Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:36 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 19 2635 2635 379 Max 72 72 20 2638 2638 383 Sum 2527 2527 685 94923 94923 13697 bravais-lattice index = 14 lattice parameter (alat) = 9.4010 a.u. unit-cell volume = 671.8228 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.401009 celldm(2)= 1.000000 celldm(3)= 0.933686 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 0.933686 ) 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 1.071024 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops., with 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inversion 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 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' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2142048), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4284097), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2142048), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4284097), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2142048), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4284097), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2142048), wk = 0.0480000 k( 12) = ( 0.2000000 0.3464102 0.4284097), wk = 0.0480000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2142048), wk = 0.0480000 k( 15) = ( 0.2000000 0.5773503 0.4284097), wk = 0.0480000 k( 16) = ( -0.2000000 -0.3464102 0.2142048), wk = 0.0480000 k( 17) = ( -0.2000000 -0.3464102 0.4284097), wk = 0.0480000 k( 18) = ( -0.2000000 -0.5773503 0.2142048), wk = 0.0480000 k( 19) = ( -0.2000000 -0.5773503 0.4284097), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 16) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0480000 k( 17) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 18) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0480000 k( 19) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0480000 Dense grid: 94923 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 678, 72) NL pseudopotentials 0.76 Mb ( 339, 146) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2638) G-vector shells 0.01 Mb ( 1154) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.98 Mb ( 678, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.32 Mb ( 146, 2, 72) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 59.98897, renormalised to 60.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 50.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 9.1 secs total energy = -447.90773965 Ry Harris-Foulkes estimate = -448.88506345 Ry estimated scf accuracy < 1.30134095 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 3.9 total cpu time spent up to now is 15.9 secs total energy = -448.06956393 Ry Harris-Foulkes estimate = -448.99228954 Ry estimated scf accuracy < 1.99474115 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 2.2 total cpu time spent up to now is 21.5 secs total energy = -448.52174949 Ry Harris-Foulkes estimate = -448.53433674 Ry estimated scf accuracy < 0.02953292 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 3.7 total cpu time spent up to now is 27.4 secs total energy = -448.52762676 Ry Harris-Foulkes estimate = -448.52804999 Ry estimated scf accuracy < 0.00154079 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 2.9 total cpu time spent up to now is 33.2 secs total energy = -448.52781545 Ry Harris-Foulkes estimate = -448.52797430 Ry estimated scf accuracy < 0.00030334 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-07, avg # of iterations = 2.7 total cpu time spent up to now is 38.2 secs total energy = -448.52787080 Ry Harris-Foulkes estimate = -448.52787093 Ry estimated scf accuracy < 0.00000190 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 44.6 secs total energy = -448.52787180 Ry Harris-Foulkes estimate = -448.52787213 Ry estimated scf accuracy < 0.00000067 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.1 total cpu time spent up to now is 49.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11945 PWs) bands (ev): -57.0184 -57.0184 -38.7817 -38.7817 -38.7570 -38.7570 -31.4086 -31.4086 -24.0205 -24.0205 -24.0087 -24.0087 -18.4280 -18.4280 -17.9481 -17.9481 -17.9481 -17.9481 -17.6281 -17.6281 -17.2087 -17.2087 -17.1757 -17.1757 -1.2929 -1.2929 -1.2928 -1.2928 -1.1694 -1.1694 -0.6742 -0.6742 0.1430 0.1430 0.2017 0.2017 0.2375 0.2375 0.3337 0.3337 0.4217 0.4217 0.6717 0.6717 0.7893 0.7893 0.8949 0.8949 0.9452 0.9452 1.4948 1.4948 1.5216 1.5216 1.6433 1.6433 1.6872 1.6872 1.7558 1.7558 9.5998 9.5998 9.6255 9.6255 9.9946 9.9946 10.2101 10.2101 13.3620 13.3621 13.4433 13.4433 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 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 0.2142 ( 11866 PWs) bands (ev): -57.0184 -57.0184 -38.7817 -38.7817 -38.7570 -38.7570 -31.4089 -31.4089 -24.0252 -24.0252 -24.0072 -24.0072 -18.3598 -18.3598 -17.9524 -17.9524 -17.9523 -17.9523 -17.6565 -17.6565 -17.2476 -17.2476 -17.1757 -17.1757 -1.1551 -1.1551 -1.1407 -1.1407 -0.9729 -0.9729 -0.5458 -0.5458 -0.1678 -0.1678 -0.1403 -0.1403 0.1857 0.1857 0.2224 0.2224 0.4303 0.4303 0.6804 0.6804 0.7372 0.7372 1.0511 1.0511 1.0908 1.0908 1.4249 1.4249 1.5769 1.5769 1.6014 1.6014 1.6534 1.6534 1.6857 1.6857 9.5767 9.5767 9.6501 9.6501 9.9987 9.9987 10.6193 10.6193 13.5587 13.5587 13.6324 13.6324 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 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 0.4284 ( 11860 PWs) bands (ev): -57.0184 -57.0184 -38.7817 -38.7817 -38.7570 -38.7570 -31.4092 -31.4092 -24.0327 -24.0327 -24.0047 -24.0047 -18.2168 -18.2168 -17.9593 -17.9593 -17.9593 -17.9593 -17.7408 -17.7408 -17.3050 -17.3050 -17.1757 -17.1757 -0.7995 -0.7995 -0.7703 -0.7703 -0.5373 -0.5373 -0.4315 -0.4315 -0.4256 -0.4256 -0.2164 -0.2164 -0.1655 -0.1655 -0.0300 -0.0300 0.2784 0.2784 0.3601 0.3601 0.6281 0.6281 0.7453 0.7453 1.3122 1.3122 1.3468 1.3468 1.6799 1.6799 1.6964 1.6964 1.6979 1.6979 1.7160 1.7160 9.5377 9.5377 9.6736 9.6736 10.0248 10.0248 11.5080 11.5080 13.4779 13.4779 13.9198 13.9198 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 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 0.2309-0.0000 ( 11818 PWs) bands (ev): -57.0184 -57.0184 -38.7796 -38.7796 -38.7590 -38.7590 -31.4090 -31.4090 -24.0210 -24.0210 -24.0137 -24.0137 -18.3589 -18.3589 -17.9522 -17.9522 -17.9456 -17.9456 -17.6457 -17.6457 -17.2355 -17.2355 -17.1990 -17.1990 -1.2594 -1.2594 -1.0953 -1.0953 -1.0536 -1.0536 -0.7056 -0.7056 -0.1188 -0.1188 -0.0314 -0.0314 0.2562 0.2562 0.5096 0.5096 0.5538 0.5538 0.7098 0.7098 0.7672 0.7672 0.9439 0.9439 1.1167 1.1167 1.2758 1.2758 1.3802 1.3802 1.5656 1.5656 1.6720 1.6720 1.7351 1.7351 9.5292 9.5292 9.5703 9.5703 9.9332 9.9332 10.7032 10.7032 13.3472 13.3472 13.3941 13.3941 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 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 0.2309 0.2142 ( 11846 PWs) bands (ev): -57.0184 -57.0184 -38.7796 -38.7796 -38.7590 -38.7590 -31.4092 -31.4092 -24.0253 -24.0253 -24.0122 -24.0122 -18.2950 -18.2950 -17.9936 -17.9936 -17.9354 -17.9354 -17.6591 -17.6591 -17.2556 -17.2556 -17.2020 -17.2020 -1.2369 -1.2369 -1.0782 -1.0782 -0.7344 -0.7344 -0.6132 -0.6132 -0.3540 -0.3540 -0.2472 -0.2472 0.1488 0.1488 0.3925 0.3925 0.5669 0.5669 0.7947 0.7947 0.8889 0.8889 0.9885 0.9885 1.1402 1.1402 1.2375 1.2375 1.4021 1.4021 1.5582 1.5582 1.6223 1.6223 1.7053 1.7053 9.5237 9.5237 9.5951 9.5951 9.9474 9.9474 11.0741 11.0741 13.2270 13.2270 13.7150 13.7150 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 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 0.2309 0.4284 ( 11869 PWs) bands (ev): -57.0184 -57.0184 -38.7796 -38.7796 -38.7590 -38.7590 -31.4096 -31.4096 -24.0324 -24.0324 -24.0094 -24.0094 -18.1587 -18.1587 -18.0189 -18.0189 -17.9732 -17.9732 -17.7057 -17.7057 -17.2981 -17.2981 -17.1920 -17.1920 -1.0977 -1.0977 -0.8341 -0.8341 -0.7381 -0.7381 -0.5204 -0.5204 -0.4754 -0.4754 -0.1509 -0.1509 -0.0806 -0.0806 0.3291 0.3291 0.5629 0.5629 0.6084 0.6084 0.7503 0.7503 0.8175 0.8175 1.1684 1.1684 1.3233 1.3233 1.5141 1.5141 1.5747 1.5747 1.6843 1.6843 1.6914 1.6914 9.5034 9.5034 9.6324 9.6324 9.9873 9.9873 11.9356 11.9356 13.2258 13.2258 13.7365 13.7365 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 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 0.4619-0.0000 ( 11864 PWs) bands (ev): -57.0184 -57.0184 -38.7748 -38.7748 -38.7639 -38.7639 -31.4095 -31.4095 -24.0265 -24.0265 -24.0173 -24.0173 -18.2314 -18.2314 -17.9472 -17.9472 -17.9140 -17.9140 -17.7281 -17.7281 -17.3364 -17.3364 -17.1803 -17.1803 -1.2403 -1.2403 -0.7354 -0.7354 -0.7263 -0.7263 -0.6974 -0.6974 -0.1579 -0.1579 -0.0422 -0.0422 0.0720 0.0720 0.1517 0.1517 0.4554 0.4554 0.5980 0.5980 0.8234 0.8234 0.9021 0.9021 1.1314 1.1314 1.2587 1.2587 1.4873 1.4873 1.5094 1.5094 1.6254 1.6254 1.6932 1.6932 9.3782 9.3782 9.4918 9.4918 9.8402 9.8402 11.7769 11.7769 13.2896 13.2896 13.7015 13.7015 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 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 0.4619 0.2142 ( 11860 PWs) bands (ev): -57.0184 -57.0184 -38.7748 -38.7748 -38.7638 -38.7638 -31.4098 -31.4098 -24.0276 -24.0276 -24.0181 -24.0181 -18.1737 -18.1737 -18.0152 -18.0152 -17.9370 -17.9370 -17.6989 -17.6989 -17.2990 -17.2990 -17.2107 -17.2107 -1.1278 -1.1278 -1.1067 -1.1067 -0.8094 -0.8094 -0.6328 -0.6328 -0.2175 -0.2175 -0.0787 -0.0787 0.1286 0.1286 0.3934 0.3934 0.5684 0.5684 0.6779 0.6779 0.8768 0.8768 1.0071 1.0071 1.0322 1.0322 1.2094 1.2094 1.3824 1.3824 1.5564 1.5564 1.6109 1.6109 1.6803 1.6803 9.4081 9.4081 9.5141 9.5141 9.8702 9.8702 12.0999 12.0999 13.0950 13.0950 13.8127 13.8127 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 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 0.4619 0.4284 ( 11861 PWs) bands (ev): -57.0183 -57.0183 -38.7747 -38.7747 -38.7638 -38.7638 -31.4102 -31.4102 -24.0327 -24.0327 -24.0162 -24.0162 -18.0887 -18.0887 -18.0530 -18.0530 -17.9855 -17.9855 -17.6977 -17.6977 -17.2930 -17.2930 -17.2122 -17.2122 -1.3067 -1.3067 -1.1999 -1.1999 -0.8651 -0.8651 -0.4978 -0.4978 -0.2734 -0.2734 -0.0501 -0.0501 0.0641 0.0641 0.4138 0.4138 0.7020 0.7020 0.8563 0.8563 0.9095 0.9095 1.0099 1.0099 1.1595 1.1595 1.2525 1.2525 1.3477 1.3477 1.4833 1.4833 1.5860 1.5860 1.6336 1.6336 9.4304 9.4304 9.5625 9.5625 9.9333 9.9333 12.7927 12.7927 13.0363 13.0363 13.5985 13.5985 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 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 = 0.2000 0.3464-0.0000 ( 11865 PWs) bands (ev): -57.0184 -57.0184 -38.7760 -38.7760 -38.7627 -38.7627 -31.4094 -31.4094 -24.0238 -24.0238 -24.0183 -24.0183 -18.2529 -18.2529 -17.9505 -17.9505 -17.9363 -17.9363 -17.6977 -17.6977 -17.3114 -17.3114 -17.1884 -17.1884 -1.1364 -1.1364 -1.0124 -1.0124 -0.7062 -0.7062 -0.6559 -0.6559 -0.3532 -0.3532 -0.1149 -0.1149 0.2039 0.2039 0.3442 0.3442 0.5450 0.5450 0.6783 0.6783 0.8597 0.8597 0.8760 0.8760 1.0537 1.0537 1.2918 1.2918 1.4188 1.4188 1.4471 1.4471 1.6844 1.6844 1.7056 1.7056 9.4242 9.4242 9.5012 9.5012 9.8490 9.8490 11.5097 11.5097 13.2820 13.2820 13.6307 13.6307 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 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 = 0.2000 0.3464 0.2142 ( 11860 PWs) bands (ev): -57.0184 -57.0184 -38.7760 -38.7760 -38.7627 -38.7627 -31.4097 -31.4097 -24.0262 -24.0262 -24.0186 -24.0186 -18.1768 -18.1768 -18.0060 -18.0060 -17.9315 -17.9315 -17.6922 -17.6922 -17.2903 -17.2903 -17.2442 -17.2442 -1.0951 -1.0951 -0.8611 -0.8611 -0.6544 -0.6544 -0.5843 -0.5843 -0.3863 -0.3863 -0.2123 -0.2123 0.0456 0.0456 0.4379 0.4379 0.5220 0.5220 0.6352 0.6352 0.7509 0.7509 0.9515 0.9515 1.0224 1.0224 1.3019 1.3019 1.3388 1.3388 1.5081 1.5081 1.6286 1.6286 1.7318 1.7318 9.4465 9.4465 9.5199 9.5199 9.8695 9.8695 11.9389 11.9389 13.2720 13.2720 13.8086 13.8086 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 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 = 0.2000 0.3464 0.4284 ( 11858 PWs) bands (ev): -57.0183 -57.0183 -38.7759 -38.7759 -38.7626 -38.7626 -31.4101 -31.4101 -24.0323 -24.0323 -24.0156 -24.0156 -18.0699 -18.0699 -18.0492 -18.0492 -17.9939 -17.9939 -17.7006 -17.7006 -17.2922 -17.2922 -17.2307 -17.2307 -1.2934 -1.2934 -0.8278 -0.8278 -0.7575 -0.7575 -0.6704 -0.6704 -0.4064 -0.4064 -0.0368 -0.0368 0.0603 0.0603 0.3087 0.3087 0.5366 0.5366 0.7732 0.7732 0.9477 0.9477 1.0680 1.0680 1.1012 1.1012 1.2536 1.2536 1.3300 1.3300 1.4916 1.4916 1.6168 1.6168 1.6661 1.6661 9.4544 9.4544 9.5713 9.5713 9.9282 9.9282 12.7754 12.7754 12.9944 12.9944 13.6219 13.6219 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 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 = 0.2000 0.5774-0.0000 ( 11855 PWs) bands (ev): -57.0184 -57.0184 -38.7719 -38.7719 -38.7668 -38.7668 -31.4097 -31.4097 -24.0270 -24.0270 -24.0196 -24.0196 -18.1689 -18.1689 -17.9471 -17.9471 -17.9281 -17.9281 -17.7492 -17.7492 -17.3677 -17.3677 -17.1763 -17.1763 -1.0798 -1.0798 -0.7571 -0.7571 -0.7084 -0.7084 -0.5874 -0.5874 -0.2034 -0.2034 -0.1792 -0.1792 0.0212 0.0212 0.1908 0.1908 0.3991 0.3991 0.6269 0.6269 0.6954 0.6954 0.9926 0.9926 1.0830 1.0830 1.1697 1.1697 1.4677 1.4677 1.6194 1.6194 1.6636 1.6636 1.6730 1.6730 9.3655 9.3655 9.4477 9.4477 9.7930 9.7930 12.3751 12.3751 13.1964 13.1965 13.6457 13.6457 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 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 = 0.2000 0.5774 0.2142 ( 11856 PWs) bands (ev): -57.0184 -57.0184 -38.7718 -38.7718 -38.7668 -38.7668 -31.4100 -31.4100 -24.0274 -24.0274 -24.0219 -24.0219 -18.0901 -18.0901 -17.9864 -17.9864 -17.9409 -17.9409 -17.7386 -17.7386 -17.3472 -17.3472 -17.2380 -17.2380 -0.8479 -0.8479 -0.8290 -0.8290 -0.7049 -0.7049 -0.4689 -0.4689 -0.2889 -0.2889 -0.1797 -0.1797 -0.0230 -0.0230 0.3278 0.3278 0.3618 0.3618 0.4695 0.4695 0.5867 0.5867 1.0433 1.0433 1.0790 1.0790 1.1086 1.1086 1.4890 1.4890 1.5471 1.5471 1.6452 1.6452 1.7198 1.7198 9.3988 9.3988 9.4640 9.4640 9.8181 9.8181 12.8238 12.8238 13.6313 13.6313 13.7866 13.7866 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 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 = 0.2000 0.5774 0.4284 ( 11862 PWs) bands (ev): -57.0183 -57.0183 -38.7718 -38.7718 -38.7667 -38.7667 -31.4103 -31.4103 -24.0323 -24.0323 -24.0193 -24.0193 -18.0746 -18.0746 -18.0297 -18.0297 -17.9653 -17.9653 -17.7147 -17.7147 -17.2953 -17.2953 -17.2511 -17.2511 -1.2109 -1.2109 -1.1432 -1.1432 -0.7489 -0.7489 -0.6015 -0.6015 -0.1850 -0.1850 -0.1650 -0.1650 0.0273 0.0273 0.2977 0.2977 0.6283 0.6283 0.8547 0.8547 0.9466 0.9466 1.0554 1.0554 1.1802 1.1802 1.2779 1.2779 1.3870 1.3870 1.4021 1.4021 1.5672 1.5672 1.6282 1.6282 9.4241 9.4241 9.5251 9.5251 9.8888 9.8888 13.0603 13.0603 13.2571 13.2571 13.8870 13.8870 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 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 =-0.2000-0.3464 0.2142 ( 11860 PWs) bands (ev): -57.0184 -57.0184 -38.7760 -38.7760 -38.7627 -38.7627 -31.4097 -31.4097 -24.0259 -24.0259 -24.0177 -24.0177 -18.2137 -18.2137 -18.0152 -18.0152 -17.9612 -17.9612 -17.6744 -17.6744 -17.2732 -17.2732 -17.1926 -17.1926 -1.2746 -1.2746 -1.1452 -1.1452 -0.8295 -0.8295 -0.6613 -0.6613 -0.4397 -0.4397 -0.1597 -0.1597 0.3591 0.3591 0.4905 0.4905 0.6348 0.6348 0.7855 0.7855 0.9483 0.9483 1.0582 1.0582 1.0902 1.0902 1.2691 1.2691 1.3053 1.3053 1.4960 1.4960 1.6408 1.6408 1.6692 1.6692 9.4465 9.4465 9.5242 9.5242 9.8780 9.8780 11.7151 11.7151 12.9355 12.9355 13.7821 13.7821 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 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 =-0.2000-0.3464 0.4284 ( 11858 PWs) bands (ev): -57.0183 -57.0183 -38.7759 -38.7759 -38.7626 -38.7626 -31.4100 -31.4100 -24.0320 -24.0320 -24.0152 -24.0152 -18.1079 -18.1079 -18.0378 -18.0378 -18.0193 -18.0193 -17.6830 -17.6830 -17.2766 -17.2766 -17.2054 -17.2054 -1.1907 -1.1907 -1.1613 -1.1613 -0.9972 -0.9972 -0.8073 -0.8073 -0.2168 -0.2168 -0.1059 -0.1059 0.2615 0.2615 0.5473 0.5473 0.7279 0.7279 0.8257 0.8257 0.9051 0.9051 0.9363 0.9363 1.0931 1.0931 1.3255 1.3255 1.3798 1.3798 1.5011 1.5011 1.5475 1.5475 1.6841 1.6841 9.4548 9.4548 9.5751 9.5751 9.9335 9.9335 12.4167 12.4167 13.1028 13.1028 13.4701 13.4701 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 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 =-0.2000-0.5774 0.2142 ( 11856 PWs) bands (ev): -57.0184 -57.0184 -38.7718 -38.7718 -38.7668 -38.7668 -31.4099 -31.4099 -24.0265 -24.0265 -24.0209 -24.0209 -18.1393 -18.1393 -18.0320 -18.0320 -17.9972 -17.9972 -17.6827 -17.6827 -17.2914 -17.2914 -17.1813 -17.1813 -1.2196 -1.2196 -1.1465 -1.1465 -1.0857 -1.0857 -0.6656 -0.6656 -0.3087 -0.3087 -0.0923 -0.0923 0.3384 0.3384 0.5457 0.5457 0.6658 0.6658 0.7325 0.7325 0.8850 0.8850 1.0688 1.0688 1.1432 1.1432 1.2395 1.2395 1.3045 1.3045 1.5560 1.5560 1.6559 1.6559 1.6663 1.6663 9.4043 9.4043 9.4753 9.4753 9.8295 9.8295 12.4317 12.4317 12.7517 12.7517 13.3775 13.3775 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 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 =-0.2000-0.5774 0.4284 ( 11862 PWs) bands (ev): -57.0183 -57.0183 -38.7718 -38.7718 -38.7667 -38.7667 -31.4103 -31.4103 -24.0316 -24.0316 -24.0189 -24.0189 -18.0948 -18.0948 -18.0701 -18.0701 -17.9952 -17.9952 -17.6817 -17.6817 -17.2616 -17.2616 -17.2165 -17.2165 -1.3362 -1.3362 -1.2895 -1.2895 -1.0588 -1.0588 -0.7051 -0.7051 -0.3302 -0.3302 0.0224 0.0224 0.3659 0.3659 0.5182 0.5182 0.6761 0.6761 0.8501 0.8501 1.0177 1.0177 1.0965 1.0965 1.1988 1.1988 1.3589 1.3589 1.3853 1.3853 1.4103 1.4103 1.5680 1.5680 1.6048 1.6048 9.4246 9.4246 9.5359 9.5359 9.8949 9.8949 12.6911 12.6911 12.7772 12.7772 13.9034 13.9034 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 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 5.0730 ev ! total energy = -448.52787196 Ry Harris-Foulkes estimate = -448.52787197 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.62387942 Ry hartree contribution = 121.44055421 Ry xc contribution = -106.80152460 Ry ewald contribution = -276.54302215 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Li2HfF6.save init_run : 2.16s CPU 2.26s WALL ( 1 calls) electrons : 45.21s CPU 45.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.89s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.62s CPU 39.05s WALL ( 8 calls) sum_band : 6.11s CPU 6.15s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.44s CPU 0.46s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 323 calls) cegterg : 37.24s CPU 37.54s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.30s WALL ( 152 calls) addusdens : 0.37s CPU 0.38s WALL ( 8 calls) Called by *egterg: h_psi : 27.42s CPU 27.66s WALL ( 620 calls) s_psi : 1.13s CPU 1.13s WALL ( 620 calls) g_psi : 0.11s CPU 0.07s WALL ( 449 calls) cdiaghg : 5.06s CPU 5.09s WALL ( 601 calls) cegterg:over : 1.61s CPU 1.64s WALL ( 449 calls) cegterg:upda : 1.39s CPU 1.41s WALL ( 449 calls) cegterg:last : 0.52s CPU 0.52s WALL ( 152 calls) cdiaghg:chol : 0.28s CPU 0.30s WALL ( 601 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 601 calls) cdiaghg:para : 0.41s CPU 0.34s WALL ( 1202 calls) Called by h_psi: h_psi:vloc : 24.68s CPU 24.95s WALL ( 620 calls) h_psi:vnl : 2.58s CPU 2.59s WALL ( 620 calls) add_vuspsi : 1.24s CPU 1.22s WALL ( 620 calls) General routines calbec : 1.82s CPU 1.85s WALL ( 772 calls) fft : 0.07s CPU 0.07s WALL ( 167 calls) fftw : 27.64s CPU 27.92s WALL ( 141984 calls) Parallel routines fft_scatter : 8.27s CPU 8.51s WALL ( 142151 calls) PWSCF : 51.25s CPU 53.95s WALL This run was terminated on: 18: 0:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=