Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:23: 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 72 processors 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 k-point group (pool) 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 37 27 7 1821 1107 163 Max 38 28 8 1828 1125 168 Sum 2693 1953 545 131321 80491 11865 bravais-lattice index = 14 lattice parameter (alat) = 9.5563 a.u. unit-cell volume = 1792.2130 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 9.556344 celldm(2)= 1.394898 celldm(3)= 1.472217 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.394898 0.000000 ) a(3) = ( 0.000000 0.000000 1.472217 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.716898 -0.000000 ) b(3) = ( 0.000000 0.000000 0.679248 ) PseudoPot. # 1 for Hf read from file: /users/gautes/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. # 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Hf 12.00 178.49000 Hf( 1.00) Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6974491 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6974491 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6974491 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6974491 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2264159), wk = 0.0555556 k( 3) = ( 0.0000000 0.2389661 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2389661 0.2264159), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2264159), wk = 0.1111111 k( 7) = ( 0.2500000 0.2389661 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2389661 0.2264159), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2264159), wk = 0.0555556 k( 11) = ( -0.5000000 0.2389661 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2389661 0.2264159), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 131321 G-vectors FFT dimensions: ( 50, 72, 75) Smooth grid: 80491 G-vectors FFT dimensions: ( 45, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 286, 172) NL pseudopotentials 1.48 Mb ( 143, 680) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1828) G-vector shells 0.01 Mb ( 933) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.00 Mb ( 286, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 3.57 Mb ( 680, 2, 172) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 143.98405, renormalised to 144.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 64.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.9 secs total energy = -1082.49284930 Ry Harris-Foulkes estimate = -1083.14994037 Ry estimated scf accuracy < 0.95562475 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 4.6 total cpu time spent up to now is 49.1 secs total energy = -1080.76903684 Ry Harris-Foulkes estimate = -1083.72998864 Ry estimated scf accuracy < 22.11905957 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 4.4 total cpu time spent up to now is 67.1 secs total energy = -1081.43348630 Ry Harris-Foulkes estimate = -1084.17301865 Ry estimated scf accuracy < 40.53208137 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 4.2 total cpu time spent up to now is 83.6 secs total energy = -1082.39937734 Ry Harris-Foulkes estimate = -1083.37327204 Ry estimated scf accuracy < 6.54334170 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 3.0 total cpu time spent up to now is 95.4 secs total energy = -1082.81548477 Ry Harris-Foulkes estimate = -1082.85367730 Ry estimated scf accuracy < 0.22078996 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.3 total cpu time spent up to now is 105.8 secs total energy = -1082.83517355 Ry Harris-Foulkes estimate = -1082.84020038 Ry estimated scf accuracy < 0.02034025 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 6.3 total cpu time spent up to now is 125.5 secs total energy = -1082.84070733 Ry Harris-Foulkes estimate = -1082.84182564 Ry estimated scf accuracy < 0.00308215 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 2.1 total cpu time spent up to now is 136.9 secs total energy = -1082.84124503 Ry Harris-Foulkes estimate = -1082.84140147 Ry estimated scf accuracy < 0.00047531 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 2.1 total cpu time spent up to now is 148.0 secs total energy = -1082.84131058 Ry Harris-Foulkes estimate = -1082.84133307 Ry estimated scf accuracy < 0.00008423 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-08, avg # of iterations = 2.4 total cpu time spent up to now is 159.2 secs total energy = -1082.84132410 Ry Harris-Foulkes estimate = -1082.84132593 Ry estimated scf accuracy < 0.00000391 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 4.6 total cpu time spent up to now is 174.9 secs total energy = -1082.84132532 Ry Harris-Foulkes estimate = -1082.84132580 Ry estimated scf accuracy < 0.00000305 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.0 total cpu time spent up to now is 183.5 secs total energy = -1082.84132542 Ry Harris-Foulkes estimate = -1082.84132550 Ry estimated scf accuracy < 0.00000034 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 3.2 total cpu time spent up to now is 196.5 secs total energy = -1082.84132536 Ry Harris-Foulkes estimate = -1082.84132563 Ry estimated scf accuracy < 0.00000530 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 2.3 total cpu time spent up to now is 206.6 secs total energy = -1082.84132550 Ry Harris-Foulkes estimate = -1082.84132552 Ry estimated scf accuracy < 0.00000025 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 1.0 total cpu time spent up to now is 215.2 secs total energy = -1082.84132551 Ry Harris-Foulkes estimate = -1082.84132551 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-12, avg # of iterations = 3.8 total cpu time spent up to now is 228.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10039 PWs) bands (ev): -47.6169 -47.6169 -47.6167 -47.6167 -47.6062 -47.6062 -47.6061 -47.6061 -21.9898 -21.9898 -21.9883 -21.9883 -21.9495 -21.9495 -21.9471 -21.9471 -14.3490 -14.3490 -14.3466 -14.3466 -14.3417 -14.3417 -14.3320 -14.3320 -14.3269 -14.3269 -14.3136 -14.3136 -14.1792 -14.1792 -14.1744 -14.1744 2.1042 2.1042 3.9726 3.9726 4.0608 4.0608 4.7214 4.7214 5.9575 5.9575 6.5359 6.5359 7.4929 7.4929 7.5758 7.5758 7.7456 7.7456 7.7485 7.7485 8.1547 8.1547 8.6299 8.6299 8.8930 8.8930 8.9035 8.9035 9.4361 9.4361 9.9025 9.9025 10.1039 10.1039 10.1529 10.1529 10.1707 10.1707 10.6717 10.6717 10.6754 10.6754 10.7283 10.7283 10.9564 10.9564 11.0221 11.0221 11.1247 11.1247 11.3573 11.3573 11.4796 11.4796 11.6559 11.6559 11.7714 11.7714 11.8593 11.8593 11.8761 11.8761 11.9090 11.9090 11.9717 11.9717 12.0046 12.0046 12.1105 12.1105 12.1952 12.1952 12.2039 12.2039 12.2791 12.2791 12.2976 12.2976 12.5922 12.5922 12.6366 12.6366 12.7311 12.7311 12.9071 12.9071 12.9583 12.9583 13.0145 13.0145 13.0798 13.0798 13.1023 13.1023 13.1371 13.1371 13.1605 13.1605 13.2516 13.2516 13.4019 13.4019 13.4709 13.4709 14.0803 14.0803 14.0808 14.0808 14.1642 14.1642 14.2113 14.2113 14.2244 14.2244 14.2827 14.2827 14.5756 14.5756 14.7200 14.7200 14.8349 14.8349 15.0546 15.0546 15.0547 15.0547 15.1244 15.1244 15.4284 15.4284 15.4423 15.4423 15.5250 15.5250 15.7180 15.7180 15.7332 15.7332 16.3274 16.3275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9666 0.9666 0.9173 0.9173 0.1328 0.1328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2264 ( 10069 PWs) bands (ev): -47.6169 -47.6169 -47.6168 -47.6168 -47.6062 -47.6062 -47.6061 -47.6061 -21.9894 -21.9894 -21.9887 -21.9887 -21.9491 -21.9491 -21.9478 -21.9478 -14.3487 -14.3487 -14.3466 -14.3466 -14.3397 -14.3397 -14.3338 -14.3338 -14.3242 -14.3242 -14.3172 -14.3172 -14.1781 -14.1781 -14.1756 -14.1756 2.3660 2.3660 3.4318 3.4318 3.9924 3.9924 4.8084 4.8084 6.3379 6.3379 6.5400 6.5400 7.4750 7.4750 7.5503 7.5503 7.6500 7.6500 7.8393 7.8393 7.9318 7.9318 8.7230 8.7230 8.8124 8.8124 8.8807 8.8807 9.6833 9.6833 10.0094 10.0094 10.2016 10.2016 10.3711 10.3711 10.4133 10.4133 10.5421 10.5421 10.5784 10.5784 10.6700 10.6700 10.7082 10.7082 10.9271 10.9271 11.2159 11.2159 11.3009 11.3009 11.5143 11.5143 11.6908 11.6908 11.7238 11.7238 11.7470 11.7470 11.7919 11.7919 11.8084 11.8084 11.9329 11.9329 11.9696 11.9696 11.9835 11.9835 12.1800 12.1800 12.3443 12.3443 12.3530 12.3530 12.5188 12.5188 12.5480 12.5480 12.6008 12.6008 12.6379 12.6379 12.8110 12.8110 12.8335 12.8335 12.8590 12.8590 12.9734 12.9734 13.1748 13.1748 13.2394 13.2394 13.2786 13.2786 13.4621 13.4621 13.4890 13.4890 13.7512 13.7512 14.0641 14.0641 14.0940 14.0940 14.1747 14.1747 14.1954 14.1954 14.2422 14.2422 14.2605 14.2605 14.4121 14.4121 14.6956 14.6956 14.7423 14.7423 14.8181 14.8181 14.8765 14.8765 15.1083 15.1083 15.3990 15.3990 15.4399 15.4399 15.6334 15.6334 15.7106 15.7106 15.8898 15.8898 16.3657 16.3658 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9894 0.9894 0.7499 0.7499 0.4381 0.4381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2390-0.0000 ( 10076 PWs) bands (ev): -47.6168 -47.6168 -47.6168 -47.6168 -47.6062 -47.6062 -47.6062 -47.6062 -21.9893 -21.9893 -21.9888 -21.9888 -21.9492 -21.9492 -21.9478 -21.9478 -14.3483 -14.3483 -14.3472 -14.3472 -14.3391 -14.3391 -14.3348 -14.3348 -14.3228 -14.3228 -14.3166 -14.3166 -14.1789 -14.1789 -14.1764 -14.1764 2.4317 2.4317 3.2859 3.2859 4.2196 4.2196 4.5745 4.5745 6.2017 6.2017 6.5066 6.5066 7.5666 7.5666 7.6903 7.6903 7.8438 7.8438 8.1275 8.1275 8.3908 8.3908 8.5311 8.5311 8.6063 8.6063 8.8504 8.8504 9.4234 9.4234 9.4942 9.4942 9.7972 9.7972 10.3135 10.3135 10.3636 10.3636 10.5959 10.5959 10.7285 10.7285 10.8311 10.8311 10.8701 10.8701 10.9978 10.9978 11.1269 11.1269 11.2643 11.2643 11.3442 11.3442 11.5743 11.5743 11.6700 11.6700 11.7611 11.7611 11.8964 11.8964 12.0196 12.0196 12.0309 12.0309 12.1317 12.1317 12.1640 12.1640 12.2635 12.2635 12.3237 12.3237 12.3394 12.3394 12.3746 12.3746 12.6610 12.6610 12.6749 12.6749 12.8241 12.8241 12.8464 12.8464 12.8613 12.8613 13.0066 13.0066 13.0395 13.0395 13.0950 13.0950 13.1091 13.1091 13.1515 13.1515 13.2729 13.2729 13.5454 13.5454 13.6408 13.6408 14.0154 14.0154 14.0844 14.0844 14.1037 14.1037 14.2413 14.2413 14.3636 14.3636 14.3966 14.3966 14.4440 14.4440 14.4554 14.4554 14.7363 14.7363 14.8099 14.8099 15.0700 15.0700 15.1914 15.1914 15.3100 15.3100 15.3325 15.3325 15.5142 15.5142 15.6690 15.6690 15.9171 15.9171 15.9955 15.9955 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7626 0.7626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2390 0.2264 ( 10073 PWs) bands (ev): -47.6168 -47.6168 -47.6168 -47.6168 -47.6062 -47.6062 -47.6062 -47.6062 -21.9891 -21.9891 -21.9889 -21.9889 -21.9489 -21.9489 -21.9482 -21.9482 -14.3476 -14.3476 -14.3464 -14.3464 -14.3383 -14.3383 -14.3353 -14.3353 -14.3224 -14.3224 -14.3190 -14.3190 -14.1783 -14.1783 -14.1770 -14.1770 2.6680 2.6680 3.4335 3.4335 3.6963 3.6963 4.3512 4.3512 6.4514 6.4514 6.5679 6.5679 7.5364 7.5364 7.6239 7.6239 7.7704 7.7704 8.1303 8.1303 8.5662 8.5662 8.6702 8.6702 8.8553 8.8553 9.0481 9.0481 9.4040 9.4040 9.5617 9.5617 9.8121 9.8121 10.0825 10.0825 10.5079 10.5079 10.6156 10.6156 10.7379 10.7379 10.8136 10.8136 10.8358 10.8358 10.9029 10.9029 11.0410 11.0410 11.1437 11.1437 11.1535 11.1535 11.4874 11.4874 11.5045 11.5045 11.6941 11.6941 11.9447 11.9447 12.0432 12.0432 12.0809 12.0809 12.1047 12.1047 12.1331 12.1331 12.2239 12.2239 12.3141 12.3141 12.4002 12.4002 12.4148 12.4148 12.5491 12.5491 12.6740 12.6740 12.7503 12.7503 12.8526 12.8526 12.9136 12.9136 12.9495 12.9495 13.0265 13.0265 13.0690 13.0690 13.1986 13.1986 13.2499 13.2499 13.3413 13.3413 13.5097 13.5097 13.6775 13.6775 14.0143 14.0143 14.0835 14.0835 14.1132 14.1132 14.2152 14.2152 14.3092 14.3092 14.3399 14.3399 14.3607 14.3607 14.4463 14.4463 14.5765 14.5765 14.7363 14.7363 14.7828 14.7828 14.8489 14.8489 15.5075 15.5075 15.5845 15.5845 15.7426 15.7426 15.8096 15.8096 16.0464 16.0464 16.2331 16.2332 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9562 0.9562 0.0213 0.0213 0.0023 0.0023 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 10079 PWs) bands (ev): -47.6153 -47.6153 -47.6152 -47.6152 -47.6077 -47.6077 -47.6077 -47.6077 -21.9839 -21.9839 -21.9831 -21.9831 -21.9557 -21.9557 -21.9535 -21.9535 -14.3724 -14.3724 -14.3551 -14.3551 -14.3532 -14.3532 -14.3478 -14.3478 -14.2871 -14.2871 -14.2723 -14.2723 -14.1943 -14.1943 -14.1877 -14.1877 2.4951 2.4951 4.2535 4.2535 4.3298 4.3298 4.9730 4.9730 5.2486 5.2486 6.1156 6.1156 6.3193 6.3193 6.5211 6.5211 7.6868 7.6868 7.9439 7.9439 8.4102 8.4102 9.0786 9.0786 9.5573 9.5573 9.6263 9.6263 9.8525 9.8525 9.8707 9.8707 10.1101 10.1101 10.1591 10.1591 10.3384 10.3384 10.5462 10.5462 10.5955 10.5955 10.6609 10.6609 10.8989 10.8989 11.2297 11.2297 11.2898 11.2898 11.2963 11.2963 11.4672 11.4672 11.4847 11.4847 11.6669 11.6669 11.7852 11.7852 11.8324 11.8324 11.9879 11.9879 12.0384 12.0384 12.0810 12.0810 12.1266 12.1266 12.1465 12.1465 12.3108 12.3108 12.3399 12.3399 12.4682 12.4682 12.5321 12.5321 12.6180 12.6180 12.7642 12.7642 12.8244 12.8244 12.8653 12.8653 12.9502 12.9502 13.0086 13.0086 13.0477 13.0477 13.1040 13.1040 13.1586 13.1586 13.1931 13.1931 13.5100 13.5100 13.5246 13.5246 13.8883 13.8883 13.9013 13.9013 13.9621 13.9621 14.1664 14.1664 14.3268 14.3268 14.4984 14.4984 14.5527 14.5527 14.7407 14.7407 14.8988 14.8988 14.9630 14.9630 15.0592 15.0592 15.2674 15.2674 15.3371 15.3371 15.3764 15.3764 15.8634 15.8634 15.9956 15.9956 16.1608 16.1608 16.2119 16.2119 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2264 ( 10077 PWs) bands (ev): -47.6153 -47.6153 -47.6152 -47.6152 -47.6077 -47.6077 -47.6077 -47.6077 -21.9836 -21.9836 -21.9832 -21.9832 -21.9553 -21.9553 -21.9541 -21.9541 -14.3717 -14.3717 -14.3570 -14.3570 -14.3520 -14.3520 -14.3475 -14.3475 -14.2872 -14.2872 -14.2726 -14.2726 -14.1941 -14.1941 -14.1878 -14.1878 2.7407 2.7407 3.7673 3.7673 4.2817 4.2817 5.0635 5.0635 5.4209 5.4209 6.0037 6.0037 6.3083 6.3083 6.5267 6.5267 7.6082 7.6082 8.0828 8.0828 8.4260 8.4260 9.3376 9.3376 9.5034 9.5034 9.6089 9.6089 9.7692 9.7692 9.9409 9.9409 10.1230 10.1230 10.1912 10.1912 10.4629 10.4629 10.4963 10.4963 10.6439 10.6439 10.7059 10.7059 10.9448 10.9448 11.0914 11.0914 11.2324 11.2324 11.3260 11.3260 11.4074 11.4074 11.4342 11.4342 11.6010 11.6010 11.7295 11.7295 11.7878 11.7878 11.9543 11.9543 12.0325 12.0325 12.1041 12.1041 12.2182 12.2182 12.2567 12.2567 12.3546 12.3546 12.3898 12.3898 12.5680 12.5680 12.5890 12.5890 12.6231 12.6231 12.6644 12.6644 12.6923 12.6923 12.8243 12.8243 12.8868 12.8868 12.9129 12.9129 13.0625 13.0625 13.1439 13.1439 13.1988 13.1988 13.3785 13.3785 13.5650 13.5650 13.6598 13.6598 13.8730 13.8730 13.9316 13.9316 14.0043 14.0043 14.1434 14.1434 14.2717 14.2717 14.3530 14.3530 14.3913 14.3913 14.6992 14.6992 14.7998 14.7998 14.8170 14.8170 15.0573 15.0573 15.2297 15.2297 15.3812 15.3812 15.4841 15.4841 15.6916 15.6916 15.8497 15.8497 15.9620 15.9620 16.2863 16.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2546 0.2546 0.0009 0.0009 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 0.0000 k = 0.2500 0.2390-0.0000 ( 10058 PWs) bands (ev): -47.6153 -47.6153 -47.6152 -47.6152 -47.6077 -47.6077 -47.6077 -47.6077 -21.9836 -21.9836 -21.9831 -21.9831 -21.9552 -21.9552 -21.9540 -21.9540 -14.3719 -14.3719 -14.3559 -14.3559 -14.3542 -14.3542 -14.3466 -14.3466 -14.2863 -14.2863 -14.2722 -14.2722 -14.1945 -14.1945 -14.1881 -14.1881 2.8100 2.8100 3.6238 3.6238 4.4808 4.4808 4.8191 4.8191 5.4791 5.4791 6.0109 6.0109 6.3485 6.3485 6.3612 6.3612 7.7568 7.7568 8.3266 8.3266 8.5488 8.5488 9.0599 9.0599 9.4202 9.4202 9.8177 9.8177 9.8298 9.8298 9.9886 9.9886 10.0753 10.0753 10.0957 10.0957 10.2062 10.2062 10.6163 10.6163 10.7166 10.7166 10.7415 10.7415 10.9271 10.9271 11.0723 11.0723 11.1893 11.1893 11.2247 11.2247 11.3721 11.3721 11.4256 11.4256 11.5392 11.5392 11.7137 11.7137 11.8186 11.8186 11.9603 11.9603 12.0725 12.0725 12.1326 12.1326 12.1936 12.1936 12.3164 12.3164 12.3365 12.3365 12.4381 12.4381 12.5139 12.5139 12.5868 12.5868 12.6568 12.6568 12.6975 12.6975 12.8425 12.8425 12.8902 12.8902 12.9648 12.9648 13.0273 13.0273 13.0642 13.0642 13.0880 13.0880 13.1835 13.1835 13.2186 13.2186 13.5568 13.5568 13.6059 13.6059 13.8852 13.8852 13.9092 13.9092 13.9656 13.9656 14.3092 14.3092 14.3385 14.3385 14.4399 14.4399 14.4819 14.4819 14.5779 14.5779 14.7547 14.7547 14.8274 14.8274 14.9649 14.9649 15.0554 15.0554 15.1648 15.1648 15.4554 15.4554 15.5562 15.5562 15.8324 15.8324 16.0305 16.0305 16.1017 16.1017 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0214 0.0214 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2390 0.2264 ( 10061 PWs) bands (ev): -47.6152 -47.6152 -47.6152 -47.6152 -47.6077 -47.6077 -47.6077 -47.6077 -21.9835 -21.9835 -21.9831 -21.9831 -21.9551 -21.9551 -21.9542 -21.9542 -14.3714 -14.3714 -14.3563 -14.3563 -14.3538 -14.3538 -14.3474 -14.3474 -14.2863 -14.2863 -14.2722 -14.2722 -14.1944 -14.1944 -14.1881 -14.1881 3.0304 3.0304 3.7603 3.7603 4.0178 4.0178 4.6381 4.6381 5.6281 5.6281 6.0633 6.0633 6.1778 6.1778 6.3286 6.3286 7.9995 7.9995 8.3028 8.3028 8.7219 8.7219 9.2819 9.2819 9.4219 9.4219 9.6343 9.6343 9.8222 9.8222 10.0489 10.0489 10.0820 10.0820 10.3114 10.3114 10.4362 10.4362 10.5054 10.5054 10.5829 10.5829 10.6840 10.6840 10.8701 10.8701 11.0233 11.0233 11.1085 11.1085 11.1759 11.1759 11.3377 11.3377 11.3691 11.3691 11.4251 11.4251 11.7154 11.7154 11.9069 11.9069 11.9459 11.9459 12.0623 12.0623 12.1505 12.1505 12.2058 12.2058 12.2573 12.2573 12.3209 12.3209 12.4604 12.4604 12.5293 12.5293 12.6340 12.6340 12.6633 12.6633 12.7488 12.7488 12.8197 12.8197 12.8816 12.8816 12.9555 12.9555 13.0241 13.0241 13.0676 13.0676 13.1310 13.1310 13.2153 13.2153 13.3098 13.3098 13.5122 13.5122 13.5965 13.5965 13.8774 13.8774 13.9189 13.9189 14.0273 14.0273 14.1084 14.1084 14.3284 14.3284 14.3877 14.3877 14.4422 14.4422 14.5377 14.5377 14.6791 14.6791 14.7431 14.7431 14.8814 14.8814 15.0068 15.0068 15.2578 15.2578 15.3130 15.3130 15.5258 15.5258 15.6331 15.6331 16.1823 16.1823 16.3270 16.3270 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0053 0.0053 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 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10078 PWs) bands (ev): -47.6115 -47.6115 -47.6115 -47.6115 -47.6114 -47.6114 -47.6114 -47.6114 -21.9697 -21.9697 -21.9697 -21.9697 -21.9689 -21.9689 -21.9689 -21.9689 -14.3727 -14.3727 -14.3727 -14.3727 -14.3577 -14.3577 -14.3577 -14.3577 -14.2346 -14.2346 -14.2346 -14.2346 -14.2230 -14.2230 -14.2230 -14.2230 3.6049 3.6049 3.6049 3.6049 5.0150 5.0150 5.0150 5.0150 5.1212 5.1212 5.1212 5.1212 5.8377 5.8377 5.8377 5.8377 8.3177 8.3177 8.3177 8.3177 8.3947 8.3947 8.3947 8.3947 9.5487 9.5487 9.5487 9.5487 9.7710 9.7710 9.7710 9.7710 10.1196 10.1196 10.1196 10.1196 10.8650 10.8650 10.8650 10.8650 10.8971 10.8971 10.8971 10.8971 11.0951 11.0951 11.0951 11.0951 11.2690 11.2690 11.2690 11.2690 11.5069 11.5069 11.5069 11.5069 11.7529 11.7529 11.7529 11.7529 11.8781 11.8781 11.8781 11.8781 11.9880 11.9880 11.9880 11.9880 12.3421 12.3421 12.3421 12.3421 12.4656 12.4656 12.4656 12.4656 12.5885 12.5885 12.5885 12.5885 12.6780 12.6780 12.6780 12.6780 12.8424 12.8424 12.8424 12.8424 12.8977 12.8977 12.8977 12.8977 13.0096 13.0096 13.0096 13.0096 13.2219 13.2219 13.2219 13.2219 13.2979 13.2979 13.2979 13.2979 13.6440 13.6440 13.6440 13.6440 14.0499 14.0499 14.0499 14.0499 14.4320 14.4320 14.4320 14.4320 14.7270 14.7270 14.7270 14.7270 15.0061 15.0061 15.0061 15.0061 15.2678 15.2678 15.2678 15.2678 15.4680 15.4680 15.4680 15.4680 15.8067 15.8067 15.8067 15.8067 16.3977 16.3977 16.3977 16.3977 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2264 ( 10054 PWs) bands (ev): -47.6115 -47.6115 -47.6115 -47.6115 -47.6114 -47.6114 -47.6114 -47.6114 -21.9697 -21.9697 -21.9696 -21.9696 -21.9689 -21.9689 -21.9688 -21.9688 -14.3736 -14.3736 -14.3722 -14.3722 -14.3582 -14.3582 -14.3568 -14.3568 -14.2354 -14.2354 -14.2353 -14.2353 -14.2222 -14.2222 -14.2221 -14.2221 3.8072 3.8072 3.8104 3.8104 4.6952 4.6952 4.6989 4.6989 5.1203 5.1203 5.1292 5.1292 5.7817 5.7817 5.7853 5.7853 8.3595 8.3595 8.3694 8.3694 8.6941 8.6941 8.7036 8.7036 9.1115 9.1115 9.1539 9.1539 10.0672 10.0672 10.1017 10.1017 10.3357 10.3357 10.3819 10.3819 10.5946 10.5946 10.6419 10.6419 10.8013 10.8013 10.8026 10.8026 11.1032 11.1032 11.1035 11.1035 11.2928 11.2928 11.2980 11.2980 11.4947 11.4947 11.5080 11.5080 11.7665 11.7665 11.7668 11.7668 11.9126 11.9126 11.9185 11.9185 12.1778 12.1778 12.1862 12.1862 12.2563 12.2563 12.2600 12.2600 12.5148 12.5148 12.5252 12.5252 12.6048 12.6048 12.6073 12.6073 12.6806 12.6806 12.6954 12.6954 12.7425 12.7425 12.7721 12.7721 12.8362 12.8362 12.8522 12.8522 13.1125 13.1125 13.1346 13.1346 13.1770 13.1770 13.2250 13.2250 13.4395 13.4395 13.4719 13.4719 13.6179 13.6179 13.6266 13.6266 14.0081 14.0081 14.0084 14.0084 14.3243 14.3243 14.3675 14.3675 14.5987 14.5987 14.6145 14.6145 14.8805 14.8805 14.9029 14.9029 15.1236 15.1236 15.1259 15.1259 15.4369 15.4369 15.4880 15.4880 15.6075 15.6075 15.6402 15.6402 16.3545 16.3545 16.4169 16.4169 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0003 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2390 0.0000 ( 10024 PWs) bands (ev): -47.6114 -47.6114 -47.6114 -47.6114 -47.6114 -47.6114 -47.6114 -47.6114 -21.9696 -21.9696 -21.9696 -21.9696 -21.9687 -21.9687 -21.9687 -21.9687 -14.3726 -14.3726 -14.3726 -14.3726 -14.3584 -14.3584 -14.3584 -14.3584 -14.2340 -14.2340 -14.2340 -14.2340 -14.2225 -14.2225 -14.2225 -14.2225 3.8849 3.8849 3.8849 3.8849 4.5743 4.5743 4.5743 4.5743 5.2524 5.2524 5.2524 5.2524 5.5787 5.5787 5.5787 5.5787 8.4180 8.4180 8.4180 8.4180 9.0769 9.0769 9.0769 9.0769 9.2029 9.2029 9.2029 9.2029 9.9671 9.9671 9.9671 9.9671 10.0501 10.0501 10.0501 10.0501 10.6916 10.6916 10.6916 10.6916 10.8933 10.8933 10.8933 10.8933 11.0426 11.0426 11.0426 11.0426 11.5069 11.5069 11.5069 11.5069 11.5545 11.5545 11.5545 11.5545 11.7038 11.7038 11.7038 11.7038 11.7409 11.7409 11.7409 11.7409 11.9959 11.9959 11.9959 11.9959 12.1628 12.1628 12.1628 12.1628 12.6117 12.6117 12.6117 12.6117 12.6258 12.6258 12.6258 12.6258 12.7014 12.7014 12.7014 12.7014 12.8122 12.8122 12.8122 12.8122 12.8625 12.8625 12.8625 12.8625 13.0380 13.0380 13.0380 13.0380 13.2953 13.2953 13.2953 13.2953 13.3279 13.3279 13.3279 13.3279 13.7877 13.7877 13.7877 13.7877 13.9805 13.9805 13.9805 13.9805 14.4716 14.4716 14.4716 14.4716 14.7269 14.7269 14.7269 14.7269 14.7841 14.7841 14.7841 14.7841 14.9272 14.9272 14.9272 14.9272 15.4207 15.4207 15.4207 15.4207 15.7767 15.7767 15.7767 15.7767 16.0722 16.0722 16.0722 16.0722 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2390 0.2264 ( 10032 PWs) bands (ev): -47.6114 -47.6114 -47.6114 -47.6114 -47.6114 -47.6114 -47.6114 -47.6114 -21.9696 -21.9696 -21.9696 -21.9696 -21.9688 -21.9688 -21.9688 -21.9688 -14.3730 -14.3730 -14.3726 -14.3726 -14.3587 -14.3587 -14.3583 -14.3583 -14.2341 -14.2341 -14.2341 -14.2341 -14.2223 -14.2223 -14.2222 -14.2222 4.0627 4.0627 4.0662 4.0662 4.6736 4.6736 4.6898 4.6898 4.9233 4.9233 4.9439 4.9439 5.4333 5.4333 5.4385 5.4385 8.6507 8.6507 8.6539 8.6539 8.8149 8.8149 8.8223 8.8223 9.3369 9.3369 9.3379 9.3379 10.1854 10.1854 10.2135 10.2135 10.2419 10.2419 10.2595 10.2595 10.5658 10.5658 10.5906 10.5906 10.8504 10.8504 10.8749 10.8749 11.0077 11.0077 11.0383 11.0383 11.3540 11.3540 11.3582 11.3582 11.4433 11.4433 11.4493 11.4493 11.7412 11.7412 11.7584 11.7584 11.7835 11.7835 11.7921 11.7921 12.0525 12.0525 12.0564 12.0564 12.1953 12.1953 12.1996 12.1996 12.5199 12.5199 12.5396 12.5396 12.5962 12.5962 12.6177 12.6177 12.6927 12.6927 12.7067 12.7067 12.8400 12.8400 12.8493 12.8493 12.9874 12.9874 13.0107 13.0107 13.0951 13.0951 13.0955 13.0955 13.3093 13.3093 13.3203 13.3203 13.3539 13.3539 13.3991 13.3991 13.7118 13.7118 13.7172 13.7172 13.9826 13.9826 13.9837 13.9837 14.3582 14.3582 14.3655 14.3655 14.6596 14.6596 14.6657 14.6657 14.8047 14.8047 14.8137 14.8137 14.9125 14.9125 14.9259 14.9259 15.0669 15.0669 15.0852 15.0852 15.4042 15.4042 15.4295 15.4295 16.3131 16.3131 16.3168 16.3168 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0006 0.0003 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2571 ev ! total energy = -1082.84132551 Ry Harris-Foulkes estimate = -1082.84132551 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.52538830 Ry hartree contribution = 143.66304794 Ry xc contribution = -463.54173627 Ry ewald contribution = -730.43674463 Ry smearing contrib. (-TS) = -0.00050426 Ry convergence has been achieved in 16 iterations Writing output data file HfxFeSix2.save init_run : 5.82s CPU 5.99s WALL ( 1 calls) electrons : 217.62s CPU 219.44s WALL ( 1 calls) Called by init_run: wfcinit : 5.28s CPU 5.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 189.31s CPU 190.81s WALL ( 17 calls) sum_band : 24.14s CPU 24.41s WALL ( 17 calls) v_of_rho : 0.11s CPU 0.13s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.10s CPU 0.12s WALL ( 17 calls) newd : 4.10s CPU 4.10s WALL ( 17 calls) mix_rho : 0.10s CPU 0.10s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.27s WALL ( 420 calls) cegterg : 183.17s CPU 184.59s WALL ( 204 calls) Called by sum_band: sum_band:bec : 5.13s CPU 5.16s WALL ( 204 calls) addusdens : 1.31s CPU 1.32s WALL ( 17 calls) Called by *egterg: h_psi : 97.04s CPU 98.39s WALL ( 838 calls) s_psi : 21.92s CPU 21.88s WALL ( 838 calls) g_psi : 0.12s CPU 0.11s WALL ( 622 calls) cdiaghg : 51.45s CPU 51.54s WALL ( 814 calls) cegterg:over : 7.42s CPU 7.47s WALL ( 622 calls) cegterg:upda : 4.53s CPU 4.55s WALL ( 622 calls) cegterg:last : 1.81s CPU 1.80s WALL ( 204 calls) cdiaghg:chol : 2.18s CPU 2.21s WALL ( 814 calls) cdiaghg:inve : 1.80s CPU 1.81s WALL ( 814 calls) cdiaghg:para : 3.82s CPU 3.78s WALL ( 1628 calls) Called by h_psi: h_psi:vloc : 65.74s CPU 67.08s WALL ( 838 calls) h_psi:vnl : 31.18s CPU 31.13s WALL ( 838 calls) add_vuspsi : 16.74s CPU 16.68s WALL ( 838 calls) General routines calbec : 19.60s CPU 19.56s WALL ( 1042 calls) fft : 0.35s CPU 0.34s WALL ( 521 calls) ffts : 0.04s CPU 0.05s WALL ( 136 calls) fftw : 74.57s CPU 76.11s WALL ( 463324 calls) interpolate : 0.14s CPU 0.14s WALL ( 136 calls) Parallel routines fft_scatter : 52.67s CPU 53.95s WALL ( 463981 calls) PWSCF : 3m51.54s CPU 3m55.75s WALL This run was terminated on: 20:26:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=