Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 1:15 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 2656 2656 381 Max 71 71 20 2659 2659 385 Sum 2527 2527 685 95631 95631 13793 bravais-lattice index = 14 lattice parameter (alat) = 9.4108 a.u. unit-cell volume = 675.4166 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 9.410835 celldm(2)= 1.000000 celldm(3)= 0.935743 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 0.935743 ) 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 1.068670 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 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 0.2137339), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4274678), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2137339), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4274678), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2137339), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4274678), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2137339), wk = 0.0480000 k( 12) = ( 0.2000000 0.3464102 0.4274678), wk = 0.0480000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2137339), wk = 0.0480000 k( 15) = ( 0.2000000 0.5773503 0.4274678), wk = 0.0480000 k( 16) = ( -0.2000000 -0.3464102 0.2137339), wk = 0.0480000 k( 17) = ( -0.2000000 -0.3464102 0.4274678), wk = 0.0480000 k( 18) = ( -0.2000000 -0.5773503 0.2137339), wk = 0.0480000 k( 19) = ( -0.2000000 -0.5773503 0.4274678), 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: 95631 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 664, 62) NL pseudopotentials 0.65 Mb ( 332, 128) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2658) G-vector shells 0.01 Mb ( 1239) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.51 Mb ( 664, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.24 Mb ( 128, 2, 62) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 51.98862, renormalised to 52.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 31.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 7.5 secs total energy = -332.19509455 Ry Harris-Foulkes estimate = -333.19592694 Ry estimated scf accuracy < 1.33067556 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 3.7 total cpu time spent up to now is 13.3 secs total energy = -332.29299748 Ry Harris-Foulkes estimate = -333.34099613 Ry estimated scf accuracy < 2.35047032 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 2.6 total cpu time spent up to now is 18.1 secs total energy = -332.82376277 Ry Harris-Foulkes estimate = -332.84072752 Ry estimated scf accuracy < 0.04666528 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22.4 secs total energy = -332.82697074 Ry Harris-Foulkes estimate = -332.82965247 Ry estimated scf accuracy < 0.00649694 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.9 total cpu time spent up to now is 27.6 secs total energy = -332.82867777 Ry Harris-Foulkes estimate = -332.82891257 Ry estimated scf accuracy < 0.00050692 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-07, avg # of iterations = 2.9 total cpu time spent up to now is 31.8 secs total energy = -332.82875340 Ry Harris-Foulkes estimate = -332.82876193 Ry estimated scf accuracy < 0.00001355 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 3.1 total cpu time spent up to now is 37.0 secs total energy = -332.82875909 Ry Harris-Foulkes estimate = -332.82876035 Ry estimated scf accuracy < 0.00000256 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 2.4 total cpu time spent up to now is 41.1 secs total energy = -332.82875967 Ry Harris-Foulkes estimate = -332.82875968 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 3.0 total cpu time spent up to now is 46.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11969 PWs) bands (ev): -40.2504 -40.2504 -40.2275 -40.2275 -19.6293 -19.6293 -19.1969 -19.1969 -19.1969 -19.1969 -18.9010 -18.9010 -18.7854 -18.7854 -18.7613 -18.7613 -2.5246 -2.5246 -2.5147 -2.5147 -2.3441 -2.3441 -1.5845 -1.5845 -1.2502 -1.2502 -1.2361 -1.2361 -1.1314 -1.1314 -0.7547 -0.7547 -0.7465 -0.7465 -0.4781 -0.4781 -0.2835 -0.2835 -0.2212 -0.2212 -0.1917 -0.1917 0.1972 0.1972 0.2233 0.2233 0.5159 0.5159 0.5740 0.5740 0.5875 0.5875 7.3454 7.3454 7.5972 7.5972 7.6746 7.6746 9.2585 9.2585 11.3134 11.3142 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 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 0.2137 ( 11957 PWs) bands (ev): -40.2503 -40.2503 -40.2275 -40.2275 -19.5818 -19.5818 -19.1969 -19.1969 -19.1969 -19.1969 -18.9530 -18.9530 -18.7872 -18.7872 -18.7623 -18.7623 -2.4013 -2.4013 -2.3930 -2.3930 -2.1273 -2.1273 -1.5024 -1.5024 -1.4991 -1.4991 -1.4802 -1.4802 -1.1040 -1.1040 -0.8910 -0.8910 -0.8570 -0.8570 -0.5128 -0.5128 -0.3745 -0.3745 -0.0279 -0.0279 -0.0189 -0.0189 0.2526 0.2526 0.2989 0.2989 0.3219 0.3219 0.5135 0.5135 0.5538 0.5538 7.4022 7.4022 7.5758 7.5758 7.6554 7.6554 9.6615 9.6615 11.5000 11.5029 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 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 0.4275 ( 11932 PWs) bands (ev): -40.2503 -40.2503 -40.2275 -40.2275 -19.4812 -19.4812 -19.1968 -19.1968 -19.1968 -19.1968 -19.0619 -19.0619 -18.7894 -18.7894 -18.7638 -18.7638 -2.1365 -2.1365 -2.1235 -2.1235 -1.7105 -1.7105 -1.7059 -1.7059 -1.5696 -1.5696 -1.3187 -1.3187 -1.2907 -1.2907 -1.2499 -1.2499 -1.0508 -1.0508 -0.6465 -0.6465 -0.5770 -0.5770 -0.3756 -0.3756 0.2475 0.2475 0.2585 0.2585 0.4037 0.4037 0.4254 0.4254 0.5122 0.5122 0.5393 0.5393 7.4926 7.4926 7.5398 7.5398 7.6302 7.6302 10.6443 10.6443 11.8413 11.8413 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 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 ( 11896 PWs) bands (ev): -40.2484 -40.2484 -40.2294 -40.2294 -19.5632 -19.5632 -19.2023 -19.2023 -19.1998 -19.1998 -18.8747 -18.8747 -18.8389 -18.8389 -18.7982 -18.7982 -2.4839 -2.4839 -2.3446 -2.3446 -2.2188 -2.2188 -1.7196 -1.7196 -1.4823 -1.4823 -1.4034 -1.4034 -0.9240 -0.9240 -0.7129 -0.7129 -0.5741 -0.5741 -0.4421 -0.4421 -0.3375 -0.3375 -0.1894 -0.1894 -0.0786 -0.0786 0.1398 0.1398 0.1570 0.1570 0.2954 0.2954 0.5042 0.5042 0.5663 0.5663 7.3264 7.3264 7.5365 7.5365 7.6133 7.6133 9.6881 9.6881 11.3185 11.3192 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 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 0.2137 ( 11910 PWs) bands (ev): -40.2484 -40.2484 -40.2294 -40.2294 -19.5182 -19.5182 -19.2319 -19.2319 -19.1853 -19.1853 -18.9088 -18.9088 -18.8503 -18.8503 -18.7870 -18.7870 -2.4694 -2.4694 -2.2632 -2.2632 -1.9953 -1.9953 -1.7690 -1.7690 -1.5829 -1.5829 -1.5426 -1.5426 -1.0304 -1.0304 -0.7739 -0.7739 -0.6537 -0.6537 -0.3112 -0.3112 -0.2473 -0.2473 -0.1573 -0.1573 -0.0149 -0.0149 0.0645 0.0645 0.2019 0.2019 0.3174 0.3174 0.4449 0.4449 0.5020 0.5020 7.3809 7.3809 7.5198 7.5198 7.6044 7.6044 10.0404 10.0404 11.1928 11.1928 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 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 0.4275 ( 11938 PWs) bands (ev): -40.2484 -40.2484 -40.2294 -40.2294 -19.4205 -19.4205 -19.2493 -19.2493 -19.2077 -19.2077 -18.9918 -18.9918 -18.8337 -18.8337 -18.7855 -18.7855 -2.3259 -2.3259 -2.1483 -2.1483 -1.9858 -1.9858 -1.8089 -1.8089 -1.5836 -1.5836 -1.4444 -1.4444 -1.2222 -1.2222 -0.7468 -0.7468 -0.6957 -0.6957 -0.4898 -0.4898 -0.4007 -0.4007 -0.3161 -0.3161 0.0820 0.0820 0.2282 0.2282 0.2749 0.2749 0.3507 0.3507 0.4179 0.4179 0.4906 0.4906 7.4592 7.4592 7.5026 7.5026 7.5963 7.5963 10.8644 10.8644 11.4084 11.4084 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 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 ( 11928 PWs) bands (ev): -40.2439 -40.2439 -40.2339 -40.2339 -19.4265 -19.4265 -19.1941 -19.1941 -19.1731 -19.1731 -19.0196 -19.0196 -18.8960 -18.8960 -18.7781 -18.7781 -2.4107 -2.4107 -2.1619 -2.1619 -2.0538 -2.0538 -1.7647 -1.7647 -1.3016 -1.3016 -1.2910 -1.2910 -1.0523 -1.0523 -0.9878 -0.9878 -0.6912 -0.6912 -0.5984 -0.5984 -0.3415 -0.3415 -0.2609 -0.2609 -0.0004 -0.0004 0.1414 0.1414 0.2251 0.2251 0.2929 0.2929 0.4147 0.4147 0.4866 0.4866 7.2456 7.2456 7.4372 7.4372 7.5245 7.5245 10.4372 10.4372 11.5929 11.5929 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 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 0.2137 ( 11920 PWs) bands (ev): -40.2439 -40.2439 -40.2338 -40.2338 -19.3875 -19.3875 -19.2485 -19.2485 -19.1691 -19.1691 -18.9980 -18.9980 -18.8673 -18.8673 -18.8167 -18.8167 -2.4116 -2.4116 -2.3031 -2.3031 -2.1133 -2.1133 -1.7911 -1.7911 -1.3664 -1.3664 -1.3271 -1.3271 -1.0603 -1.0603 -0.7097 -0.7097 -0.6348 -0.6348 -0.4547 -0.4547 -0.3093 -0.3093 -0.1978 -0.1978 -0.0756 -0.0756 0.0972 0.0972 0.1685 0.1685 0.3204 0.3204 0.4121 0.4121 0.4501 0.4501 7.2952 7.2952 7.4379 7.4379 7.5340 7.5340 10.7178 10.7178 11.1434 11.1434 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 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 0.4275 ( 11915 PWs) bands (ev): -40.2439 -40.2439 -40.2338 -40.2338 -19.3116 -19.3116 -19.2896 -19.2896 -19.1978 -19.1978 -18.9563 -18.9563 -18.9117 -18.9117 -18.8196 -18.8196 -2.5923 -2.5923 -2.3644 -2.3644 -2.2128 -2.2128 -1.5676 -1.5676 -1.4835 -1.4835 -1.2422 -1.2422 -1.1622 -1.1622 -0.7707 -0.7707 -0.4600 -0.4600 -0.2951 -0.2951 -0.2101 -0.2101 -0.1492 -0.1492 -0.0008 -0.0008 0.0877 0.0877 0.1620 0.1620 0.2803 0.2803 0.3449 0.3449 0.4149 0.4149 7.3520 7.3520 7.4450 7.4450 7.5685 7.5685 10.8676 10.8676 11.2415 11.2415 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 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 ( 11937 PWs) bands (ev): -40.2450 -40.2450 -40.2328 -40.2328 -19.4538 -19.4538 -19.2085 -19.2085 -19.1842 -19.1842 -18.9706 -18.9706 -18.8741 -18.8741 -18.7941 -18.7941 -2.3907 -2.3907 -2.2019 -2.2019 -1.9612 -1.9612 -1.7657 -1.7657 -1.7581 -1.7581 -1.2769 -1.2769 -0.9237 -0.9237 -0.8475 -0.8475 -0.5653 -0.5653 -0.5423 -0.5423 -0.3313 -0.3313 -0.2180 -0.2180 -0.0302 -0.0302 0.1391 0.1391 0.1704 0.1704 0.2164 0.2164 0.4483 0.4483 0.5021 0.5021 7.2770 7.2770 7.4539 7.4539 7.5276 7.5276 10.3575 10.3575 11.2809 11.2809 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 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 0.2137 ( 11916 PWs) bands (ev): -40.2450 -40.2450 -40.2327 -40.2327 -19.4001 -19.4001 -19.2382 -19.2382 -19.1833 -19.1833 -18.9307 -18.9307 -18.8965 -18.8965 -18.8412 -18.8412 -2.3512 -2.3512 -2.1700 -2.1700 -1.8798 -1.8798 -1.7792 -1.7792 -1.6573 -1.6573 -1.3667 -1.3667 -1.1498 -1.1498 -0.6444 -0.6444 -0.5503 -0.5503 -0.5062 -0.5062 -0.3931 -0.3931 -0.2946 -0.2946 -0.0744 -0.0744 0.1124 0.1124 0.1822 0.1822 0.2624 0.2624 0.4006 0.4006 0.4780 0.4780 7.3355 7.3355 7.4477 7.4477 7.5276 7.5276 10.8299 10.8299 11.2258 11.2258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4275 ( 11921 PWs) bands (ev): -40.2450 -40.2450 -40.2327 -40.2327 -19.3093 -19.3093 -19.2810 -19.2810 -19.2229 -19.2229 -18.9403 -18.9403 -18.8819 -18.8819 -18.8541 -18.8541 -2.5271 -2.5271 -2.1571 -2.1571 -2.1013 -2.1013 -1.7538 -1.7538 -1.6145 -1.6145 -1.2200 -1.2200 -1.1293 -1.1293 -0.8340 -0.8340 -0.5170 -0.5170 -0.3442 -0.3442 -0.2035 -0.2035 -0.1715 -0.1715 -0.0627 -0.0627 0.1221 0.1221 0.1507 0.1507 0.2923 0.2923 0.3644 0.3644 0.4185 0.4185 7.3962 7.3962 7.4546 7.4546 7.5471 7.5471 10.9531 10.9532 11.6186 11.6186 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 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 ( 11922 PWs) bands (ev): -40.2412 -40.2412 -40.2366 -40.2366 -19.3523 -19.3523 -19.2033 -19.2033 -19.1728 -19.1728 -19.0572 -19.0572 -18.9404 -18.9404 -18.7645 -18.7645 -2.2960 -2.2960 -2.1818 -2.1818 -1.9337 -1.9337 -1.7401 -1.7401 -1.4279 -1.4279 -1.3670 -1.3670 -1.0755 -1.0755 -0.9050 -0.9050 -0.8427 -0.8427 -0.5385 -0.5385 -0.4102 -0.4102 -0.1593 -0.1593 -0.0280 -0.0280 0.0770 0.0770 0.2240 0.2240 0.3891 0.3891 0.4146 0.4146 0.4238 0.4238 7.2388 7.2388 7.3957 7.3957 7.4722 7.4722 10.8847 10.8847 11.4869 11.4869 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 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 0.2137 ( 11926 PWs) bands (ev): -40.2412 -40.2412 -40.2365 -40.2365 -19.2992 -19.2992 -19.2175 -19.2175 -19.1708 -19.1708 -19.0441 -19.0441 -18.9448 -18.9448 -18.8189 -18.8189 -2.2464 -2.2464 -2.0979 -2.0979 -2.0092 -2.0092 -1.6533 -1.6533 -1.4007 -1.4007 -1.3462 -1.3462 -1.1416 -1.1416 -0.9293 -0.9293 -0.6913 -0.6913 -0.6656 -0.6656 -0.4433 -0.4433 -0.1055 -0.1055 -0.0596 -0.0596 -0.0315 -0.0315 0.2364 0.2364 0.3257 0.3257 0.3715 0.3715 0.4589 0.4589 7.2974 7.2974 7.3947 7.3947 7.4788 7.4788 11.3121 11.3121 11.5485 11.5485 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 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 0.4275 ( 11915 PWs) bands (ev): -40.2412 -40.2412 -40.2365 -40.2365 -19.2824 -19.2824 -19.2609 -19.2609 -19.1831 -19.1831 -18.9785 -18.9785 -18.9066 -18.9066 -18.8788 -18.8788 -2.5484 -2.5484 -2.3576 -2.3576 -2.0593 -2.0593 -1.6153 -1.6153 -1.4769 -1.4769 -1.3734 -1.3734 -1.1029 -1.1029 -0.9001 -0.9001 -0.3269 -0.3269 -0.2749 -0.2749 -0.2371 -0.2371 -0.1565 -0.1565 0.0058 0.0058 0.0975 0.0975 0.1945 0.1945 0.2220 0.2220 0.2841 0.2841 0.3735 0.3735 7.3564 7.3564 7.4083 7.4083 7.5182 7.5182 11.0252 11.0252 11.3250 11.3250 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 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 0.2137 ( 11916 PWs) bands (ev): -40.2450 -40.2450 -40.2327 -40.2327 -19.4271 -19.4271 -19.2540 -19.2540 -19.1905 -19.1905 -18.9587 -18.9587 -18.8375 -18.8375 -18.8141 -18.8141 -2.5263 -2.5263 -2.3074 -2.3074 -2.0093 -2.0093 -1.9284 -1.9284 -1.7307 -1.7307 -1.3214 -1.3214 -0.8039 -0.8039 -0.6801 -0.6801 -0.5427 -0.5427 -0.4454 -0.4454 -0.1278 -0.1278 -0.0944 -0.0944 -0.0817 -0.0817 0.0515 0.0515 0.1233 0.1233 0.3200 0.3200 0.4332 0.4332 0.4537 0.4537 7.3265 7.3265 7.4484 7.4484 7.5322 7.5322 10.4346 10.4346 10.9656 10.9656 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 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 0.4275 ( 11921 PWs) bands (ev): -40.2450 -40.2450 -40.2327 -40.2327 -19.3489 -19.3489 -19.2611 -19.2611 -19.2371 -19.2371 -18.9301 -18.9301 -18.8924 -18.8924 -18.8149 -18.8149 -2.4670 -2.4670 -2.4420 -2.4420 -2.1449 -2.1449 -1.9368 -1.9368 -1.5179 -1.5179 -1.3470 -1.3470 -0.9191 -0.9191 -0.5372 -0.5372 -0.5041 -0.5041 -0.3283 -0.3283 -0.2418 -0.2418 -0.1315 -0.1315 -0.0820 -0.0820 0.1550 0.1550 0.1886 0.1886 0.2767 0.2767 0.3272 0.3272 0.4623 0.4623 7.3962 7.3962 7.4494 7.4494 7.5513 7.5513 10.7816 10.7816 11.1392 11.1392 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 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 0.2137 ( 11926 PWs) bands (ev): -40.2412 -40.2412 -40.2365 -40.2365 -19.3379 -19.3379 -19.2696 -19.2696 -19.2162 -19.2162 -18.9880 -18.9880 -18.8810 -18.8810 -18.7896 -18.7896 -2.4873 -2.4873 -2.4800 -2.4800 -2.1004 -2.1004 -1.8699 -1.8699 -1.5686 -1.5686 -1.2477 -1.2477 -0.8415 -0.8415 -0.7160 -0.7160 -0.5572 -0.5572 -0.4280 -0.4280 -0.3247 -0.3247 -0.0999 -0.0999 0.0353 0.0353 0.1421 0.1421 0.1930 0.1930 0.3307 0.3307 0.4210 0.4210 0.4322 0.4322 7.2898 7.2898 7.4003 7.4003 7.4821 7.4821 10.7270 10.7270 10.9277 10.9277 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 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 0.4275 ( 11915 PWs) bands (ev): -40.2412 -40.2412 -40.2365 -40.2365 -19.3043 -19.3043 -19.2973 -19.2973 -19.1979 -19.1979 -18.9540 -18.9540 -18.8820 -18.8820 -18.8465 -18.8465 -2.6563 -2.6563 -2.5297 -2.5297 -2.1483 -2.1483 -1.8403 -1.8403 -1.5960 -1.5960 -1.1545 -1.1545 -0.7675 -0.7675 -0.7331 -0.7331 -0.6970 -0.6970 -0.1850 -0.1850 -0.0457 -0.0457 -0.0171 -0.0171 0.0318 0.0318 0.1575 0.1575 0.1700 0.1700 0.1919 0.1919 0.3543 0.3543 0.3763 0.3763 7.3533 7.3533 7.4121 7.4121 7.5175 7.5175 10.7475 10.7475 10.8953 10.8953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3503 ev ! total energy = -332.82875968 Ry Harris-Foulkes estimate = -332.82875968 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.65349434 Ry hartree contribution = 105.28601667 Ry xc contribution = -71.72916112 Ry ewald contribution = -211.73212089 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Li2ZrF6.save init_run : 1.99s CPU 2.09s WALL ( 1 calls) electrons : 42.86s CPU 43.42s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 1.87s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 37.23s CPU 37.63s WALL ( 9 calls) sum_band : 5.43s CPU 5.48s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.12s CPU 0.14s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 361 calls) cegterg : 36.16s CPU 36.42s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.13s WALL ( 171 calls) addusdens : 0.11s CPU 0.11s WALL ( 9 calls) Called by *egterg: h_psi : 26.96s CPU 27.17s WALL ( 701 calls) s_psi : 1.26s CPU 1.23s WALL ( 701 calls) g_psi : 0.08s CPU 0.07s WALL ( 511 calls) cdiaghg : 4.59s CPU 4.70s WALL ( 682 calls) cegterg:over : 1.51s CPU 1.49s WALL ( 511 calls) cegterg:upda : 1.32s CPU 1.32s WALL ( 511 calls) cegterg:last : 0.47s CPU 0.46s WALL ( 171 calls) cdiaghg:chol : 0.26s CPU 0.28s WALL ( 682 calls) cdiaghg:inve : 0.14s CPU 0.17s WALL ( 682 calls) cdiaghg:para : 0.26s CPU 0.29s WALL ( 1364 calls) Called by h_psi: h_psi:vloc : 24.68s CPU 24.89s WALL ( 701 calls) h_psi:vnl : 2.08s CPU 2.12s WALL ( 701 calls) add_vuspsi : 0.88s CPU 0.89s WALL ( 701 calls) General routines calbec : 1.62s CPU 1.64s WALL ( 872 calls) fft : 0.05s CPU 0.07s WALL ( 186 calls) fftw : 27.58s CPU 27.79s WALL ( 136820 calls) Parallel routines fft_scatter : 8.97s CPU 8.98s WALL ( 137006 calls) PWSCF : 47.64s CPU 49.55s WALL This run was terminated on: 18: 2: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=