Program PWSCF v.5.4.0 starts on 22Mar2017 at 7:30:32 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 28 8 1280 864 128 Max 37 29 9 1285 883 132 Sum 2647 2053 583 92375 62963 9343 bravais-lattice index = 14 lattice parameter (alat) = 12.6942 a.u. unit-cell volume = 1491.1236 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 12.694234 celldm(2)= 1.000000 celldm(3)= 0.841712 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 0.841712 ) 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 1.188055 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4208560 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4208560 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4208560 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4208560 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4208560 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4208560 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2970137), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5940274), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2970137), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5940274), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2970137), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5940274), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2970137), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5940274), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 92375 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 62963 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 222, 134) NL pseudopotentials 0.92 Mb ( 111, 544) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1285) G-vector shells 0.00 Mb ( 629) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 222, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.22 Mb ( 544, 2, 134) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 111.99546, renormalised to 112.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.6 total cpu time spent up to now is 30.3 secs total energy = -657.35328770 Ry Harris-Foulkes estimate = -657.54931820 Ry estimated scf accuracy < 0.36951047 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 5.8 total cpu time spent up to now is 48.8 secs total energy = -655.96788098 Ry Harris-Foulkes estimate = -660.56543405 Ry estimated scf accuracy < 68.22848868 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 7.5 total cpu time spent up to now is 67.1 secs total energy = -657.48350436 Ry Harris-Foulkes estimate = -657.53303191 Ry estimated scf accuracy < 0.56902402 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.9 total cpu time spent up to now is 76.3 secs total energy = -657.49272358 Ry Harris-Foulkes estimate = -657.53170102 Ry estimated scf accuracy < 0.15882999 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.6 total cpu time spent up to now is 86.5 secs total energy = -657.51133527 Ry Harris-Foulkes estimate = -657.51797247 Ry estimated scf accuracy < 0.04248865 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 2.0 total cpu time spent up to now is 95.9 secs total energy = -657.51487011 Ry Harris-Foulkes estimate = -657.51598782 Ry estimated scf accuracy < 0.01141399 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 1.2 total cpu time spent up to now is 104.4 secs total energy = -657.51553278 Ry Harris-Foulkes estimate = -657.51558469 Ry estimated scf accuracy < 0.00045813 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 5.8 total cpu time spent up to now is 122.8 secs total energy = -657.51576822 Ry Harris-Foulkes estimate = -657.51579289 Ry estimated scf accuracy < 0.00018610 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 131.3 secs total energy = -657.51577601 Ry Harris-Foulkes estimate = -657.51577960 Ry estimated scf accuracy < 0.00002884 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.4 total cpu time spent up to now is 141.9 secs total energy = -657.51577724 Ry Harris-Foulkes estimate = -657.51577794 Ry estimated scf accuracy < 0.00000978 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-09, avg # of iterations = 2.3 total cpu time spent up to now is 151.3 secs total energy = -657.51577799 Ry Harris-Foulkes estimate = -657.51577804 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 5.4 total cpu time spent up to now is 169.2 secs total energy = -657.51577860 Ry Harris-Foulkes estimate = -657.51577869 Ry estimated scf accuracy < 0.00000185 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 1.8 total cpu time spent up to now is 178.3 secs total energy = -657.51577854 Ry Harris-Foulkes estimate = -657.51577861 Ry estimated scf accuracy < 0.00000080 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.6 total cpu time spent up to now is 189.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7817 PWs) bands (ev): -4.7025 -4.7025 -2.8817 -2.8817 -2.7049 -2.7049 -2.6905 -2.6905 -2.6886 -2.6886 -2.6523 -2.6523 -2.4659 -2.4659 -2.4657 -2.4657 3.3033 3.3033 3.5438 3.5438 3.5641 3.5641 3.5644 3.5644 4.9713 4.9713 5.2429 5.2429 5.2442 5.2442 5.9653 5.9653 5.9683 5.9683 6.0077 6.0077 6.1539 6.1539 6.1547 6.1547 6.1631 6.1631 6.6576 6.6576 6.6660 6.6660 6.9581 6.9581 6.9762 6.9762 6.9916 6.9916 7.4393 7.4393 7.4415 7.4415 7.5844 7.5844 8.4599 8.4599 8.6786 8.6786 8.6788 8.6788 8.6836 8.6836 9.1748 9.1748 9.2302 9.2302 9.3456 9.3456 9.6516 9.6516 9.7261 9.7261 9.7361 9.7361 9.7573 9.7573 9.7684 9.7684 9.9455 9.9455 9.9457 9.9457 10.2936 10.2936 10.3031 10.3031 10.4490 10.4490 10.6361 10.6361 10.6425 10.6425 10.6555 10.6555 10.6635 10.6635 10.6829 10.6829 10.7160 10.7160 10.7743 10.7743 10.7876 10.7876 10.8679 10.8679 10.8999 10.8999 10.9495 10.9495 11.1338 11.1338 11.3511 11.3511 11.4346 11.4346 11.4560 11.4560 11.6166 11.6166 11.6232 11.6232 11.7096 11.7096 12.1844 12.1844 12.7730 12.7730 12.7760 12.7760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1557 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2970 ( 7865 PWs) bands (ev): -4.5020 -4.5020 -3.2494 -3.2494 -2.6871 -2.6871 -2.6504 -2.6504 -2.6487 -2.6487 -2.6484 -2.6484 -2.4897 -2.4897 -2.4892 -2.4892 3.5595 3.5595 3.5876 3.5876 3.5883 3.5883 4.0118 4.0118 4.4029 4.4029 4.5653 4.5653 4.5663 4.5663 6.2126 6.2126 6.2134 6.2134 6.2903 6.2903 6.4337 6.4337 6.6319 6.6319 6.6326 6.6326 6.7747 6.7747 6.7814 6.7814 7.0329 7.0329 7.1345 7.1345 7.1520 7.1520 7.2588 7.2588 7.2607 7.2607 7.4687 7.4687 7.6514 7.6514 8.4675 8.4675 8.4904 8.4904 8.7954 8.7954 8.9184 8.9184 8.9210 8.9210 9.6137 9.6137 9.6684 9.6684 9.7795 9.7795 9.7814 9.7814 9.8174 9.8174 9.8205 9.8205 10.1885 10.1885 10.2298 10.2298 10.4888 10.4888 10.5060 10.5060 10.6034 10.6034 10.6587 10.6587 10.6754 10.6754 10.6810 10.6810 10.7347 10.7347 10.8045 10.8045 10.8211 10.8211 10.8565 10.8565 10.8660 10.8660 10.8769 10.8769 10.9255 10.9255 10.9554 10.9554 11.0242 11.0242 11.2355 11.2355 11.5685 11.5685 11.5940 11.5940 11.8166 11.8166 11.8168 11.8168 11.8428 11.8428 12.3373 12.3373 12.6975 12.6975 12.8167 12.8167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 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 0.0000-0.5940 ( 7860 PWs) bands (ev): -3.9505 -3.9505 -3.9505 -3.9505 -2.6574 -2.6574 -2.6574 -2.6574 -2.5615 -2.5615 -2.5615 -2.5615 -2.5605 -2.5605 -2.5605 -2.5605 3.7910 3.7910 3.7910 3.7910 3.8680 3.8680 3.8680 3.8680 3.8690 3.8690 3.8690 3.8690 5.6417 5.6417 5.6417 5.6417 6.6456 6.6456 6.6456 6.6456 6.6477 6.6477 6.6477 6.6477 6.6552 6.6552 6.6552 6.6552 6.9784 6.9784 6.9784 6.9784 6.9827 6.9827 6.9827 6.9827 7.2317 7.2317 7.2317 7.2317 7.6737 7.6737 7.6737 7.6737 7.6938 7.6938 7.6938 7.6938 9.3074 9.3074 9.3074 9.3074 9.4333 9.4333 9.4333 9.4333 9.4338 9.4338 9.4338 9.4338 10.0396 10.0396 10.0396 10.0396 10.0421 10.0421 10.0421 10.0421 10.2735 10.2735 10.2735 10.2735 10.6838 10.6838 10.6838 10.6838 10.6983 10.6983 10.6983 10.6983 10.7175 10.7175 10.7175 10.7175 10.7900 10.7900 10.7900 10.7900 10.8588 10.8588 10.8588 10.8588 10.8821 10.8821 10.8821 10.8821 11.7061 11.7061 11.7061 11.7061 11.7131 11.7131 11.7131 11.7131 11.8028 11.8028 11.8028 11.8028 12.2008 12.2008 12.2008 12.2008 12.2205 12.2205 12.2205 12.2205 12.2455 12.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 7878 PWs) bands (ev): -4.5124 -4.5123 -3.2463 -3.2459 -2.8928 -2.8927 -2.7885 -2.7884 -2.7358 -2.7356 -2.4467 -2.4463 -2.4148 -2.4147 -2.3742 -2.3740 3.5064 3.5066 3.8339 3.8343 3.8783 3.8786 4.2164 4.2165 5.0351 5.0387 5.1841 5.1851 5.2527 5.2558 5.4605 5.4610 5.7115 5.7200 5.7390 5.7469 6.2725 6.2731 6.4024 6.4051 6.5502 6.5530 6.5779 6.5818 6.5893 6.6096 6.6430 6.6540 6.6936 6.6988 6.9317 6.9333 6.9826 6.9836 7.0639 7.0697 7.6041 7.6054 7.8783 7.8816 8.4171 8.4234 8.6820 8.6821 8.7224 8.7240 8.9018 8.9073 9.1581 9.1612 9.2120 9.2150 9.7566 9.7627 9.7789 9.7913 9.9558 9.9936 9.9997 10.0091 10.0198 10.0288 10.0986 10.1012 10.2849 10.3003 10.3158 10.3341 10.3907 10.3918 10.4305 10.4362 10.4988 10.5030 10.5528 10.5609 10.6191 10.6329 10.6332 10.6530 10.7143 10.7205 10.7269 10.7303 10.7689 10.7693 10.8416 10.8504 10.8694 10.8820 10.9804 10.9818 11.0949 11.1024 11.1675 11.1839 11.3745 11.3899 11.4423 11.4515 11.5387 11.5461 11.6486 11.6652 11.7334 11.7624 11.8628 11.8945 12.0493 12.0617 12.5456 12.5718 12.6336 12.6431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7635 0.6497 0.0153 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2970 ( 7845 PWs) bands (ev): -4.3205 -4.3203 -3.1938 -3.1933 -3.0828 -3.0826 -2.7841 -2.7840 -2.7244 -2.7244 -2.5278 -2.5277 -2.4902 -2.4899 -2.4301 -2.4300 3.8327 3.8329 3.8881 3.8885 4.0703 4.0705 4.2123 4.2124 4.5630 4.5630 4.6871 4.6876 4.7607 4.7613 5.9431 5.9434 6.0707 6.0798 6.0952 6.1023 6.4245 6.4365 6.5484 6.5507 6.6100 6.6150 6.6634 6.6787 6.6995 6.7039 6.8194 6.8261 6.8376 6.8384 6.9124 6.9150 6.9921 6.9950 7.1508 7.1517 7.3148 7.3170 7.4736 7.4742 7.9099 7.9131 8.2695 8.2704 8.9264 8.9269 9.2099 9.2170 9.2916 9.2927 9.4536 9.4541 9.6904 9.7074 9.7501 9.7636 9.8339 9.8383 9.9008 9.9012 10.0988 10.1200 10.1786 10.1899 10.2253 10.2320 10.3649 10.3692 10.4521 10.4601 10.4739 10.4818 10.6101 10.6162 10.6363 10.6386 10.6872 10.6955 10.7236 10.7283 10.7477 10.7497 10.7804 10.7867 10.8401 10.8479 10.8999 10.9013 10.9422 10.9551 11.0000 11.0025 11.0650 11.0743 11.1106 11.1171 11.2485 11.2591 11.4396 11.4492 11.6672 11.6692 11.6833 11.6871 11.9055 11.9172 11.9198 11.9315 12.0886 12.0987 12.2585 12.2619 12.5217 12.5258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9667 0.9359 0.5037 0.3865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5940 ( 7864 PWs) bands (ev): -3.7974 -3.7974 -3.7973 -3.7973 -2.8702 -2.8702 -2.8700 -2.8700 -2.6006 -2.6006 -2.6005 -2.6005 -2.5732 -2.5732 -2.5732 -2.5732 4.0338 4.0338 4.0343 4.0343 4.1130 4.1130 4.1132 4.1132 4.2821 4.2821 4.2826 4.2826 5.5748 5.5748 5.5748 5.5748 6.3501 6.3501 6.3508 6.3508 6.5022 6.5022 6.5059 6.5059 6.6526 6.6526 6.6553 6.6553 6.7570 6.7570 6.7613 6.7613 6.8270 6.8270 6.8298 6.8298 7.2283 7.2283 7.2293 7.2293 7.4086 7.4086 7.4092 7.4092 7.6232 7.6232 7.6244 7.6244 9.3486 9.3486 9.3511 9.3511 9.4766 9.4766 9.4808 9.4808 9.5363 9.5363 9.5408 9.5408 9.8920 9.8920 9.9020 9.9020 10.0328 10.0328 10.0342 10.0342 10.4415 10.4415 10.4607 10.4607 10.4786 10.4786 10.4818 10.4818 10.6377 10.6377 10.6415 10.6415 10.7101 10.7101 10.7200 10.7200 10.7760 10.7760 10.7805 10.7805 10.8265 10.8265 10.8346 10.8346 10.8911 10.8911 10.8935 10.8935 11.4095 11.4095 11.4134 11.4134 11.4631 11.4631 11.4715 11.4715 11.7912 11.7912 11.7938 11.7938 11.9483 11.9483 11.9488 11.9488 12.2358 12.2358 12.2405 12.2405 12.2867 12.2872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 7906 PWs) bands (ev): -4.0588 -4.0588 -3.8852 -3.8852 -2.9524 -2.9524 -2.8549 -2.8549 -2.6037 -2.6037 -2.5216 -2.5216 -2.3685 -2.3685 -2.3150 -2.3150 4.0891 4.0891 4.1789 4.1789 4.3451 4.3451 4.4752 4.4752 5.0245 5.0245 5.1649 5.1649 5.5182 5.5182 5.6082 5.6082 5.6190 5.6190 5.6541 5.6541 5.8426 5.8426 5.8583 5.8583 6.1821 6.1821 6.2401 6.2401 6.6317 6.6317 6.6576 6.6576 6.6630 6.6630 6.6680 6.6680 6.8890 6.8890 7.0570 7.0570 7.4240 7.4240 7.7304 7.7304 7.8619 7.8619 8.1902 8.1902 8.8155 8.8155 8.8858 8.8858 9.4869 9.4869 9.4976 9.4976 9.9288 9.9288 9.9417 9.9417 9.9776 9.9776 10.1164 10.1164 10.1658 10.1658 10.1927 10.1927 10.2241 10.2241 10.2726 10.2726 10.3326 10.3326 10.4264 10.4264 10.4671 10.4671 10.4752 10.4752 10.5845 10.5845 10.6341 10.6341 10.6999 10.6999 10.7263 10.7263 10.7636 10.7636 10.9012 10.9012 10.9277 10.9277 11.1913 11.1913 11.2441 11.2441 11.3639 11.3639 11.4004 11.4004 11.5769 11.5769 11.6446 11.6446 11.8201 11.8201 11.8630 11.8630 11.9700 11.9700 12.0176 12.0176 12.2096 12.2096 12.3035 12.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2970 ( 7850 PWs) bands (ev): -3.8894 -3.8894 -3.7311 -3.7311 -2.9444 -2.9444 -2.8714 -2.8714 -2.7764 -2.7764 -2.6837 -2.6837 -2.4415 -2.4415 -2.3938 -2.3938 4.2713 4.2713 4.4437 4.4437 4.4694 4.4694 4.5400 4.5400 4.6569 4.6569 4.7132 4.7132 5.4681 5.4681 5.6270 5.6270 5.8235 5.8235 5.8407 5.8407 5.9705 5.9705 6.1058 6.1058 6.2844 6.2844 6.3380 6.3380 6.5271 6.5271 6.5830 6.5830 6.7745 6.7745 6.7967 6.7967 6.9724 6.9724 7.1186 7.1186 7.3970 7.3970 7.4185 7.4185 7.7446 7.7446 7.9236 7.9236 9.1065 9.1065 9.1093 9.1093 9.5544 9.5544 9.5770 9.5770 9.7233 9.7233 9.7565 9.7565 9.9497 9.9497 9.9590 9.9590 10.0480 10.0480 10.0716 10.0716 10.0986 10.0986 10.2606 10.2606 10.4230 10.4230 10.4785 10.4785 10.5438 10.5438 10.6706 10.6706 10.6901 10.6901 10.7207 10.7207 10.7680 10.7680 10.8087 10.8087 10.8430 10.8430 10.9271 10.9271 11.0956 11.0956 11.1780 11.1780 11.1955 11.1955 11.2180 11.2180 11.2661 11.2661 11.4119 11.4119 11.4986 11.4986 11.6754 11.6754 11.7557 11.7557 11.7930 11.7930 12.1608 12.1608 12.1774 12.1774 12.2646 12.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7538 0.7538 0.0071 0.0071 0.0020 0.0020 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5940 ( 7856 PWs) bands (ev): -3.4621 -3.4621 -3.4621 -3.4621 -3.2825 -3.2825 -3.2825 -3.2825 -2.6174 -2.6174 -2.6174 -2.6174 -2.5852 -2.5852 -2.5852 -2.5852 4.3997 4.3997 4.3997 4.3997 4.4555 4.4555 4.4555 4.4555 5.0400 5.0400 5.0400 5.0400 5.1626 5.1626 5.1626 5.1626 5.8588 5.8588 5.8588 5.8588 6.0607 6.0607 6.0607 6.0607 6.6625 6.6625 6.6625 6.6625 6.6892 6.6892 6.6892 6.6892 6.7331 6.7331 6.7331 6.7331 7.1794 7.1794 7.1794 7.1794 7.3695 7.3695 7.3695 7.3695 7.4884 7.4884 7.4884 7.4884 9.3957 9.3957 9.3957 9.3957 9.5594 9.5594 9.5594 9.5594 9.6371 9.6371 9.6371 9.6371 9.6985 9.6985 9.6985 9.6985 10.0395 10.0395 10.0395 10.0395 10.3138 10.3138 10.3138 10.3138 10.4533 10.4533 10.4533 10.4533 10.6265 10.6265 10.6265 10.6265 10.7007 10.7007 10.7007 10.7007 10.8269 10.8269 10.8269 10.8269 10.8499 10.8499 10.8499 10.8499 11.0357 11.0357 11.0357 11.0357 11.2186 11.2186 11.2186 11.2186 11.3260 11.3260 11.3260 11.3260 11.4540 11.4540 11.4540 11.4540 11.9540 11.9540 11.9540 11.9540 12.1107 12.1107 12.1107 12.1107 12.2810 12.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9960 0.9960 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7846 PWs) bands (ev): -4.1584 -4.1582 -3.5484 -3.5484 -3.4364 -3.4360 -2.6372 -2.6367 -2.5256 -2.5255 -2.4430 -2.4427 -2.4352 -2.4352 -2.3707 -2.3706 3.9474 3.9478 4.0019 4.0019 4.7068 4.7100 4.8028 4.8113 4.9504 4.9616 4.9713 4.9727 5.1672 5.1681 5.3936 5.3977 5.5057 5.5072 5.6756 5.6759 6.0772 6.0814 6.0991 6.1031 6.2719 6.2720 6.4605 6.4649 6.5944 6.5973 6.6233 6.6244 6.7065 6.7106 6.8592 6.8612 6.9961 7.0035 7.0841 7.0948 7.2843 7.2976 7.3100 7.3160 7.8229 7.8281 7.8853 7.8857 9.0140 9.0165 9.1264 9.1295 9.1515 9.1555 9.6923 9.7077 9.8708 9.8753 9.9022 9.9310 10.1121 10.1167 10.1249 10.1391 10.1512 10.1563 10.1840 10.1955 10.2127 10.2251 10.2298 10.2317 10.3281 10.3607 10.3878 10.4020 10.4272 10.4324 10.5302 10.5320 10.5810 10.5825 10.6513 10.6647 10.7033 10.7207 10.7300 10.7312 10.7431 10.7498 10.8780 10.8785 10.9002 10.9014 11.2098 11.2392 11.2453 11.2512 11.3574 11.3600 11.3982 11.4113 11.6065 11.6286 11.7045 11.7160 11.7239 11.7464 11.8635 11.8783 11.8878 11.9089 12.1670 12.1742 12.1874 12.2007 12.4337 12.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2970 ( 7867 PWs) bands (ev): -3.9843 -3.9841 -3.4145 -3.4145 -3.3256 -3.3252 -2.9091 -2.9088 -2.6429 -2.6427 -2.5880 -2.5877 -2.4712 -2.4712 -2.3927 -2.3926 4.1327 4.1327 4.3848 4.3850 4.5638 4.5641 4.5812 4.5820 4.7722 4.7726 5.0081 5.0094 5.0181 5.0200 5.2575 5.2604 5.8171 5.8194 5.9772 5.9786 6.1509 6.1593 6.1794 6.1823 6.4190 6.4219 6.4782 6.4836 6.4977 6.4984 6.7209 6.7224 6.7675 6.7709 6.9713 6.9738 7.0007 7.0045 7.0780 7.0843 7.2451 7.2483 7.2670 7.2725 7.5615 7.5638 7.7531 7.7540 9.2379 9.2488 9.2901 9.2961 9.4109 9.4148 9.6452 9.6474 9.6824 9.6883 9.7073 9.7143 9.8765 9.8809 9.9634 9.9649 10.0382 10.0518 10.1370 10.1414 10.1532 10.1775 10.2979 10.3033 10.3216 10.3284 10.4545 10.4630 10.4771 10.4865 10.6446 10.6529 10.6893 10.6904 10.7415 10.7564 10.7711 10.7868 10.7953 10.7959 10.8351 10.8429 10.9893 10.9948 11.0802 11.0879 11.1176 11.1291 11.1606 11.1683 11.2095 11.2124 11.3055 11.3066 11.4919 11.5053 11.5251 11.5263 11.6488 11.6511 11.7995 11.8160 11.8195 11.8313 12.1696 12.1859 12.2441 12.2571 12.2830 12.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9045 0.8431 0.3786 0.2066 0.0252 0.0144 0.0007 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 0.4330-0.5940 ( 7832 PWs) bands (ev): -3.5225 -3.5225 -3.5220 -3.5220 -3.1042 -3.1042 -3.1032 -3.1032 -2.8911 -2.8911 -2.8892 -2.8892 -2.4328 -2.4328 -2.4272 -2.4272 4.4045 4.4045 4.4089 4.4089 4.6385 4.6385 4.6406 4.6406 4.7260 4.7260 4.7271 4.7271 5.3145 5.3145 5.3161 5.3161 5.4968 5.4968 5.5176 5.5176 6.5268 6.5268 6.5306 6.5306 6.6372 6.6372 6.6470 6.6470 6.6780 6.6780 6.6855 6.6855 6.8200 6.8200 6.8246 6.8246 7.1360 7.1360 7.1425 7.1425 7.2451 7.2451 7.2542 7.2542 7.4248 7.4248 7.4487 7.4487 9.4367 9.4367 9.4460 9.4460 9.5249 9.5249 9.5439 9.5439 9.6234 9.6234 9.6354 9.6354 9.7519 9.7519 9.7798 9.7798 9.9690 9.9690 9.9831 9.9831 10.2586 10.2586 10.2769 10.2769 10.4623 10.4623 10.4675 10.4675 10.5561 10.5561 10.5611 10.5611 10.7466 10.7466 10.7632 10.7632 10.8523 10.8523 10.8734 10.8734 10.8846 10.8846 10.9028 10.9028 11.0009 11.0009 11.0296 11.0296 11.2131 11.2131 11.2337 11.2337 11.3277 11.3277 11.3392 11.3392 11.4512 11.4512 11.4862 11.4862 11.7021 11.7021 11.7109 11.7109 12.2753 12.2753 12.2979 12.2979 12.3577 12.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9975 0.9975 0.0005 0.0005 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 0.0000 0.0000 the Fermi energy is 11.1108 ev ! total energy = -657.51577856 Ry Harris-Foulkes estimate = -657.51577857 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 24.23597100 Ry hartree contribution = 98.60366376 Ry xc contribution = -287.38958009 Ry ewald contribution = -492.96484001 Ry smearing contrib. (-TS) = -0.00099321 Ry convergence has been achieved in 14 iterations Writing output data file FeS.save init_run : 9.64s CPU 5.83s WALL ( 1 calls) electrons : 262.60s CPU 181.13s WALL ( 1 calls) Called by init_run: wfcinit : 7.93s CPU 4.88s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 201.12s CPU 148.40s WALL ( 15 calls) sum_band : 51.40s CPU 26.92s WALL ( 15 calls) v_of_rho : 0.35s CPU 0.18s WALL ( 15 calls) v_h : 0.08s CPU 0.04s WALL ( 15 calls) v_xc : 0.28s CPU 0.14s WALL ( 15 calls) newd : 9.84s CPU 5.33s WALL ( 15 calls) mix_rho : 0.22s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.21s WALL ( 372 calls) cegterg : 194.26s CPU 144.84s WALL ( 180 calls) Called by sum_band: sum_band:bec : 11.24s CPU 5.69s WALL ( 180 calls) addusdens : 1.16s CPU 0.75s WALL ( 15 calls) Called by *egterg: h_psi : 132.86s CPU 89.41s WALL ( 766 calls) s_psi : 16.24s CPU 12.33s WALL ( 766 calls) g_psi : 0.10s CPU 0.06s WALL ( 574 calls) cdiaghg : 37.32s CPU 35.25s WALL ( 742 calls) cegterg:over : 4.83s CPU 4.87s WALL ( 574 calls) cegterg:upda : 3.17s CPU 2.53s WALL ( 574 calls) cegterg:last : 1.27s CPU 1.28s WALL ( 204 calls) cdiaghg:chol : 1.56s CPU 1.46s WALL ( 742 calls) cdiaghg:inve : 1.06s CPU 1.07s WALL ( 742 calls) cdiaghg:para : 2.67s CPU 2.54s WALL ( 1484 calls) Called by h_psi: h_psi:vloc : 105.50s CPU 70.17s WALL ( 766 calls) h_psi:vnl : 27.22s CPU 19.14s WALL ( 766 calls) add_vuspsi : 15.62s CPU 10.80s WALL ( 766 calls) General routines calbec : 18.34s CPU 11.74s WALL ( 946 calls) fft : 0.88s CPU 0.47s WALL ( 459 calls) ffts : 0.14s CPU 0.07s WALL ( 120 calls) fftw : 133.32s CPU 84.48s WALL ( 318912 calls) interpolate : 0.27s CPU 0.15s WALL ( 120 calls) Parallel routines fft_scatter : 94.26s CPU 62.16s WALL ( 319491 calls) PWSCF : 4m38.67s CPU 3m14.34s WALL This run was terminated on: 7:33:46 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=