Program PWSCF v.5.1.1 starts on 2Jan2016 at 8:34:35 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Sc.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 183 52 15 8227 1234 189 Max 184 53 16 8230 1251 191 Sum 8803 2515 721 394969 59705 9091 bravais-lattice index = 14 lattice parameter (alat) = 12.6177 a.u. unit-cell volume = 1028.1275 (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)= 12.617700 celldm(2)= 1.000000 celldm(3)= 0.590984 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 0.590984 ) 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 1.692093 ) 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 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 PseudoPot. # 3 for Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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) Mn 15.00 54.93800 Mn( 1.00) Sc 11.00 44.95590 Sc( 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 0.2820155), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5640311), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8460466), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2820155), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5640311), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8460466), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2820155), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5640311), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8460466), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2820155), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5640311), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8460466), 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: 394969 G-vectors FFT dimensions: ( 120, 120, 72) Smooth grid: 59705 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 320, 108) NL pseudopotentials 0.60 Mb ( 160, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 8229) G-vector shells 0.03 Mb ( 3961) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 320, 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 89.98871, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 42.6 secs per-process dynamical memory: 83.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 65.6 secs total energy = -959.22751005 Ry Harris-Foulkes estimate = -960.01717329 Ry estimated scf accuracy < 1.66013925 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 7.6 total cpu time spent up to now is 107.6 secs total energy = -958.51180122 Ry Harris-Foulkes estimate = -961.44300647 Ry estimated scf accuracy < 26.85196682 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 5.8 total cpu time spent up to now is 141.2 secs total energy = -959.95268543 Ry Harris-Foulkes estimate = -959.95564038 Ry estimated scf accuracy < 0.10335655 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 3.8 total cpu time spent up to now is 162.0 secs total energy = -959.91444715 Ry Harris-Foulkes estimate = -959.95551692 Ry estimated scf accuracy < 0.09697898 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.6 total cpu time spent up to now is 182.7 secs total energy = -959.92429551 Ry Harris-Foulkes estimate = -959.92687433 Ry estimated scf accuracy < 0.01101105 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 6.1 total cpu time spent up to now is 224.7 secs total energy = -959.93151683 Ry Harris-Foulkes estimate = -959.93500240 Ry estimated scf accuracy < 0.02182070 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 241.0 secs total energy = -959.92727997 Ry Harris-Foulkes estimate = -959.93223536 Ry estimated scf accuracy < 0.00878376 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.76E-06, avg # of iterations = 5.6 total cpu time spent up to now is 278.9 secs total energy = -959.93119650 Ry Harris-Foulkes estimate = -959.93204885 Ry estimated scf accuracy < 0.00655630 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 295.0 secs total energy = -959.93037094 Ry Harris-Foulkes estimate = -959.93129469 Ry estimated scf accuracy < 0.00258433 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 4.9 total cpu time spent up to now is 325.2 secs total energy = -959.93110573 Ry Harris-Foulkes estimate = -959.93124347 Ry estimated scf accuracy < 0.00092063 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.1 total cpu time spent up to now is 341.5 secs total energy = -959.93106659 Ry Harris-Foulkes estimate = -959.93113384 Ry estimated scf accuracy < 0.00020718 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 5.1 total cpu time spent up to now is 370.4 secs total energy = -959.93113623 Ry Harris-Foulkes estimate = -959.93115900 Ry estimated scf accuracy < 0.00009130 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 1.8 total cpu time spent up to now is 387.6 secs total energy = -959.93114131 Ry Harris-Foulkes estimate = -959.93114281 Ry estimated scf accuracy < 0.00000513 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 5.5 total cpu time spent up to now is 427.2 secs total energy = -959.93115130 Ry Harris-Foulkes estimate = -959.93115147 Ry estimated scf accuracy < 0.00001054 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 443.3 secs total energy = -959.93114829 Ry Harris-Foulkes estimate = -959.93115137 Ry estimated scf accuracy < 0.00000790 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 5.1 total cpu time spent up to now is 474.5 secs total energy = -959.93115045 Ry Harris-Foulkes estimate = -959.93115086 Ry estimated scf accuracy < 0.00000149 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 3.4 total cpu time spent up to now is 494.4 secs total energy = -959.93115049 Ry Harris-Foulkes estimate = -959.93115059 Ry estimated scf accuracy < 0.00000104 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 4.5 total cpu time spent up to now is 517.9 secs total energy = -959.93115060 Ry Harris-Foulkes estimate = -959.93115071 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 5.2 total cpu time spent up to now is 553.9 secs total energy = -959.93115057 Ry Harris-Foulkes estimate = -959.93115065 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 3.8 total cpu time spent up to now is 580.0 secs total energy = -959.93115104 Ry Harris-Foulkes estimate = -959.93115057 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 598.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7481 PWs) bands (ev): -67.3770 -67.3770 -67.3715 -67.3715 -67.3715 -67.3715 -37.8100 -37.8100 -37.7978 -37.7978 -37.7973 -37.7973 -36.9921 -36.9921 -36.9893 -36.9893 -36.9757 -36.9757 -35.7727 -35.7727 -35.7560 -35.7560 -35.7518 -35.7518 -35.6870 -35.6870 -35.6728 -35.6728 -35.6598 -35.6598 -16.8103 -16.8103 -16.7966 -16.7966 -16.7508 -16.7508 -16.3362 -16.3362 -16.3164 -16.3164 -16.2599 -16.2599 -16.2495 -16.2495 -16.2380 -16.2380 -16.2363 -16.2363 1.3108 1.3108 2.8912 2.8912 3.4778 3.4778 7.5519 7.5519 7.5950 7.5950 7.8329 7.8329 7.8732 7.8732 8.8227 8.8227 9.5751 9.5751 9.5816 9.5816 9.7247 9.7247 9.7633 9.7633 10.3604 10.3604 10.3886 10.3886 10.6492 10.6492 10.6523 10.6523 10.7310 10.7310 11.0034 11.0034 11.0117 11.0117 11.2281 11.2281 11.2825 11.2825 11.3052 11.3052 12.2451 12.2451 12.2926 12.2926 12.3426 12.3426 12.5924 12.5924 12.5967 12.5967 13.0927 13.0927 13.0929 13.0929 13.2038 13.2038 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 0.9936 0.9936 0.9667 0.9667 0.0000 0.0000 0.0000 0.0000 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 0.2820 ( 7446 PWs) bands (ev): -67.3769 -67.3769 -67.3715 -67.3715 -67.3715 -67.3715 -37.8098 -37.8098 -37.7971 -37.7971 -37.7968 -37.7968 -36.9923 -36.9923 -36.9898 -36.9895 -36.9756 -36.9756 -35.7730 -35.7730 -35.7565 -35.7563 -35.7520 -35.7520 -35.6871 -35.6871 -35.6729 -35.6729 -35.6598 -35.6598 -16.8113 -16.8113 -16.7981 -16.7974 -16.7541 -16.7541 -16.3371 -16.3371 -16.3148 -16.3148 -16.2664 -16.2657 -16.2566 -16.2566 -16.2421 -16.2421 -16.2356 -16.2355 1.5446 1.5446 2.9921 2.9921 3.4971 3.4971 7.7461 7.7461 7.7894 7.7946 8.0514 8.0514 8.0926 8.0949 8.4646 8.4646 8.9864 8.9864 9.4138 9.4138 9.6540 9.6540 9.6908 9.7010 10.2927 10.2927 10.3093 10.3152 10.4268 10.4494 10.4494 10.4660 10.5752 10.5752 10.9302 10.9302 10.9756 10.9891 10.9891 10.9970 11.4865 11.4901 11.4901 11.4986 12.0285 12.0285 12.3325 12.3325 12.5697 12.5712 12.5712 12.5948 12.6799 12.6799 12.8794 12.8826 12.8826 12.8937 13.3375 13.3375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5640 ( 7470 PWs) bands (ev): -67.3769 -67.3769 -67.3714 -67.3714 -67.3714 -67.3714 -37.8094 -37.8094 -37.7958 -37.7957 -37.7956 -37.7956 -36.9926 -36.9926 -36.9905 -36.9902 -36.9755 -36.9755 -35.7736 -35.7736 -35.7573 -35.7571 -35.7524 -35.7524 -35.6873 -35.6873 -35.6729 -35.6729 -35.6598 -35.6598 -16.8137 -16.8137 -16.8009 -16.8001 -16.7610 -16.7610 -16.3398 -16.3398 -16.3117 -16.3117 -16.2785 -16.2777 -16.2704 -16.2704 -16.2497 -16.2497 -16.2342 -16.2342 2.1674 2.1674 3.1367 3.1367 3.5373 3.5373 7.6037 7.6037 7.8686 7.8686 8.1905 8.1905 8.2412 8.2484 8.5812 8.5812 8.6228 8.6266 9.0934 9.0934 9.4421 9.4421 9.4777 9.4933 10.2115 10.2361 10.2361 10.2606 10.3198 10.3198 10.3327 10.3388 10.5217 10.5217 10.8772 10.8772 10.9104 10.9408 10.9974 10.9974 11.6038 11.6038 11.6192 11.6213 11.6961 11.6961 11.9011 11.9011 11.9284 11.9513 11.9558 11.9558 12.3288 12.3288 13.2600 13.2600 13.2632 13.2692 13.5605 13.5610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8460 ( 7422 PWs) bands (ev): -67.3769 -67.3769 -67.3714 -67.3714 -67.3714 -67.3714 -37.8092 -37.8092 -37.7950 -37.7950 -37.7950 -37.7950 -36.9928 -36.9928 -36.9907 -36.9907 -36.9755 -36.9755 -35.7739 -35.7739 -35.7575 -35.7575 -35.7525 -35.7525 -35.6875 -35.6875 -35.6730 -35.6730 -35.6598 -35.6598 -16.8149 -16.8149 -16.8018 -16.8018 -16.7646 -16.7646 -16.3414 -16.3414 -16.3100 -16.3100 -16.2839 -16.2839 -16.2770 -16.2770 -16.2528 -16.2528 -16.2334 -16.2334 2.8676 2.8676 2.8795 2.8795 3.5583 3.5583 7.1687 7.1687 7.3313 7.3313 8.4436 8.4436 8.5079 8.5079 8.9352 8.9352 8.9514 8.9514 8.9961 8.9961 9.2838 9.2838 9.3208 9.3208 10.3174 10.3174 10.3326 10.3326 10.3411 10.3411 10.3448 10.3448 10.5221 10.5221 10.8058 10.8058 10.8464 10.8464 11.1529 11.1529 11.3162 11.3162 11.3329 11.3329 11.4525 11.4525 11.5753 11.5753 11.7741 11.7741 11.8002 11.8002 12.3274 12.3274 13.3921 13.3921 13.3928 13.3928 13.5948 13.5955 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 0.9286 0.9286 0.7921 0.7921 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7482 PWs) bands (ev): -67.3769 -67.3769 -67.3715 -67.3715 -67.3715 -67.3715 -37.8085 -37.8085 -37.7992 -37.7992 -37.7975 -37.7974 -36.9920 -36.9920 -36.9895 -36.9895 -36.9755 -36.9755 -35.7726 -35.7726 -35.7561 -35.7561 -35.7518 -35.7518 -35.6871 -35.6871 -35.6727 -35.6727 -35.6599 -35.6599 -16.8060 -16.8056 -16.7934 -16.7929 -16.7573 -16.7572 -16.3315 -16.3309 -16.3120 -16.3107 -16.2616 -16.2612 -16.2537 -16.2532 -16.2465 -16.2440 -16.2372 -16.2345 1.5454 1.5454 2.7501 2.7504 3.2322 3.2325 6.9983 7.0031 7.2924 7.2993 8.3198 8.3206 8.5841 8.5857 8.8851 8.8852 9.3835 9.3968 9.6470 9.6491 9.7191 9.7317 9.8972 9.9004 10.3069 10.3171 10.4383 10.4526 10.4591 10.4778 10.5564 10.5714 10.8500 10.8705 10.9873 10.9993 11.0441 11.0677 11.2460 11.2489 11.3377 11.3388 11.5138 11.5198 11.9913 11.9917 12.0635 12.0675 12.3776 12.3818 12.5273 12.5275 12.6917 12.6941 12.7595 12.7627 13.0299 13.0343 13.2749 13.2820 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 0.9996 0.9995 0.7273 0.7119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2820 ( 7477 PWs) bands (ev): -67.3769 -67.3769 -67.3715 -67.3715 -67.3715 -67.3715 -37.8082 -37.8082 -37.7986 -37.7986 -37.7969 -37.7969 -36.9922 -36.9921 -36.9899 -36.9897 -36.9756 -36.9756 -35.7729 -35.7729 -35.7565 -35.7563 -35.7521 -35.7520 -35.6872 -35.6871 -35.6727 -35.6727 -35.6599 -35.6599 -16.8071 -16.8067 -16.7950 -16.7941 -16.7602 -16.7601 -16.3324 -16.3317 -16.3109 -16.3094 -16.2671 -16.2665 -16.2595 -16.2594 -16.2493 -16.2446 -16.2413 -16.2371 1.7645 1.7646 2.8687 2.8690 3.2903 3.2908 7.2154 7.2217 7.4451 7.4538 8.3535 8.3580 8.5295 8.5459 8.7097 8.7151 9.1463 9.1726 9.3677 9.3849 9.5492 9.5669 9.7814 9.7973 10.2582 10.2803 10.2894 10.3102 10.3702 10.3772 10.5196 10.5334 10.6726 10.6959 10.9603 10.9763 11.0237 11.0389 11.2432 11.2525 11.3297 11.3464 11.4156 11.4319 11.7627 11.7709 12.3028 12.3086 12.3659 12.3826 12.5137 12.5272 12.5935 12.6139 12.9324 12.9446 13.1515 13.1591 13.2309 13.2486 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 0.9996 0.9993 0.8276 0.5849 0.0086 0.0026 0.0000 0.0000 0.0000 0.0000 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 0.5640 ( 7465 PWs) bands (ev): -67.3769 -67.3769 -67.3714 -67.3714 -67.3714 -67.3714 -37.8076 -37.8076 -37.7974 -37.7974 -37.7958 -37.7957 -36.9925 -36.9924 -36.9904 -36.9902 -36.9758 -36.9758 -35.7735 -35.7734 -35.7572 -35.7570 -35.7526 -35.7525 -35.6874 -35.6873 -35.6728 -35.6728 -35.6599 -35.6599 -16.8096 -16.8093 -16.7980 -16.7971 -16.7664 -16.7663 -16.3349 -16.3343 -16.3089 -16.3072 -16.2785 -16.2778 -16.2721 -16.2719 -16.2542 -16.2490 -16.2436 -16.2394 2.3387 2.3388 3.0839 3.0842 3.4097 3.4102 7.2133 7.2198 7.6782 7.6892 7.9531 7.9706 8.2524 8.2555 8.7460 8.7918 9.0770 9.0895 9.1100 9.1305 9.4236 9.4576 9.5451 9.5707 10.2405 10.2634 10.3092 10.3220 10.4165 10.4231 10.4962 10.5054 10.5435 10.5601 10.8381 10.8589 10.9183 10.9422 11.1602 11.1767 11.3133 11.3536 11.4710 11.4910 11.5029 11.5315 11.7780 11.7855 11.8948 11.9106 12.0422 12.0603 12.4979 12.5023 13.1810 13.1826 13.3515 13.3611 13.5282 13.5337 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 0.9414 0.4545 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 0.0000 k = 0.0000 0.2887-0.8460 ( 7478 PWs) bands (ev): -67.3769 -67.3769 -67.3714 -67.3714 -67.3714 -67.3714 -37.8073 -37.8073 -37.7968 -37.7968 -37.7952 -37.7952 -36.9926 -36.9926 -36.9906 -36.9906 -36.9759 -36.9759 -35.7737 -35.7737 -35.7574 -35.7574 -35.7528 -35.7528 -35.6874 -35.6874 -35.6728 -35.6728 -35.6599 -35.6599 -16.8109 -16.8107 -16.7994 -16.7990 -16.7697 -16.7696 -16.3365 -16.3360 -16.3081 -16.3063 -16.2838 -16.2837 -16.2783 -16.2781 -16.2568 -16.2521 -16.2431 -16.2396 2.9229 2.9229 2.9720 2.9721 3.4719 3.4721 6.8814 6.8836 7.1822 7.1835 8.3504 8.3558 8.4378 8.4626 8.7263 8.7659 8.9930 9.0390 9.2077 9.2463 9.3145 9.3359 9.5079 9.5179 10.3902 10.4015 10.4238 10.4327 10.4419 10.4513 10.4603 10.4690 10.6755 10.6805 10.6980 10.7053 10.7818 10.7902 11.1606 11.1638 11.3233 11.3476 11.3815 11.3882 11.4251 11.4509 11.4766 11.4823 11.5071 11.5251 11.5809 11.6001 12.5099 12.5141 13.2435 13.2479 13.4509 13.4589 13.7079 13.7138 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 0.8853 0.5637 0.0964 0.0615 0.0043 0.0007 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 = 0.0000-0.5774 0.0000 ( 7450 PWs) bands (ev): -67.3769 -67.3769 -67.3715 -67.3715 -67.3715 -67.3715 -37.8061 -37.8061 -37.8017 -37.8017 -37.7974 -37.7974 -36.9919 -36.9919 -36.9898 -36.9898 -36.9754 -36.9754 -35.7726 -35.7726 -35.7561 -35.7561 -35.7518 -35.7518 -35.6872 -35.6872 -35.6726 -35.6726 -35.6599 -35.6599 -16.8021 -16.8021 -16.7839 -16.7839 -16.7683 -16.7683 -16.3268 -16.3268 -16.3001 -16.3001 -16.2734 -16.2734 -16.2560 -16.2560 -16.2480 -16.2480 -16.2360 -16.2360 2.0399 2.0399 2.3115 2.3115 3.0169 3.0169 6.7377 6.7377 7.6034 7.6034 7.9597 7.9597 8.9277 8.9277 8.9674 8.9674 9.4298 9.4298 9.7520 9.7520 9.7690 9.7690 9.9692 9.9692 10.1185 10.1185 10.3850 10.3850 10.4937 10.4937 10.8958 10.8958 11.0224 11.0224 11.0407 11.0407 11.1138 11.1138 11.1666 11.1666 11.3358 11.3358 11.4319 11.4319 11.8646 11.8646 12.1293 12.1293 12.3719 12.3719 12.3762 12.3762 12.5723 12.5723 12.8337 12.8337 12.8730 12.8730 13.2745 13.2745 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 0.7548 0.7548 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 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 0.2820 ( 7462 PWs) bands (ev): -67.3769 -67.3769 -67.3715 -67.3715 -67.3715 -67.3715 -37.8056 -37.8056 -37.8012 -37.8012 -37.7969 -37.7968 -36.9921 -36.9919 -36.9900 -36.9899 -36.9756 -36.9755 -35.7729 -35.7728 -35.7565 -35.7563 -35.7522 -35.7521 -35.6873 -35.6872 -35.6726 -35.6726 -35.6600 -35.6599 -16.8037 -16.8032 -16.7862 -16.7854 -16.7707 -16.7705 -16.3275 -16.3269 -16.3009 -16.3006 -16.2741 -16.2733 -16.2628 -16.2623 -16.2533 -16.2525 -16.2397 -16.2393 2.2163 2.2165 2.4844 2.4849 3.1025 3.1036 6.9595 6.9614 7.7352 7.7397 7.8042 7.8087 8.6433 8.6678 9.1683 9.1869 9.2598 9.2949 9.3282 9.3293 9.4744 9.4799 9.9364 9.9505 10.1058 10.1084 10.3703 10.3894 10.4055 10.4093 10.8533 10.8743 10.9265 10.9326 10.9794 10.9996 11.0271 11.0534 11.1150 11.1415 11.2186 11.2502 11.3632 11.3859 11.6747 11.6999 11.9660 11.9779 12.3170 12.3245 12.4536 12.4702 12.7302 12.7346 12.9396 12.9503 13.0352 13.0607 13.3639 13.3727 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 0.9994 0.2910 0.0717 0.0000 0.0000 0.0000 0.0000 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 0.5640 ( 7492 PWs) bands (ev): -67.3769 -67.3769 -67.3715 -67.3715 -67.3714 -67.3714 -37.8047 -37.8046 -37.8003 -37.8003 -37.7959 -37.7958 -36.9924 -36.9922 -36.9903 -36.9902 -36.9760 -36.9760 -35.7734 -35.7733 -35.7571 -35.7569 -35.7528 -35.7526 -35.6874 -35.6873 -35.6727 -35.6726 -35.6601 -35.6600 -16.8064 -16.8060 -16.7902 -16.7894 -16.7757 -16.7755 -16.3291 -16.3285 -16.3037 -16.3035 -16.2767 -16.2765 -16.2743 -16.2734 -16.2611 -16.2605 -16.2448 -16.2447 2.6545 2.6550 2.8919 2.8926 3.2709 3.2723 6.9521 6.9595 7.6240 7.6273 7.6947 7.7253 8.4050 8.4320 8.8113 8.8410 8.9916 9.0057 9.2541 9.2603 9.4974 9.5014 9.7415 9.7541 10.2651 10.2661 10.3776 10.3977 10.4843 10.4867 10.6644 10.6833 10.7873 10.8134 10.8178 10.8328 10.9416 10.9507 11.0496 11.0949 11.2561 11.2617 11.2907 11.3023 11.4284 11.4675 11.5334 11.5498 11.9103 11.9252 12.0605 12.0863 12.6070 12.6087 13.1547 13.1593 13.5295 13.5440 13.5948 13.5972 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 0.9991 0.9986 0.9883 0.9731 0.0034 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 k = 0.0000-0.5774-0.8460 ( 7484 PWs) bands (ev): -67.3769 -67.3769 -67.3714 -67.3714 -67.3714 -67.3714 -37.8042 -37.8042 -37.7998 -37.7998 -37.7953 -37.7953 -36.9924 -36.9924 -36.9904 -36.9904 -36.9762 -36.9762 -35.7736 -35.7736 -35.7573 -35.7573 -35.7530 -35.7530 -35.6874 -35.6874 -35.6727 -35.6727 -35.6601 -35.6601 -16.8077 -16.8077 -16.7919 -16.7919 -16.7782 -16.7782 -16.3300 -16.3300 -16.3057 -16.3057 -16.2820 -16.2820 -16.2758 -16.2758 -16.2637 -16.2637 -16.2464 -16.2464 2.9675 2.9675 3.1439 3.1439 3.3235 3.3235 6.5469 6.5469 7.2387 7.2387 7.9723 7.9723 8.3890 8.3890 9.0685 9.0685 9.0964 9.0964 9.2141 9.2141 9.2688 9.2688 9.6909 9.6909 10.4965 10.4965 10.5123 10.5123 10.5277 10.5277 10.5809 10.5809 10.6256 10.6256 10.7119 10.7119 10.8942 10.8942 11.1287 11.1287 11.2381 11.2381 11.2916 11.2916 11.4014 11.4014 11.4331 11.4331 11.4519 11.4519 11.4849 11.4849 12.6094 12.6094 13.2056 13.2056 13.6964 13.6964 13.7889 13.7889 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 0.9998 0.9998 0.9875 0.9875 0.0242 0.0242 0.0024 0.0024 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7447 PWs) bands (ev): -67.3769 -67.3769 -67.3715 -67.3715 -67.3715 -67.3715 -37.8060 -37.8060 -37.8018 -37.8018 -37.7973 -37.7973 -36.9919 -36.9919 -36.9898 -36.9898 -36.9754 -36.9754 -35.7726 -35.7726 -35.7561 -35.7561 -35.7518 -35.7518 -35.6872 -35.6872 -35.6726 -35.6726 -35.6599 -35.6599 -16.8014 -16.8014 -16.7851 -16.7851 -16.7678 -16.7678 -16.3262 -16.3262 -16.3017 -16.3017 -16.2727 -16.2727 -16.2564 -16.2564 -16.2456 -16.2456 -16.2377 -16.2377 1.9498 1.9498 2.5534 2.5534 2.8412 2.8412 7.1019 7.1019 7.2161 7.2161 7.9006 7.9006 8.9601 8.9601 9.1093 9.1093 9.3252 9.3252 9.7685 9.7685 9.8609 9.8609 9.9685 9.9685 10.0715 10.0715 10.4950 10.4950 10.5753 10.5753 10.7049 10.7049 10.7469 10.7469 10.9560 10.9560 11.1333 11.1333 11.2846 11.2846 11.3820 11.3820 11.7618 11.7618 11.8032 11.8032 11.9770 11.9770 12.3632 12.3632 12.4143 12.4143 12.6731 12.6731 12.7506 12.7506 12.9039 12.9039 13.1463 13.1463 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 0.9925 0.9925 0.0937 0.0937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2820 ( 7453 PWs) bands (ev): -67.3769 -67.3769 -67.3715 -67.3715 -67.3715 -67.3715 -37.8056 -37.8056 -37.8013 -37.8013 -37.7969 -37.7968 -36.9920 -36.9920 -36.9900 -36.9899 -36.9756 -36.9756 -35.7729 -35.7728 -35.7565 -35.7563 -35.7522 -35.7521 -35.6873 -35.6872 -35.6726 -35.6726 -35.6600 -35.6599 -16.8028 -16.8028 -16.7871 -16.7865 -16.7702 -16.7702 -16.3270 -16.3264 -16.3024 -16.3021 -16.2734 -16.2731 -16.2630 -16.2627 -16.2507 -16.2498 -16.2414 -16.2412 2.1379 2.1381 2.6957 2.6958 2.9541 2.9546 7.2060 7.2079 7.3842 7.3885 7.8964 7.8967 8.6634 8.6748 9.1561 9.1747 9.1765 9.2015 9.3848 9.4129 9.6418 9.6522 9.8422 9.8458 10.1243 10.1254 10.3974 10.4236 10.5692 10.5760 10.6365 10.6415 10.6456 10.6521 10.9766 10.9788 11.0264 11.0441 11.2386 11.2578 11.3261 11.3302 11.4922 11.4969 11.5555 11.5879 11.9914 11.9945 12.4127 12.4138 12.5283 12.5323 12.7445 12.7544 12.8710 12.8721 13.0766 13.0789 13.1690 13.1801 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 0.9997 0.9989 0.8625 0.8232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5640 ( 7485 PWs) bands (ev): -67.3769 -67.3769 -67.3715 -67.3715 -67.3714 -67.3714 -37.8047 -37.8047 -37.8002 -37.8002 -37.7959 -37.7959 -36.9923 -36.9922 -36.9903 -36.9902 -36.9760 -36.9760 -35.7734 -35.7733 -35.7571 -35.7569 -35.7527 -35.7527 -35.6873 -35.6873 -35.6727 -35.6726 -35.6601 -35.6600 -16.8058 -16.8057 -16.7908 -16.7902 -16.7753 -16.7753 -16.3287 -16.3281 -16.3047 -16.3045 -16.2768 -16.2764 -16.2747 -16.2743 -16.2580 -16.2572 -16.2467 -16.2465 2.6093 2.6097 3.0051 3.0052 3.2023 3.2029 6.9006 6.9035 7.6608 7.6630 7.7396 7.7527 8.5270 8.5282 8.7706 8.7901 8.9209 8.9274 9.2833 9.2907 9.4639 9.4651 9.7664 9.7683 10.2714 10.2739 10.3784 10.4045 10.5118 10.5312 10.6311 10.6393 10.6452 10.6496 10.8187 10.8458 10.9222 10.9240 11.1455 11.1731 11.2650 11.2773 11.3394 11.3634 11.3681 11.3922 11.5549 11.5560 11.9387 11.9453 12.0262 12.0403 12.6732 12.6756 13.2354 13.2387 13.4823 13.4878 13.5240 13.5318 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 0.9982 0.9956 0.7031 0.2876 0.2226 0.0465 0.0000 0.0000 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 0.4330-0.8460 ( 7490 PWs) bands (ev): -67.3769 -67.3769 -67.3714 -67.3714 -67.3714 -67.3714 -37.8043 -37.8043 -37.7996 -37.7996 -37.7954 -37.7954 -36.9924 -36.9924 -36.9904 -36.9904 -36.9762 -36.9762 -35.7736 -35.7736 -35.7573 -35.7573 -35.7530 -35.7530 -35.6874 -35.6874 -35.6727 -35.6727 -35.6601 -35.6601 -16.8073 -16.8073 -16.7925 -16.7925 -16.7780 -16.7780 -16.3297 -16.3297 -16.3066 -16.3066 -16.2821 -16.2821 -16.2766 -16.2766 -16.2604 -16.2604 -16.2483 -16.2483 2.9671 2.9671 3.1300 3.1300 3.3411 3.3411 6.5118 6.5118 7.3027 7.3027 7.8434 7.8434 8.6767 8.6767 8.8099 8.8099 9.1789 9.1789 9.1908 9.1908 9.2668 9.2668 9.7417 9.7417 10.3830 10.3830 10.5701 10.5701 10.5788 10.5788 10.6055 10.6055 10.6291 10.6291 10.7234 10.7234 10.7769 10.7769 11.1555 11.1555 11.1874 11.1874 11.3548 11.3548 11.3987 11.3987 11.4181 11.4181 11.4455 11.4455 11.4723 11.4723 12.6338 12.6338 13.3116 13.3116 13.6523 13.6523 13.8042 13.8042 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 0.4323 0.4323 0.0293 0.0293 0.0072 0.0072 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3511 ev ! total energy = -959.93115138 Ry Harris-Foulkes estimate = -959.93115104 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -506.47016790 Ry hartree contribution = 284.44720173 Ry xc contribution = -147.01035452 Ry ewald contribution = -590.89674227 Ry smearing contrib. (-TS) = -0.00108842 Ry convergence has been achieved in 21 iterations Writing output data file ScMnGe.save init_run : 11.30s CPU 18.24s WALL ( 1 calls) electrons : 548.33s CPU 556.06s WALL ( 1 calls) Called by init_run: wfcinit : 5.78s CPU 6.79s WALL ( 1 calls) potinit : 0.62s CPU 2.10s WALL ( 1 calls) Called by electrons: c_bands : 423.92s CPU 428.94s WALL ( 21 calls) sum_band : 91.26s CPU 92.21s WALL ( 21 calls) v_of_rho : 1.19s CPU 1.84s WALL ( 22 calls) v_h : 0.11s CPU 0.11s WALL ( 22 calls) v_xc : 1.07s CPU 1.43s WALL ( 22 calls) newd : 31.82s CPU 32.01s WALL ( 22 calls) mix_rho : 0.93s CPU 1.89s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.53s WALL ( 688 calls) cegterg : 414.69s CPU 419.45s WALL ( 336 calls) Called by sum_band: sum_band:bec : 4.55s CPU 4.69s WALL ( 336 calls) addusdens : 14.66s CPU 14.68s WALL ( 21 calls) Called by *egterg: h_psi : 172.31s CPU 175.01s WALL ( 1644 calls) s_psi : 22.08s CPU 22.14s WALL ( 1644 calls) g_psi : 0.29s CPU 0.29s WALL ( 1292 calls) cdiaghg : 157.45s CPU 157.51s WALL ( 1628 calls) cegterg:over : 29.92s CPU 29.81s WALL ( 1292 calls) cegterg:upda : 9.77s CPU 9.93s WALL ( 1292 calls) cegterg:last : 4.14s CPU 4.15s WALL ( 336 calls) Called by h_psi: h_psi:vloc : 130.09s CPU 131.52s WALL ( 1644 calls) h_psi:vnl : 41.89s CPU 43.08s WALL ( 1644 calls) add_vuspsi : 16.95s CPU 17.74s WALL ( 1644 calls) General routines calbec : 33.65s CPU 33.94s WALL ( 1980 calls) fft : 2.39s CPU 3.60s WALL ( 666 calls) ffts : 0.10s CPU 0.14s WALL ( 172 calls) fftw : 132.98s CPU 133.77s WALL ( 476324 calls) interpolate : 0.72s CPU 0.80s WALL ( 172 calls) Parallel routines fft_scatter : 89.94s CPU 89.47s WALL ( 477162 calls) PWSCF : 9m29.26s CPU 10m10.47s WALL This run was terminated on: 8:44:45 2Jan2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=