Program PWSCF v.5.3.0 (svn rev. 11974) starts on 4Dec2016 at 3: 3: 0 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 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 55 55 15 1483 1483 219 Max 56 56 16 1486 1486 222 Sum 3559 3559 1003 94955 94955 14067 bravais-lattice index = 14 lattice parameter (alat) = 12.6895 a.u. unit-cell volume = 981.8882 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.689510 celldm(2)= 1.000000 celldm(3)= 0.554877 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 0.554877 ) 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 1.802201 ) 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 Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 1.00) Ru 16.00 101.07000 Ru( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.3003668), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6007336), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9011004), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3003668), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6007336), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9011004), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3003668), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6007336), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9011004), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3003668), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6007336), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9011004), 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: 94955 G-vectors FFT dimensions: ( 75, 75, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 380, 116) NL pseudopotentials 0.71 Mb ( 190, 246) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1486) G-vector shells 0.01 Mb ( 718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 380, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 0.87 Mb ( 246, 2, 116) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 95.99013, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 79.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 28.5 secs total energy = -975.18533972 Ry Harris-Foulkes estimate = -976.75532651 Ry estimated scf accuracy < 1.96427388 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 3.9 total cpu time spent up to now is 52.6 secs total energy = -974.07700354 Ry Harris-Foulkes estimate = -979.23337561 Ry estimated scf accuracy < 17.92768787 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 4.8 total cpu time spent up to now is 70.7 secs total energy = -976.27907135 Ry Harris-Foulkes estimate = -976.41157423 Ry estimated scf accuracy < 0.32665707 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.1 total cpu time spent up to now is 89.6 secs total energy = -976.34563874 Ry Harris-Foulkes estimate = -976.35868730 Ry estimated scf accuracy < 0.02987228 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 5.0 total cpu time spent up to now is 109.3 secs total energy = -976.35137921 Ry Harris-Foulkes estimate = -976.35203255 Ry estimated scf accuracy < 0.00137932 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 5.6 total cpu time spent up to now is 128.0 secs total energy = -976.35169918 Ry Harris-Foulkes estimate = -976.35188612 Ry estimated scf accuracy < 0.00046420 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 2.6 total cpu time spent up to now is 146.5 secs total energy = -976.35177852 Ry Harris-Foulkes estimate = -976.35178057 Ry estimated scf accuracy < 0.00000476 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-09, avg # of iterations = 3.8 total cpu time spent up to now is 164.6 secs total energy = -976.35178063 Ry Harris-Foulkes estimate = -976.35178074 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 2.8 total cpu time spent up to now is 181.7 secs total energy = -976.35178070 Ry Harris-Foulkes estimate = -976.35178070 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 3.1 total cpu time spent up to now is 201.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11805 PWs) bands (ev): -54.6800 -54.6800 -54.6614 -54.6614 -54.6614 -54.6614 -45.3463 -45.3463 -45.3378 -45.3378 -45.3378 -45.3378 -27.3000 -27.3000 -27.2925 -27.2925 -27.2446 -27.2446 -24.2346 -24.2346 -24.1902 -24.1902 -24.0927 -24.0927 -24.0498 -24.0498 -24.0426 -24.0426 -24.0154 -24.0154 -19.6821 -19.6821 -19.6801 -19.6801 -19.6414 -19.6414 -12.0769 -12.0769 -12.0219 -12.0219 -11.9648 -11.9648 -11.9256 -11.9256 -11.9167 -11.9167 -11.8548 -11.8548 5.3232 5.3232 7.0459 7.0459 7.7989 7.7989 11.2448 11.2448 11.2692 11.2692 11.8427 11.8427 11.9267 11.9267 12.1474 12.1474 12.7006 12.7006 13.2455 13.2455 13.2581 13.2581 13.3337 13.3337 14.0073 14.0073 14.0311 14.0311 14.2788 14.2788 14.4545 14.4545 14.4652 14.4652 14.7937 14.7937 14.8250 14.8250 15.0109 15.0109 15.0631 15.0631 16.4751 16.4751 16.6740 16.6740 17.1552 17.1552 17.1870 17.1870 17.1894 17.1894 17.2101 17.2101 18.2561 18.2561 18.3952 18.3952 18.4953 18.4953 18.5178 18.5178 18.6473 18.6473 19.5621 19.5621 19.8979 19.8979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3004 ( 11870 PWs) bands (ev): -54.6798 -54.6798 -54.6612 -54.6612 -54.6612 -54.6612 -45.3458 -45.3458 -45.3373 -45.3373 -45.3373 -45.3373 -27.3010 -27.3010 -27.2943 -27.2931 -27.2456 -27.2456 -24.2349 -24.2349 -24.1904 -24.1904 -24.0935 -24.0924 -24.0553 -24.0522 -24.0462 -24.0462 -24.0184 -24.0184 -19.6854 -19.6854 -19.6823 -19.6811 -19.6452 -19.6452 -12.0793 -12.0793 -12.0190 -12.0190 -11.9841 -11.9809 -11.9469 -11.9469 -11.9295 -11.9295 -11.8536 -11.8527 5.6559 5.6559 7.1721 7.1721 7.7134 7.7134 11.5430 11.5790 11.5912 11.5912 12.0265 12.0265 12.0529 12.0710 12.1234 12.1234 12.4892 12.4892 13.2232 13.2232 13.2324 13.2576 13.3506 13.3506 13.7447 13.7447 13.7974 13.8237 13.9255 13.9721 13.9721 14.0689 14.1709 14.1709 14.7041 14.7041 14.7357 14.8131 15.3794 15.3794 15.5414 15.5752 15.6196 15.6196 16.6473 16.6473 17.2130 17.2130 17.3860 17.3860 17.5123 17.5600 17.5600 17.5710 17.8879 17.9727 17.9727 18.0144 18.5480 18.7417 18.7417 18.8156 18.8333 18.8333 19.4539 19.4539 19.5182 19.6120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6007 ( 11864 PWs) bands (ev): -54.6794 -54.6794 -54.6608 -54.6608 -54.6608 -54.6608 -45.3448 -45.3448 -45.3361 -45.3361 -45.3361 -45.3361 -27.3029 -27.3029 -27.2967 -27.2955 -27.2472 -27.2472 -24.2355 -24.2355 -24.1908 -24.1908 -24.0945 -24.0935 -24.0621 -24.0591 -24.0531 -24.0531 -24.0243 -24.0243 -19.6919 -19.6919 -19.6855 -19.6843 -19.6527 -19.6527 -12.0882 -12.0882 -12.0252 -12.0252 -12.0195 -12.0164 -11.9765 -11.9765 -11.9504 -11.9504 -11.8496 -11.8489 6.5061 6.5061 7.4341 7.4341 7.5460 7.5460 11.4193 11.4193 11.8091 11.8091 12.0931 12.1285 12.1285 12.1418 12.3139 12.3937 12.3937 12.4319 12.9356 12.9793 12.9793 12.9965 13.1967 13.1967 13.8936 13.8936 13.9511 13.9660 13.9660 13.9872 14.1391 14.1812 14.1812 14.2036 14.6233 14.6358 14.6358 14.7344 15.0135 15.0135 15.7920 15.8357 15.8357 15.8906 16.0300 16.0300 16.7658 16.7658 16.9925 17.1135 17.1135 17.1135 17.2183 17.2183 18.5090 18.5190 18.5190 18.6299 18.6648 18.6648 18.7141 18.8141 18.8441 18.9686 18.9686 18.9707 19.0645 19.0645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9011 ( 11840 PWs) bands (ev): -54.6792 -54.6792 -54.6606 -54.6606 -54.6606 -54.6606 -45.3443 -45.3443 -45.3355 -45.3355 -45.3355 -45.3355 -27.3039 -27.3039 -27.2973 -27.2973 -27.2480 -27.2480 -24.2359 -24.2359 -24.1910 -24.1910 -24.0951 -24.0951 -24.0634 -24.0634 -24.0566 -24.0566 -24.0272 -24.0272 -19.6951 -19.6951 -19.6865 -19.6865 -19.6564 -19.6564 -12.0950 -12.0950 -12.0393 -12.0393 -12.0356 -12.0356 -11.9799 -11.9799 -11.9584 -11.9584 -11.8472 -11.8472 7.1445 7.1445 7.4607 7.4607 7.5619 7.5619 10.5769 10.5769 11.6720 11.6720 12.1299 12.1299 12.1360 12.1360 12.5159 12.5159 12.5558 12.5558 12.9144 12.9144 12.9336 12.9336 13.2068 13.2068 13.9749 13.9749 14.2201 14.2201 14.2639 14.2639 14.3369 14.3369 14.3999 14.3999 15.0542 15.0542 15.1968 15.1968 15.3832 15.3832 15.6000 15.6000 15.7544 15.7544 15.8617 15.8617 15.9182 15.9182 16.2975 16.2975 16.3552 16.3552 17.2121 17.2121 18.3749 18.3749 18.5697 18.5697 18.5851 18.5851 18.6788 18.6788 19.2904 19.2904 19.3550 19.3550 19.6517 19.6517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 11827 PWs) bands (ev): -54.6799 -54.6799 -54.6615 -54.6615 -54.6614 -54.6614 -45.3452 -45.3452 -45.3389 -45.3389 -45.3378 -45.3378 -27.2997 -27.2997 -27.2928 -27.2927 -27.2447 -27.2447 -24.2336 -24.2336 -24.1911 -24.1911 -24.0931 -24.0931 -24.0502 -24.0501 -24.0425 -24.0424 -24.0149 -24.0149 -19.6808 -19.6806 -19.6762 -19.6759 -19.6469 -19.6469 -12.0650 -12.0624 -12.0129 -12.0073 -11.9591 -11.9590 -11.9395 -11.9386 -11.9199 -11.9120 -11.8768 -11.8727 5.6147 5.6166 6.9466 6.9625 7.4669 7.4836 10.8332 10.8482 11.1119 11.1366 11.7501 11.7524 12.1016 12.1416 12.2556 12.2574 12.7571 12.7711 13.1999 13.2119 13.3433 13.3448 13.3589 13.3613 13.9973 14.0091 14.1272 14.1348 14.3361 14.3475 14.3629 14.4431 14.8206 14.8363 14.8532 14.9556 14.9744 15.0751 15.1212 15.1505 15.2467 15.2988 16.1013 16.1064 16.3554 16.3581 16.8551 16.8714 17.0911 17.1157 17.2053 17.2362 17.4488 17.5131 17.9112 17.9871 18.0436 18.0876 18.5747 18.5959 18.8593 18.8606 19.4874 19.5051 19.7380 19.7893 19.9604 19.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8719 0.6728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3004 ( 11869 PWs) bands (ev): -54.6797 -54.6797 -54.6613 -54.6613 -54.6612 -54.6612 -45.3447 -45.3447 -45.3384 -45.3384 -45.3373 -45.3373 -27.3008 -27.3006 -27.2943 -27.2933 -27.2458 -27.2457 -24.2342 -24.2338 -24.1909 -24.1907 -24.0936 -24.0933 -24.0547 -24.0529 -24.0466 -24.0465 -24.0179 -24.0179 -19.6841 -19.6835 -19.6787 -19.6777 -19.6503 -19.6501 -12.0674 -12.0649 -12.0108 -12.0053 -11.9782 -11.9753 -11.9599 -11.9578 -11.9330 -11.9246 -11.8750 -11.8717 5.9180 5.9210 7.0766 7.0931 7.4796 7.4960 11.0942 11.1340 11.3156 11.3609 11.8220 11.8340 12.1234 12.1317 12.3537 12.3844 12.6718 12.6895 13.1408 13.1703 13.3267 13.3422 13.3929 13.3995 13.7461 13.7793 13.8313 13.8738 13.9830 14.0247 14.2784 14.3342 14.4474 14.4690 14.7894 14.8017 14.9380 14.9858 15.2744 15.3356 15.3959 15.4536 15.5767 15.5936 16.2164 16.2558 16.9824 16.9932 17.2707 17.3337 17.4523 17.5015 17.6036 17.6378 17.9997 18.0888 18.2478 18.3443 18.4295 18.4682 18.5668 18.5984 19.3740 19.4266 19.4853 19.6288 19.8816 19.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6007 ( 11865 PWs) bands (ev): -54.6793 -54.6793 -54.6609 -54.6609 -54.6608 -54.6608 -45.3437 -45.3437 -45.3372 -45.3372 -45.3361 -45.3361 -27.3026 -27.3025 -27.2964 -27.2954 -27.2479 -27.2478 -24.2351 -24.2347 -24.1903 -24.1900 -24.0948 -24.0946 -24.0614 -24.0595 -24.0546 -24.0545 -24.0237 -24.0236 -19.6902 -19.6898 -19.6829 -19.6820 -19.6570 -19.6568 -12.0769 -12.0750 -12.0216 -12.0202 -12.0121 -12.0111 -11.9872 -11.9788 -11.9534 -11.9431 -11.8703 -11.8679 6.6660 6.6711 7.3711 7.3842 7.4807 7.4936 11.2187 11.2245 11.4025 11.4205 11.8608 11.8768 12.0829 12.1549 12.4508 12.4569 12.7361 12.7415 12.9347 12.9777 13.0509 13.1067 13.4427 13.4568 13.9251 13.9403 13.9656 14.0110 14.0977 14.1323 14.1878 14.2075 14.2818 14.3399 14.5595 14.5773 14.7930 14.8668 15.1838 15.2179 15.3063 15.4364 15.5797 15.6529 15.7538 15.7973 16.5582 16.5724 16.9057 16.9521 17.1049 17.1234 17.3539 17.3982 18.3711 18.4884 18.5618 18.6455 18.6878 18.7335 18.9569 19.0331 19.1516 19.2407 19.4050 19.4679 19.7099 19.7976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1414 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.9011 ( 11850 PWs) bands (ev): -54.6791 -54.6791 -54.6607 -54.6607 -54.6606 -54.6606 -45.3432 -45.3432 -45.3367 -45.3367 -45.3355 -45.3355 -27.3035 -27.3035 -27.2969 -27.2969 -27.2489 -27.2489 -24.2354 -24.2354 -24.1898 -24.1898 -24.0957 -24.0957 -24.0635 -24.0634 -24.0585 -24.0584 -24.0264 -24.0264 -19.6932 -19.6930 -19.6847 -19.6845 -19.6602 -19.6601 -12.0842 -12.0831 -12.0374 -12.0363 -12.0321 -12.0311 -11.9887 -11.9775 -11.9607 -11.9486 -11.8676 -11.8656 7.1531 7.1533 7.4701 7.4713 7.5935 7.5949 10.6719 10.6763 11.1507 11.1514 11.8090 11.8171 12.4606 12.4719 12.6144 12.6283 12.7182 12.7198 12.8902 12.8950 13.1334 13.1370 13.3758 13.3850 14.0793 14.1070 14.1963 14.2213 14.2949 14.3089 14.3655 14.4378 14.5376 14.5449 14.7813 14.8057 14.9119 14.9151 15.3497 15.3765 15.4245 15.5025 15.5962 15.6078 15.7560 15.7777 15.8139 15.8795 16.0514 16.0718 16.1030 16.1152 17.3545 17.3842 18.3917 18.4690 18.6912 18.7794 18.9291 19.0186 19.0953 19.1690 19.4711 19.5241 19.6207 19.7173 20.0348 20.0909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11870 PWs) bands (ev): -54.6799 -54.6799 -54.6615 -54.6615 -54.6614 -54.6614 -45.3435 -45.3435 -45.3407 -45.3407 -45.3378 -45.3378 -27.2994 -27.2994 -27.2931 -27.2931 -27.2447 -27.2447 -24.2326 -24.2326 -24.1921 -24.1921 -24.0935 -24.0935 -24.0505 -24.0505 -24.0423 -24.0423 -24.0145 -24.0145 -19.6800 -19.6800 -19.6678 -19.6678 -19.6559 -19.6559 -12.0485 -12.0485 -11.9882 -11.9882 -11.9635 -11.9635 -11.9394 -11.9394 -11.9307 -11.9307 -11.8941 -11.8941 6.3396 6.3396 6.3716 6.3716 7.2118 7.2118 10.5769 10.5769 11.1124 11.1124 11.3855 11.3855 12.3938 12.3938 12.3948 12.3948 12.9230 12.9230 13.1531 13.1531 13.3418 13.3418 13.4732 13.4732 13.8106 13.8106 14.0391 14.0391 14.3679 14.3679 14.8337 14.8337 14.8966 14.8966 14.9151 14.9151 15.2600 15.2600 15.3283 15.3283 15.6883 15.6883 15.7600 15.7600 16.0470 16.0470 16.7534 16.7534 16.9152 16.9152 17.3224 17.3224 17.5766 17.5766 17.7502 17.7502 18.1279 18.1279 18.4098 18.4098 19.1829 19.1829 19.4490 19.4490 19.9696 19.9696 20.0234 20.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0755 0.0755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3004 ( 11848 PWs) bands (ev): -54.6797 -54.6797 -54.6613 -54.6613 -54.6612 -54.6612 -45.3430 -45.3430 -45.3401 -45.3401 -45.3372 -45.3372 -27.3005 -27.3002 -27.2943 -27.2935 -27.2460 -27.2459 -24.2335 -24.2328 -24.1915 -24.1910 -24.0942 -24.0938 -24.0540 -24.0536 -24.0471 -24.0468 -24.0173 -24.0173 -19.6836 -19.6825 -19.6709 -19.6703 -19.6588 -19.6581 -12.0509 -12.0490 -11.9949 -11.9934 -11.9799 -11.9777 -11.9542 -11.9535 -11.9402 -11.9387 -11.8982 -11.8967 6.5205 6.5243 6.6187 6.6266 7.2819 7.2970 10.8105 10.8429 11.3247 11.3333 11.3832 11.4273 12.1584 12.1824 12.7936 12.7948 12.8338 12.8815 13.0602 13.0736 13.1463 13.1502 13.5825 13.6011 13.6169 13.6477 13.8921 13.9055 14.0309 14.0469 14.5568 14.5590 14.7458 14.8604 14.9071 14.9484 14.9587 15.0023 15.1358 15.1525 15.5121 15.5238 15.6159 15.6344 15.8474 15.9377 16.9920 17.0145 17.0848 17.1288 17.1812 17.2043 17.8184 17.8828 17.9824 18.0659 18.1732 18.2571 18.5437 18.6029 18.7775 18.8441 19.3268 19.3825 19.9508 20.0464 20.1988 20.2818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 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 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6007 ( 11876 PWs) bands (ev): -54.6793 -54.6793 -54.6609 -54.6609 -54.6608 -54.6608 -45.3419 -45.3419 -45.3390 -45.3390 -45.3361 -45.3361 -27.3024 -27.3021 -27.2960 -27.2952 -27.2485 -27.2485 -24.2347 -24.2339 -24.1898 -24.1893 -24.0957 -24.0952 -24.0600 -24.0598 -24.0565 -24.0561 -24.0230 -24.0230 -19.6897 -19.6889 -19.6764 -19.6762 -19.6639 -19.6632 -12.0604 -12.0579 -12.0223 -12.0201 -12.0149 -12.0137 -11.9733 -11.9727 -11.9463 -11.9453 -11.8973 -11.8960 6.9186 6.9332 7.2204 7.2333 7.4199 7.4435 10.8419 10.8528 11.3514 11.3638 11.7385 11.7629 12.0471 12.1076 12.4033 12.4636 12.9829 13.0630 13.0678 13.1262 13.3315 13.3344 13.3918 13.3964 13.8839 13.8975 13.9832 14.0142 14.1124 14.1493 14.2413 14.2639 14.3339 14.4382 14.6830 14.7127 14.9951 15.0099 15.0492 15.0798 15.1070 15.1128 15.5414 15.5610 15.5868 15.6418 16.2251 16.2578 16.9177 16.9432 17.1512 17.1696 17.4029 17.4472 18.4136 18.4481 18.6455 18.8471 18.8875 18.9634 18.9720 19.0099 19.5216 19.6789 19.7275 19.7780 20.4502 20.5638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0639 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.9011 ( 11900 PWs) bands (ev): -54.6791 -54.6791 -54.6607 -54.6607 -54.6606 -54.6606 -45.3414 -45.3414 -45.3385 -45.3385 -45.3356 -45.3356 -27.3032 -27.3032 -27.2964 -27.2964 -27.2498 -27.2498 -24.2350 -24.2350 -24.1887 -24.1887 -24.0965 -24.0965 -24.0628 -24.0628 -24.0609 -24.0609 -24.0258 -24.0258 -19.6924 -19.6924 -19.6792 -19.6792 -19.6662 -19.6662 -12.0676 -12.0676 -12.0390 -12.0390 -12.0329 -12.0329 -11.9784 -11.9784 -11.9452 -11.9452 -11.8945 -11.8945 7.1609 7.1609 7.4858 7.4858 7.6240 7.6240 10.8031 10.8031 10.9127 10.9127 11.4143 11.4143 12.5871 12.5871 12.6384 12.6384 12.9204 12.9204 13.2441 13.2441 13.3334 13.3334 13.4681 13.4681 14.0494 14.0494 14.1293 14.1293 14.1652 14.1652 14.4226 14.4226 14.5804 14.5804 14.6723 14.6723 14.7925 14.7925 15.1251 15.1251 15.2939 15.2939 15.4544 15.4544 15.6654 15.6654 15.7501 15.7501 16.0913 16.0913 16.1659 16.1659 17.4391 17.4391 18.5203 18.5203 19.1247 19.1247 19.2840 19.2840 19.5026 19.5026 19.5977 19.5977 19.8451 19.8451 20.4784 20.4785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 11842 PWs) bands (ev): -54.6799 -54.6799 -54.6615 -54.6615 -54.6615 -54.6615 -45.3435 -45.3435 -45.3407 -45.3407 -45.3378 -45.3378 -27.2994 -27.2994 -27.2931 -27.2931 -27.2447 -27.2447 -24.2326 -24.2326 -24.1921 -24.1921 -24.0934 -24.0934 -24.0505 -24.0505 -24.0423 -24.0423 -24.0144 -24.0144 -19.6796 -19.6796 -19.6685 -19.6685 -19.6555 -19.6555 -12.0448 -12.0448 -11.9975 -11.9975 -11.9617 -11.9617 -11.9422 -11.9422 -11.9186 -11.9186 -11.8997 -11.8997 6.1337 6.1337 6.7732 6.7732 6.9998 6.9998 10.6906 10.6906 11.0419 11.0419 11.2838 11.2838 12.3936 12.3936 12.5496 12.5496 12.7210 12.7210 13.2954 13.2954 13.3833 13.3833 13.4945 13.4945 13.7628 13.7628 14.3572 14.3572 14.3897 14.3897 14.5292 14.5292 14.6955 14.6955 14.9456 14.9456 15.1446 15.1446 15.3068 15.3068 15.6267 15.6267 16.1019 16.1019 16.3648 16.3648 16.4161 16.4161 17.0176 17.0176 17.4184 17.4184 17.4606 17.4606 17.6472 17.6472 17.8650 17.8650 18.3513 18.3513 19.3276 19.3276 19.6071 19.6071 19.7541 19.7541 20.2080 20.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3004 ( 11845 PWs) bands (ev): -54.6797 -54.6797 -54.6613 -54.6613 -54.6613 -54.6613 -45.3430 -45.3430 -45.3401 -45.3401 -45.3372 -45.3372 -27.3004 -27.3003 -27.2943 -27.2935 -27.2460 -27.2459 -24.2333 -24.2329 -24.1913 -24.1911 -24.0942 -24.0938 -24.0540 -24.0536 -24.0470 -24.0469 -24.0173 -24.0173 -19.6830 -19.6827 -19.6710 -19.6709 -19.6585 -19.6581 -12.0473 -12.0460 -12.0033 -12.0013 -11.9783 -11.9762 -11.9579 -11.9556 -11.9292 -11.9291 -11.9018 -11.9010 6.3719 6.3772 6.9212 6.9245 7.1270 7.1342 10.9039 10.9084 11.1740 11.1839 11.4039 11.4127 12.2517 12.2667 12.7229 12.7348 12.8134 12.8161 13.2003 13.2123 13.2388 13.2474 13.4473 13.4500 13.5970 13.6020 14.0265 14.0551 14.2135 14.2182 14.4357 14.4509 14.5876 14.5901 14.8369 14.8740 14.9286 14.9622 15.1928 15.2219 15.4379 15.4584 15.7095 15.7388 15.8763 15.9632 16.9110 16.9167 17.3796 17.3967 17.4403 17.4464 17.6788 17.6882 17.8076 17.8195 18.1435 18.1674 18.3089 18.3655 18.7736 18.8429 19.7206 19.7287 19.8422 19.9618 20.2164 20.2258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.0681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6007 ( 11889 PWs) bands (ev): -54.6793 -54.6793 -54.6609 -54.6609 -54.6609 -54.6609 -45.3419 -45.3419 -45.3390 -45.3390 -45.3361 -45.3361 -27.3023 -27.3022 -27.2960 -27.2952 -27.2485 -27.2485 -24.2345 -24.2341 -24.1897 -24.1894 -24.0958 -24.0952 -24.0602 -24.0598 -24.0562 -24.0562 -24.0230 -24.0230 -19.6896 -19.6894 -19.6760 -19.6759 -19.6639 -19.6636 -12.0578 -12.0563 -12.0261 -12.0236 -12.0144 -12.0130 -11.9772 -11.9751 -11.9397 -11.9390 -11.8994 -11.8987 6.8964 6.9058 7.2981 7.2987 7.3839 7.3908 10.9404 10.9484 11.3483 11.3575 11.3749 11.3780 12.3823 12.4170 12.6350 12.6350 12.8688 12.8909 13.0958 13.0971 13.1204 13.1218 13.4637 13.4931 13.8381 13.8471 14.0269 14.0640 14.1112 14.1339 14.3428 14.3564 14.5362 14.5852 14.6216 14.6280 14.8057 14.8068 14.9608 14.9625 15.2536 15.2578 15.4637 15.4859 15.5793 15.6459 16.3193 16.3319 16.9636 16.9812 17.0880 17.0909 17.4541 17.4708 18.4637 18.4715 18.6818 18.6892 18.8756 18.8820 18.9848 19.0314 19.5324 19.5397 19.6351 19.7943 20.2547 20.3748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9011 ( 11882 PWs) bands (ev): -54.6791 -54.6791 -54.6607 -54.6607 -54.6607 -54.6607 -45.3414 -45.3414 -45.3385 -45.3385 -45.3356 -45.3356 -27.3031 -27.3031 -27.2964 -27.2964 -27.2498 -27.2498 -24.2349 -24.2349 -24.1887 -24.1887 -24.0965 -24.0965 -24.0630 -24.0630 -24.0607 -24.0607 -24.0257 -24.0257 -19.6927 -19.6927 -19.6785 -19.6785 -19.6665 -19.6665 -12.0662 -12.0662 -12.0407 -12.0407 -12.0328 -12.0328 -11.9811 -11.9811 -11.9401 -11.9401 -11.8966 -11.8966 7.1605 7.1605 7.5103 7.5103 7.5968 7.5968 10.8134 10.8134 10.9158 10.9158 11.4233 11.4233 12.6407 12.6407 12.7790 12.7790 12.8836 12.8836 12.9445 12.9445 13.3040 13.3040 13.3734 13.3734 14.0657 14.0657 14.2664 14.2664 14.4145 14.4145 14.4962 14.4962 14.5402 14.5402 14.6689 14.6689 14.7785 14.7785 14.9323 14.9323 15.3323 15.3323 15.4523 15.4523 15.6377 15.6377 15.7797 15.7797 16.0856 16.0856 16.1720 16.1720 17.3990 17.3990 18.6524 18.6524 19.1021 19.1021 19.3140 19.3140 19.4688 19.4688 19.5834 19.5834 19.7737 19.7737 20.3068 20.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.8812 ev ! total energy = -976.35178070 Ry Harris-Foulkes estimate = -976.35178070 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -258.97493397 Ry hartree contribution = 177.63759635 Ry xc contribution = -205.85447134 Ry ewald contribution = -689.15974201 Ry smearing contrib. (-TS) = -0.00022973 Ry convergence has been achieved in 10 iterations Writing output data file HfGeRu.save init_run : 4.36s CPU 4.96s WALL ( 1 calls) electrons : 178.79s CPU 192.64s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 4.24s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 154.04s CPU 165.25s WALL ( 10 calls) sum_band : 23.16s CPU 24.98s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.11s WALL ( 11 calls) newd : 1.18s CPU 1.22s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.12s WALL ( 336 calls) cegterg : 151.19s CPU 162.32s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.73s WALL ( 160 calls) addusdens : 0.32s CPU 0.35s WALL ( 10 calls) Called by *egterg: h_psi : 106.74s CPU 116.16s WALL ( 762 calls) s_psi : 3.65s CPU 3.73s WALL ( 762 calls) g_psi : 0.09s CPU 0.08s WALL ( 586 calls) cdiaghg : 28.37s CPU 28.99s WALL ( 746 calls) cegterg:over : 6.36s CPU 7.05s WALL ( 586 calls) cegterg:upda : 2.09s CPU 2.22s WALL ( 586 calls) cegterg:last : 0.95s CPU 0.99s WALL ( 160 calls) Called by h_psi: h_psi:vloc : 98.44s CPU 106.93s WALL ( 762 calls) h_psi:vnl : 8.26s CPU 9.15s WALL ( 762 calls) add_vuspsi : 4.06s CPU 4.29s WALL ( 762 calls) General routines calbec : 5.95s CPU 6.78s WALL ( 922 calls) fft : 0.25s CPU 0.28s WALL ( 205 calls) fftw : 118.28s CPU 126.76s WALL ( 243296 calls) Parallel routines fft_scatter : 113.49s CPU 97.42s WALL ( 243501 calls) PWSCF : 3m11.34s CPU 3m31.38s WALL This run was terminated on: 3: 6:31 4Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=