8.0588 8.1530 8.1746 8.3997 8.4369 9.0236 9.0464 9.1735 9.2007 9.2607 9.3311 9.3627 9.4049 9.4393 9.5133 9.5824 9.6472 9.7311 9.8104 10.0089 10.0742 10.2386 10.2582 10.4976 10.5340 10.7214 10.7445 11.1449 11.1835 11.3650 11.4043 11.6228 11.6285 11.6521 11.6910 12.3026 12.3301 12.3716 12.3891 12.4293 12.4381 12.4888 12.5028 12.5757 12.6114 12.6195 12.6520 12.7377 12.7559 12.9467 12.9632 13.0940 13.1105 13.3581 13.4011 13.4600 13.4983 13.6680 13.7064 13.7683 13.8077 14.6535 14.6735 14.7735 14.8117 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 0.9845 0.9431 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.8821 ( 6988 PWs) bands (ev): -66.1074 -66.1074 -66.1068 -66.1068 -66.1067 -66.1067 -35.7425 -35.7425 -35.7414 -35.7414 -35.7380 -35.7380 -34.5363 -34.5363 -34.5327 -34.5327 -34.5290 -34.5290 -34.4079 -34.4079 -34.4060 -34.4060 -34.4049 -34.4049 0.7980 0.7980 1.1466 1.1468 1.5829 1.5833 6.0322 6.0325 6.5768 6.5772 7.1397 7.1410 7.5981 7.6097 7.6562 7.6570 7.8524 7.8619 8.0262 8.0617 8.1159 8.1233 8.2783 8.2876 9.2052 9.2366 9.2523 9.2738 9.4134 9.4513 9.4982 9.6016 9.6430 9.6935 9.8561 9.8903 10.0125 10.0240 10.1396 10.1554 10.2629 10.2690 10.3756 10.3879 10.4423 10.4595 10.6126 10.6268 10.9060 10.9321 10.9841 10.9884 11.6261 11.6414 12.3191 12.3461 12.4210 12.4508 12.5011 12.5068 12.5690 12.5698 12.6318 12.6468 12.6633 12.6909 12.7591 12.7627 12.9463 12.9491 13.0283 13.0403 13.4473 13.4535 13.5314 13.5404 13.5650 13.5793 13.9539 13.9728 14.6908 14.7189 14.7645 14.8027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9293 0.9098 0.0000 0.0000 0.0000 0.0000 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 ( 7030 PWs) bands (ev): -66.1075 -66.1075 -66.1072 -66.1072 -66.1069 -66.1069 -35.7414 -35.7414 -35.7397 -35.7397 -35.7381 -35.7381 -34.5343 -34.5343 -34.5317 -34.5317 -34.5291 -34.5291 -34.4060 -34.4060 -34.4049 -34.4049 -34.4038 -34.4038 0.2071 0.2071 0.6004 0.6004 1.0127 1.0127 6.2508 6.2508 6.6961 6.6961 6.8720 6.8720 7.0796 7.0796 7.6514 7.6514 8.1215 8.1215 8.1927 8.1927 8.4604 8.4604 8.7139 8.7139 8.9682 8.9682 9.0825 9.0825 9.2564 9.2564 9.6866 9.6866 9.7254 9.7254 9.7958 9.7958 9.9505 9.9505 10.2997 10.2997 10.6034 10.6034 10.7852 10.7852 11.2855 11.2855 11.3550 11.3550 11.7636 11.7636 11.8045 11.8045 11.9865 11.9865 12.0242 12.0242 12.1496 12.1496 12.3816 12.3816 12.4127 12.4127 12.8060 12.8060 12.8735 12.8735 12.9093 12.9093 12.9459 12.9459 12.9886 12.9886 13.1040 13.1040 13.9782 13.9782 14.1999 14.1999 14.3228 14.3228 14.6108 14.6108 15.5764 15.5764 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 0.2951 0.2951 0.0029 0.0029 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.2940 ( 6996 PWs) bands (ev): -66.1074 -66.1074 -66.1071 -66.1071 -66.1068 -66.1068 -35.7417 -35.7416 -35.7400 -35.7399 -35.7383 -35.7383 -34.5346 -34.5345 -34.5320 -34.5319 -34.5293 -34.5293 -34.4063 -34.4063 -34.4053 -34.4052 -34.4041 -34.4041 0.3410 0.3416 0.7513 0.7516 1.1128 1.1138 6.3087 6.3177 6.7766 6.7943 6.8435 6.8532 7.1078 7.1365 7.8261 7.8571 8.0415 8.0722 8.2267 8.2338 8.3383 8.4136 8.6142 8.6213 8.7225 8.7780 9.0265 9.0935 9.1061 9.1454 9.5664 9.5932 9.6713 9.6895 9.7432 9.7993 9.8640 9.8963 10.3521 10.4052 10.4498 10.4619 10.5884 10.6146 10.8538 10.9008 11.4947 11.4956 11.6048 11.6229 11.8320 11.8639 12.0490 12.0491 12.1023 12.1732 12.1820 12.2150 12.3871 12.4120 12.4288 12.4351 12.6232 12.6530 12.7716 12.8156 12.9230 12.9280 13.1490 13.1585 13.1956 13.2153 13.3314 13.3921 13.6671 13.6707 13.7264 13.7849 13.9471 13.9477 14.5553 14.5868 14.6587 14.6890 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 0.8397 0.1711 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.5880 ( 7000 PWs) bands (ev): -66.1073 -66.1073 -66.1070 -66.1070 -66.1068 -66.1068 -35.7421 -35.7421 -35.7404 -35.7404 -35.7388 -35.7387 -34.5351 -34.5350 -34.5325 -34.5324 -34.5298 -34.5298 -34.4070 -34.4070 -34.4060 -34.4059 -34.4048 -34.4048 0.6368 0.6375 1.0973 1.0977 1.3335 1.3345 6.0001 6.0047 6.9320 6.9439 7.0385 7.0646 7.2243 7.2359 7.7315 7.7446 7.8673 7.8907 8.0798 8.1120 8.3245 8.3700 8.4126 8.4138 8.9485 8.9690 9.1746 9.1935 9.2381 9.3678 9.4043 9.4240 9.4981 9.5809 9.6276 9.6360 9.8343 9.8500 10.0578 10.0697 10.4347 10.5021 10.5752 10.5955 10.6228 10.6293 10.7845 10.8188 11.2322 11.3128 11.6304 11.6924 11.7799 11.7816 12.3321 12.3393 12.4037 12.4464 12.4861 12.4951 12.5328 12.5420 12.6568 12.7024 12.7115 12.7158 12.9066 12.9129 12.9296 12.9611 12.9841 13.0066 13.5390 13.5423 13.6465 13.7243 13.7929 13.8394 14.1139 14.1300 14.4429 14.4546 14.9890 15.0100 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 0.9988 0.9977 0.9969 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.8821 ( 6996 PWs) bands (ev): -66.1073 -66.1073 -66.1070 -66.1070 -66.1067 -66.1067 -35.7423 -35.7423 -35.7406 -35.7406 -35.7390 -35.7390 -34.5353 -34.5353 -34.5327 -34.5327 -34.5301 -34.5301 -34.4074 -34.4074 -34.4063 -34.4063 -34.4052 -34.4052 0.8024 0.8024 1.3014 1.3014 1.4568 1.4568 5.8090 5.8090 6.6719 6.6719 6.8809 6.8809 7.4675 7.4675 7.8088 7.8088 7.8718 7.8718 8.0217 8.0217 8.3614 8.3614 8.4467 8.4467 9.1489 9.1489 9.2815 9.2815 9.3802 9.3802 9.5419 9.5419 9.6399 9.6399 9.7641 9.7641 9.8415 9.8415 10.0208 10.0208 10.3739 10.3739 10.4127 10.4127 10.5589 10.5589 10.6036 10.6036 10.8063 10.8063 10.9368 10.9368 11.7241 11.7241 12.3468 12.3468 12.5552 12.5552 12.5977 12.5977 12.6449 12.6449 12.7048 12.7048 12.7363 12.7363 12.8527 12.8527 12.8542 12.8542 12.9213 12.9213 13.6536 13.6536 13.6552 13.6552 14.0592 14.0592 14.2002 14.2002 14.8249 14.8249 14.9749 14.9749 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 0.9986 0.9986 0.9860 0.9860 0.0133 0.0133 0.0120 0.0120 0.0001 0.0001 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 ( 7019 PWs) bands (ev): -66.1075 -66.1075 -66.1072 -66.1072 -66.1068 -66.1068 -35.7414 -35.7414 -35.7398 -35.7398 -35.7380 -35.7380 -34.5343 -34.5343 -34.5317 -34.5317 -34.5290 -34.5290 -34.4060 -34.4060 -34.4049 -34.4049 -34.4038 -34.4038 0.1752 0.1752 0.7058 0.7058 0.9353 0.9353 6.3857 6.3857 6.5406 6.5406 6.8210 6.8210 7.0785 7.0785 7.8411 7.8411 7.9521 7.9521 8.3037 8.3037 8.4047 8.4047 8.7423 8.7423 8.9412 8.9412 9.2516 9.2516 9.4316 9.4316 9.5367 9.5367 9.6200 9.6200 9.8188 9.8188 9.8981 9.8981 10.1156 10.1156 10.4318 10.4318 11.0293 11.0293 11.1300 11.1300 11.5002 11.5002 11.7380 11.7380 11.9119 11.9119 11.9470 11.9470 12.0023 12.0023 12.0993 12.0993 12.3102 12.3102 12.4475 12.4475 12.8458 12.8458 12.8781 12.8781 12.8875 12.8875 12.8994 12.8994 13.0006 13.0006 13.3464 13.3464 14.0321 14.0321 14.0583 14.0583 14.4809 14.4809 15.0264 15.0264 15.2376 15.2376 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 0.0219 0.0219 0.0021 0.0021 0.0011 0.0011 0.0004 0.0004 0.0000 0.0000 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 0.2940 ( 7013 PWs) bands (ev): -66.1074 -66.1074 -66.1071 -66.1071 -66.1068 -66.1068 -35.7416 -35.7416 -35.7400 -35.7400 -35.7383 -35.7383 -34.5346 -34.5345 -34.5319 -34.5319 -34.5293 -34.5293 -34.4063 -34.4063 -34.4053 -34.4052 -34.4041 -34.4041 0.3174 0.3179 0.8313 0.8318 1.0548 1.0549 6.3347 6.3385 6.7047 6.7114 6.8291 6.8359 7.1719 7.1897 7.8952 7.9234 7.9626 8.0044 8.2912 8.3331 8.3821 8.4042 8.4753 8.5703 8.6966 8.7358 9.1229 9.2201 9.3280 9.3675 9.4608 9.5108 9.6575 9.6761 9.7557 9.7581 9.8382 9.8913 10.0898 10.1070 10.4522 10.4566 10.6629 10.6830 10.6882 10.7476 11.6085 11.6233 11.8095 11.8233 11.8570 11.8627 11.9854 12.0018 12.0680 12.0747 12.1903 12.1925 12.2935 12.3183 12.3898 12.4092 12.7349 12.7408 12.7529 12.7966 12.9585 12.9702 12.9999 13.0174 13.1193 13.1238 13.4269 13.4528 13.7477 13.7518 13.9405 13.9720 14.0178 14.0352 14.5066 14.5439 14.6927 14.7041 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 0.9873 0.9806 0.9539 0.4557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5880 ( 7000 PWs) bands (ev): -66.1073 -66.1073 -66.1071 -66.1071 -66.1067 -66.1067 -35.7421 -35.7421 -35.7404 -35.7404 -35.7387 -35.7387 -34.5351 -34.5350 -34.5324 -34.5324 -34.5298 -34.5298 -34.4070 -34.4070 -34.4060 -34.4059 -34.4048 -34.4048 0.6300 0.6304 1.1185 1.1190 1.3208 1.3209 5.9872 5.9891 6.9137 6.9189 6.9377 6.9562 7.4275 7.4329 7.7585 7.7597 7.8315 7.8471 8.0754 8.1018 8.2420 8.2470 8.4541 8.4635 8.8638 8.8730 9.2095 9.3264 9.3359 9.4070 9.4827 9.4948 9.5579 9.5847 9.7440 9.7553 9.9037 9.9319 10.0532 10.0594 10.2092 10.2185 10.2942 10.3528 10.6206 10.6327 10.8536 10.8765 11.4035 11.4478 11.5582 11.5831 11.7620 11.7844 12.3490 12.3545 12.4269 12.4348 12.4714 12.4829 12.5020 12.5184 12.6622 12.6700 12.6862 12.7323 12.8833 12.9019 12.9524 12.9733 12.9922 12.9972 13.5518 13.5547 13.6008 13.6203 13.8652 13.8844 14.2150 14.2506 14.5478 14.5741 14.9448 14.9455 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 0.9999 0.9999 0.9996 0.9895 0.0014 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.8821 ( 6972 PWs) bands (ev): -66.1072 -66.1072 -66.1070 -66.1070 -66.1067 -66.1067 -35.7423 -35.7423 -35.7406 -35.7406 -35.7390 -35.7390 -34.5353 -34.5353 -34.5327 -34.5327 -34.5301 -34.5301 -34.4074 -34.4074 -34.4063 -34.4063 -34.4052 -34.4052 0.8024 0.8024 1.2888 1.2888 1.4713 1.4713 5.7926 5.7926 6.6654 6.6654 6.8955 6.8955 7.5899 7.5899 7.7868 7.7868 7.8393 7.8393 7.9097 7.9097 8.2849 8.2849 8.4193 8.4193 9.2815 9.2815 9.3550 9.3550 9.4821 9.4821 9.5812 9.5812 9.7061 9.7061 9.7420 9.7420 9.9117 9.9117 10.0020 10.0020 10.1384 10.1384 10.4196 10.4196 10.4788 10.4788 10.6572 10.6572 10.8162 10.8162 10.8713 10.8713 11.6969 11.6969 12.4142 12.4142 12.5410 12.5410 12.6184 12.6184 12.6569 12.6569 12.6907 12.6907 12.7338 12.7338 12.8140 12.8140 12.8633 12.8633 12.8941 12.8941 13.6961 13.6961 13.7591 13.7591 13.9388 13.9388 14.2806 14.2806 14.2945 14.2945 15.2863 15.2863 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 0.9995 0.9995 0.9883 0.9883 0.1882 0.1882 0.0062 0.0062 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 the Fermi energy is 12.7942 ev ! total energy = -895.12345139 Ry Harris-Foulkes estimate = -895.12345126 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -364.28245012 Ry hartree contribution = 241.95535705 Ry xc contribution = -173.94698727 Ry ewald contribution = -598.84876154 Ry smearing contrib. (-TS) = -0.00060950 Ry convergence has been achieved in 17 iterations Writing output data file MnAsPd.save init_run : 11.88s CPU 19.94s WALL ( 1 calls) electrons : 345.82s CPU 352.17s WALL ( 1 calls) Called by init_run: wfcinit : 5.15s CPU 6.43s WALL ( 1 calls) potinit : 0.80s CPU 2.29s WALL ( 1 calls) Called by electrons: c_bands : 246.80s CPU 250.44s WALL ( 17 calls) sum_band : 72.96s CPU 73.74s WALL ( 17 calls) v_of_rho : 1.06s CPU 1.92s WALL ( 18 calls) v_h : 0.07s CPU 0.09s WALL ( 18 calls) v_xc : 0.98s CPU 1.52s WALL ( 18 calls) newd : 25.00s CPU 25.20s WALL ( 18 calls) mix_rho : 0.73s CPU 1.78s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.46s WALL ( 560 calls) cegterg : 239.57s CPU 243.08s WALL ( 272 calls) Called by sum_band: sum_band:bec : 3.69s CPU 3.81s WALL ( 272 calls) addusdens : 11.33s CPU 11.37s WALL ( 17 calls) Called by *egterg: h_psi : 115.08s CPU 117.08s WALL ( 1063 calls) s_psi : 15.45s CPU 15.52s WALL ( 1063 calls) g_psi : 0.18s CPU 0.18s WALL ( 775 calls) cdiaghg : 71.86s CPU 72.07s WALL ( 1047 calls) cegterg:over : 17.18s CPU 17.11s WALL ( 775 calls) cegterg:upda : 4.95s CPU 5.03s WALL ( 775 calls) cegterg:last : 2.82s CPU 2.84s WALL ( 272 calls) Called by h_psi: h_psi:vloc : 86.13s CPU 87.01s WALL ( 1063 calls) h_psi:vnl : 28.74s CPU 29.79s WALL ( 1063 calls) add_vuspsi : 11.88s CPU 12.41s WALL ( 1063 calls) General routines calbec : 23.59s CPU 24.04s WALL ( 1335 calls) fft : 2.47s CPU 4.27s WALL ( 542 calls) ffts : 0.09s CPU 0.18s WALL ( 140 calls) fftw : 90.38s CPU 90.79s WALL ( 346348 calls) interpolate : 0.70s CPU 0.80s WALL ( 140 calls) Parallel routines fft_scatter : 59.68s CPU 59.36s WALL ( 347030 calls) PWSCF : 6m 7.75s CPU 6m47.21s WALL This run was terminated on: 0:10:16 15Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=