Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:27 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 36 10 5444 2806 396 Max 57 37 11 5455 2838 410 Sum 4069 2623 721 392305 203103 29005 bravais-lattice index = 14 lattice parameter (alat) = 9.6111 a.u. unit-cell volume = 1438.8983 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 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)= 9.611146 celldm(2)= 1.000000 celldm(3)= 1.871431 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 1.871431 ) 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 0.534350 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 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 PseudoPot. # 3 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Li 3.00 6.94100 Li( 1.00) Co 17.00 58.93320 Co( 1.00) F 7.00 18.99840 F( 1.00) 12 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9357157 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9357157 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9357157 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9357157 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9357157 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9357157 ) 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1781168), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1781168), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1781168), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1781168), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1781168), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1781168), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1781168), wk = 0.0185185 k( 15) = ( -0.1666667 -0.2886751 0.1781168), wk = 0.0555556 k( 16) = ( -0.1666667 -0.4811252 0.1781168), wk = 0.1111111 k( 17) = ( -0.3333333 -0.5773503 0.1781168), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 392305 G-vectors FFT dimensions: ( 80, 80, 150) Smooth grid: 203103 G-vectors FFT dimensions: ( 64, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.95 Mb ( 718, 178) NL pseudopotentials 1.82 Mb ( 359, 332) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5446) G-vector shells 0.02 Mb ( 2675) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.80 Mb ( 718, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 1.80 Mb ( 332, 2, 178) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 147.98248, renormalised to 148.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 101.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 31.8 secs total energy = -1376.19447896 Ry Harris-Foulkes estimate = -1378.84365896 Ry estimated scf accuracy < 3.58860471 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 3.1 total cpu time spent up to now is 55.6 secs total energy = -1373.98655018 Ry Harris-Foulkes estimate = -1381.95085151 Ry estimated scf accuracy < 25.64362790 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 2.6 total cpu time spent up to now is 76.6 secs total energy = -1377.96171676 Ry Harris-Foulkes estimate = -1378.25191736 Ry estimated scf accuracy < 0.97899995 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 2.4 total cpu time spent up to now is 93.7 secs total energy = -1378.03592602 Ry Harris-Foulkes estimate = -1378.07034245 Ry estimated scf accuracy < 0.12172870 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-05, avg # of iterations = 3.9 total cpu time spent up to now is 112.3 secs total energy = -1378.05244573 Ry Harris-Foulkes estimate = -1378.05304050 Ry estimated scf accuracy < 0.00167643 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 6.9 total cpu time spent up to now is 146.3 secs total energy = -1378.05306957 Ry Harris-Foulkes estimate = -1378.05316207 Ry estimated scf accuracy < 0.00017663 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 total cpu time spent up to now is 168.1 secs total energy = -1378.05310882 Ry Harris-Foulkes estimate = -1378.05311714 Ry estimated scf accuracy < 0.00003130 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 184.8 secs total energy = -1378.05311263 Ry Harris-Foulkes estimate = -1378.05311257 Ry estimated scf accuracy < 0.00000047 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 210.7 secs total energy = -1378.05311284 Ry Harris-Foulkes estimate = -1378.05311289 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 228.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25367 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4481 -38.4481 -18.3272 -18.3272 -18.2001 -18.2001 -17.7577 -17.7577 -17.6665 -17.6665 -17.6641 -17.6641 -17.6266 -17.6266 -17.6219 -17.6219 -17.6129 -17.6129 -17.6067 -17.6067 -17.6042 -17.6042 -17.5663 -17.5663 -17.5621 -17.5621 -2.8566 -2.8566 -2.8172 -2.8172 -2.7262 -2.7262 -2.6649 -2.6649 -2.1570 -2.1570 -2.1240 -2.1240 -2.0579 -2.0579 -1.9686 -1.9686 -1.8122 -1.8122 -1.7943 -1.7943 -1.6527 -1.6527 -1.1055 -1.1055 -0.8757 -0.8757 -0.8715 -0.8715 -0.8228 -0.8228 -0.8055 -0.8055 -0.3746 -0.3746 -0.1676 -0.1676 -0.1311 -0.1311 -0.0631 -0.0631 -0.0548 -0.0548 0.0390 0.0390 0.1478 0.1478 0.1687 0.1687 0.1858 0.1858 0.2114 0.2114 0.6937 0.6937 0.7181 0.7181 0.7374 0.7374 0.8483 0.8483 0.8596 0.8596 1.0828 1.0828 1.3230 1.3230 1.3474 1.3474 1.5352 1.5352 1.7203 1.7203 1.7336 1.7336 1.8393 1.8393 1.8687 1.8687 1.9235 1.9235 1.9554 1.9554 2.0148 2.0148 2.0411 2.0411 2.0534 2.0534 2.2545 2.2545 2.2579 2.2579 4.4381 4.4381 4.4617 4.4617 4.4658 4.4658 4.5281 4.5281 4.5743 4.5743 4.6072 4.6072 6.0724 6.0724 6.0749 6.0749 6.2430 6.2430 6.2484 6.2484 7.8647 7.8647 9.1309 9.1309 11.8028 11.8028 13.7565 13.7565 14.8276 14.8276 14.8656 14.8656 14.9189 14.9189 15.1479 15.1479 15.2097 15.2097 15.3212 15.3212 16.9422 16.9422 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.1781 ( 25426 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4481 -38.4481 -18.3007 -18.3007 -18.2385 -18.2385 -17.7150 -17.7150 -17.6601 -17.6601 -17.6575 -17.6575 -17.6457 -17.6457 -17.6413 -17.6413 -17.6397 -17.6397 -17.5901 -17.5901 -17.5864 -17.5864 -17.5728 -17.5728 -17.5687 -17.5687 -2.8242 -2.8242 -2.7807 -2.7807 -2.7588 -2.7588 -2.7044 -2.7044 -2.1381 -2.1381 -2.0894 -2.0894 -2.0791 -2.0791 -2.0006 -2.0006 -1.8195 -1.8195 -1.8111 -1.8111 -1.5627 -1.5627 -1.2999 -1.2999 -0.8433 -0.8433 -0.8414 -0.8414 -0.8062 -0.8062 -0.8059 -0.8059 -0.3862 -0.3862 -0.2754 -0.2754 0.0379 0.0379 0.0495 0.0495 0.0691 0.0691 0.1125 0.1125 0.1366 0.1366 0.1968 0.1968 0.2063 0.2063 0.2163 0.2163 0.4678 0.4678 0.5170 0.5170 0.7204 0.7204 0.7276 0.7276 0.7915 0.7915 0.9864 0.9864 1.6215 1.6215 1.6219 1.6219 1.6262 1.6262 1.7419 1.7419 1.7458 1.7458 1.8475 1.8475 1.8829 1.8829 1.8904 1.8904 1.9652 1.9652 1.9851 1.9851 1.9934 1.9934 1.9988 1.9988 2.1458 2.1458 2.1588 2.1588 4.4520 4.4520 4.4626 4.4626 4.4797 4.4797 4.5108 4.5108 4.5787 4.5787 4.5949 4.5949 6.1165 6.1165 6.1170 6.1170 6.2010 6.2010 6.2044 6.2044 8.1374 8.1374 8.7509 8.7509 12.2686 12.2686 13.1755 13.1755 14.8704 14.8704 14.8936 14.8936 15.0481 15.0481 15.1623 15.1623 15.1932 15.1932 15.2412 15.2412 16.9351 16.9351 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 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 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 25417 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4481 -38.4481 -18.2914 -18.2914 -18.1770 -18.1770 -17.7435 -17.7435 -17.6911 -17.6911 -17.6728 -17.6728 -17.6558 -17.6558 -17.6433 -17.6433 -17.6105 -17.6105 -17.6019 -17.6019 -17.5960 -17.5960 -17.5771 -17.5771 -17.5630 -17.5630 -2.8424 -2.8424 -2.7827 -2.7827 -2.7386 -2.7386 -2.6853 -2.6853 -2.1391 -2.1391 -2.1037 -2.1037 -2.0620 -2.0620 -1.9995 -1.9995 -1.8173 -1.8173 -1.7835 -1.7835 -1.6306 -1.6306 -1.1192 -1.1192 -1.0148 -1.0148 -0.8498 -0.8498 -0.8110 -0.8110 -0.7595 -0.7595 -0.3508 -0.3508 -0.2102 -0.2102 -0.1277 -0.1277 -0.0863 -0.0863 0.0239 0.0239 0.0448 0.0448 0.1278 0.1278 0.2311 0.2311 0.2455 0.2455 0.2804 0.2804 0.5449 0.5449 0.6530 0.6530 0.7649 0.7649 0.8270 0.8270 0.9349 0.9349 1.1506 1.1506 1.3730 1.3730 1.5007 1.5007 1.5772 1.5772 1.6656 1.6656 1.6898 1.6898 1.6918 1.6918 1.7715 1.7715 1.8797 1.8797 1.9519 1.9519 2.0248 2.0248 2.0550 2.0550 2.0885 2.0885 2.1665 2.1665 2.2483 2.2483 4.4490 4.4490 4.4546 4.4546 4.4820 4.4820 4.5046 4.5046 4.5863 4.5863 4.5953 4.5953 6.0026 6.0026 6.0667 6.0667 6.1917 6.1917 6.2217 6.2217 8.1820 8.1820 9.3030 9.3030 12.0870 12.0870 13.7207 13.7207 14.0251 14.0251 14.0869 14.0869 14.6927 14.6927 14.8936 14.8936 15.6862 15.6862 16.1884 16.1884 16.7760 16.7761 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 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 0.0000 0.0000 k = 0.0000 0.1925 0.1781 ( 25452 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4481 -38.4481 -18.2672 -18.2672 -18.2110 -18.2110 -17.7070 -17.7070 -17.6853 -17.6853 -17.6715 -17.6715 -17.6652 -17.6652 -17.6477 -17.6477 -17.6364 -17.6364 -17.6003 -17.6003 -17.5838 -17.5838 -17.5805 -17.5805 -17.5674 -17.5674 -2.8181 -2.8181 -2.7715 -2.7715 -2.7590 -2.7590 -2.7128 -2.7128 -2.1292 -2.1292 -2.0956 -2.0956 -2.0628 -2.0628 -2.0145 -2.0145 -1.8189 -1.8189 -1.8015 -1.8015 -1.5065 -1.5065 -1.2355 -1.2355 -0.9745 -0.9745 -0.8878 -0.8878 -0.7959 -0.7959 -0.7318 -0.7318 -0.3616 -0.3616 -0.3073 -0.3073 -0.1526 -0.1526 -0.0885 -0.0885 0.0351 0.0351 0.1027 0.1027 0.1275 0.1275 0.1726 0.1726 0.2385 0.2385 0.3707 0.3707 0.4647 0.4647 0.6205 0.6205 0.8281 0.8281 0.8614 0.8614 0.9620 0.9620 1.2282 1.2282 1.3500 1.3500 1.5680 1.5680 1.5981 1.5981 1.6622 1.6622 1.7148 1.7148 1.7295 1.7295 1.7882 1.7882 1.8419 1.8419 1.9102 1.9102 1.9676 1.9676 2.0370 2.0370 2.0866 2.0866 2.1351 2.1351 2.2080 2.2080 4.4512 4.4512 4.4576 4.4576 4.4877 4.4877 4.4957 4.4957 4.5875 4.5875 4.5928 4.5928 6.0241 6.0241 6.1122 6.1122 6.1302 6.1302 6.2121 6.2121 8.4314 8.4314 8.9779 8.9779 12.5072 12.5072 13.3353 13.3353 13.9524 13.9524 13.9823 13.9823 14.7379 14.7379 14.8452 14.8452 15.8542 15.8542 16.0700 16.0700 16.7609 16.7609 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 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 25423 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4481 -38.4481 -18.2002 -18.2002 -18.1253 -18.1253 -17.7643 -17.7643 -17.7213 -17.7213 -17.7086 -17.7086 -17.6861 -17.6861 -17.6649 -17.6649 -17.6162 -17.6162 -17.6053 -17.6053 -17.5936 -17.5936 -17.5889 -17.5889 -17.5630 -17.5630 -2.8621 -2.8621 -2.7993 -2.7993 -2.6871 -2.6871 -2.6742 -2.6742 -2.1205 -2.1205 -2.0962 -2.0962 -2.0316 -2.0316 -2.0101 -2.0101 -1.7958 -1.7958 -1.7459 -1.7459 -1.4918 -1.4918 -1.4057 -1.4057 -1.0806 -1.0806 -0.8554 -0.8554 -0.7545 -0.7545 -0.5799 -0.5799 -0.4662 -0.4662 -0.2582 -0.2582 -0.2008 -0.2008 -0.0161 -0.0161 0.0398 0.0398 0.0822 0.0822 0.1240 0.1240 0.1808 0.1808 0.3042 0.3042 0.4881 0.4881 0.5291 0.5291 0.5658 0.5658 0.8671 0.8671 0.9540 0.9540 1.0205 1.0205 1.0754 1.0754 1.2092 1.2092 1.3721 1.3721 1.5162 1.5162 1.5224 1.5224 1.6338 1.6338 1.7605 1.7605 1.8096 1.8096 1.8843 1.8843 1.9177 1.9177 1.9880 1.9880 2.0672 2.0672 2.0855 2.0855 2.2208 2.2208 2.2621 2.2621 4.4062 4.4062 4.4336 4.4336 4.4925 4.4925 4.5025 4.5025 4.5818 4.5818 4.6100 4.6100 5.9251 5.9251 6.0437 6.0437 6.0941 6.0941 6.1642 6.1642 8.9132 8.9132 9.6194 9.6194 12.5400 12.5400 12.8096 12.8096 13.2325 13.2325 14.0796 14.0796 14.6034 14.6034 14.8720 14.8720 15.5904 15.5904 15.7810 15.7810 15.9857 15.9857 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 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 0.0000 0.0000 k = 0.0000 0.3849 0.1781 ( 25404 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4481 -38.4481 -18.1834 -18.1834 -18.1463 -18.1463 -17.7601 -17.7601 -17.7416 -17.7416 -17.6838 -17.6838 -17.6824 -17.6824 -17.6581 -17.6581 -17.6221 -17.6221 -17.6041 -17.6041 -17.5948 -17.5948 -17.5885 -17.5885 -17.5726 -17.5726 -2.8267 -2.8267 -2.7820 -2.7820 -2.7248 -2.7248 -2.7067 -2.7067 -2.1164 -2.1164 -2.0871 -2.0871 -2.0444 -2.0444 -2.0234 -2.0234 -1.7918 -1.7918 -1.7637 -1.7637 -1.4656 -1.4656 -1.3138 -1.3138 -1.0836 -1.0836 -0.7899 -0.7899 -0.7601 -0.7601 -0.5825 -0.5825 -0.5475 -0.5475 -0.4352 -0.4352 -0.0904 -0.0904 -0.0557 -0.0557 0.0362 0.0362 0.0726 0.0726 0.1208 0.1208 0.1717 0.1717 0.3012 0.3012 0.3771 0.3771 0.5976 0.5976 0.6139 0.6139 0.8789 0.8789 0.9517 0.9517 1.0984 1.0984 1.2021 1.2021 1.2437 1.2437 1.3033 1.3033 1.4943 1.4943 1.5812 1.5812 1.6244 1.6244 1.6946 1.6946 1.7548 1.7548 1.8402 1.8402 1.9354 1.9354 2.0007 2.0007 2.0929 2.0929 2.1531 2.1531 2.1753 2.1753 2.2218 2.2218 4.4044 4.4044 4.4182 4.4182 4.4895 4.4895 4.5047 4.5047 4.5967 4.5967 4.6104 4.6104 5.9214 5.9214 5.9990 5.9990 6.1184 6.1184 6.1855 6.1855 9.0787 9.0787 9.4279 9.4279 12.6508 12.6508 12.8427 12.8427 13.3630 13.3630 14.0298 14.0298 14.3348 14.3348 14.4671 14.4671 15.7091 15.7091 15.8384 15.8384 16.3066 16.3066 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 25406 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4480 -38.4480 -18.1210 -18.1210 -18.1104 -18.1104 -17.8168 -17.8168 -17.7624 -17.7624 -17.6923 -17.6923 -17.6896 -17.6896 -17.6601 -17.6601 -17.6382 -17.6382 -17.6067 -17.6067 -17.6001 -17.6001 -17.5819 -17.5819 -17.5655 -17.5655 -2.9022 -2.9022 -2.8042 -2.8042 -2.6788 -2.6788 -2.6247 -2.6247 -2.1279 -2.1279 -2.0991 -2.0991 -2.0135 -2.0135 -1.9770 -1.9770 -1.7757 -1.7757 -1.7167 -1.7167 -1.4815 -1.4815 -1.3429 -1.3429 -1.1545 -1.1545 -0.9500 -0.9500 -0.8576 -0.8576 -0.6096 -0.6096 -0.4285 -0.4285 -0.1369 -0.1369 -0.0806 -0.0806 -0.0607 -0.0607 0.0864 0.0864 0.1174 0.1174 0.1480 0.1480 0.1812 0.1812 0.2850 0.2850 0.4336 0.4336 0.5046 0.5046 0.6557 0.6557 0.6656 0.6656 0.9332 0.9332 0.9967 0.9967 1.0390 1.0390 1.2091 1.2091 1.4331 1.4331 1.4553 1.4553 1.5220 1.5220 1.5967 1.5967 1.8294 1.8294 1.8622 1.8622 1.8878 1.8878 1.8949 1.8949 1.9553 1.9553 2.0130 2.0130 2.0644 2.0644 2.2551 2.2551 2.3485 2.3485 4.3687 4.3687 4.4137 4.4137 4.5006 4.5006 4.5015 4.5015 4.5823 4.5823 4.6196 4.6196 5.9169 5.9169 6.0245 6.0245 6.0489 6.0489 6.1362 6.1362 9.3941 9.3941 9.7670 9.7670 11.9668 11.9668 12.9203 12.9203 13.2810 13.2810 13.8335 13.8335 14.4754 14.4754 15.2679 15.2679 15.4184 15.4184 15.5038 15.5038 15.6587 15.6587 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.1781 ( 25360 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4480 -38.4480 -38.4480 -38.4480 -18.1177 -18.1177 -18.1123 -18.1123 -17.8116 -17.8116 -17.7876 -17.7876 -17.6903 -17.6903 -17.6870 -17.6870 -17.6346 -17.6346 -17.6264 -17.6264 -17.6042 -17.6042 -17.6014 -17.6014 -17.5910 -17.5910 -17.5808 -17.5808 -2.8429 -2.8429 -2.7753 -2.7753 -2.7161 -2.7161 -2.6896 -2.6896 -2.1121 -2.1121 -2.0971 -2.0971 -2.0242 -2.0242 -2.0093 -2.0093 -1.7688 -1.7688 -1.7362 -1.7362 -1.5397 -1.5397 -1.3825 -1.3825 -1.0212 -1.0212 -0.7754 -0.7754 -0.7462 -0.7462 -0.5600 -0.5600 -0.5379 -0.5379 -0.4306 -0.4306 -0.1248 -0.1247 0.0575 0.0575 0.0880 0.0880 0.1298 0.1298 0.1788 0.1788 0.2053 0.2053 0.3207 0.3207 0.3815 0.3815 0.4595 0.4595 0.5630 0.5630 0.6534 0.6534 0.8128 0.8128 1.0408 1.0408 1.1997 1.1997 1.2740 1.2740 1.2817 1.2817 1.5551 1.5551 1.5830 1.5830 1.6093 1.6093 1.7885 1.7885 1.7958 1.7958 1.8569 1.8569 1.8702 1.8702 2.0400 2.0400 2.0861 2.0861 2.1386 2.1386 2.1808 2.1808 2.2964 2.2964 4.3727 4.3727 4.3943 4.3943 4.4848 4.4848 4.5023 4.5023 4.6045 4.6045 4.6223 4.6223 5.8928 5.8928 5.9562 5.9562 6.1099 6.1099 6.1683 6.1683 9.4760 9.4760 9.6610 9.6610 12.1618 12.1618 12.6252 12.6252 13.5747 13.5747 13.8901 13.8901 14.3101 14.3101 14.5813 14.5813 15.5818 15.5818 15.7500 15.7500 15.8188 15.8188 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 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 25387 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4481 -38.4481 -18.2274 -18.2274 -18.1385 -18.1385 -17.7266 -17.7266 -17.7186 -17.7186 -17.7101 -17.7101 -17.6895 -17.6895 -17.6687 -17.6687 -17.6117 -17.6117 -17.6037 -17.6037 -17.5934 -17.5934 -17.5808 -17.5808 -17.5652 -17.5652 -2.8344 -2.8344 -2.7793 -2.7793 -2.7199 -2.7199 -2.6994 -2.6994 -2.1099 -2.1099 -2.0888 -2.0888 -2.0554 -2.0554 -2.0252 -2.0252 -1.8042 -1.8042 -1.7597 -1.7597 -1.5261 -1.5261 -1.3739 -1.3739 -0.9290 -0.9290 -0.8913 -0.8913 -0.7993 -0.7993 -0.5526 -0.5526 -0.4385 -0.4385 -0.3052 -0.3052 -0.2120 -0.2120 -0.1315 -0.1315 0.0502 0.0502 0.0713 0.0713 0.1220 0.1220 0.2365 0.2365 0.3350 0.3350 0.4150 0.4150 0.5340 0.5340 0.5680 0.5680 0.8222 0.8222 0.9062 0.9062 1.0925 1.0925 1.1385 1.1385 1.3220 1.3220 1.3343 1.3343 1.4822 1.4822 1.5808 1.5808 1.6437 1.6437 1.7738 1.7738 1.7910 1.7910 1.8841 1.8841 1.9019 1.9019 1.9957 1.9957 2.0498 2.0498 2.1213 2.1213 2.1872 2.1872 2.2266 2.2266 4.4262 4.4262 4.4503 4.4503 4.4829 4.4829 4.5003 4.5003 4.5817 4.5817 4.6067 4.6067 5.9291 5.9291 6.0590 6.0590 6.1188 6.1188 6.1821 6.1821 8.7036 8.7036 9.5385 9.5385 12.5658 12.5658 12.9622 12.9622 13.4514 13.4514 13.9613 13.9613 14.4375 14.4375 14.6663 14.6663 16.0586 16.0586 16.1766 16.1766 16.4366 16.4366 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 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 0.0000 0.0000 k = 0.1667 0.2887 0.1781 ( 25445 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4481 -38.4481 -18.2083 -18.2083 -18.1638 -18.1638 -17.7303 -17.7303 -17.7090 -17.7090 -17.6888 -17.6887 -17.6863 -17.6863 -17.6797 -17.6797 -17.6217 -17.6217 -17.6022 -17.6022 -17.5924 -17.5924 -17.5863 -17.5863 -17.5656 -17.5656 -2.8526 -2.8526 -2.7698 -2.7698 -2.7445 -2.7445 -2.6776 -2.6776 -2.1047 -2.1047 -2.0909 -2.0909 -2.0492 -2.0492 -2.0288 -2.0288 -1.7940 -1.7940 -1.7831 -1.7831 -1.4606 -1.4606 -1.2589 -1.2589 -0.9952 -0.9952 -0.9460 -0.9460 -0.7319 -0.7319 -0.7066 -0.7066 -0.4461 -0.4461 -0.3844 -0.3844 -0.1866 -0.1866 -0.1452 -0.1452 0.0247 0.0247 0.0660 0.0660 0.1013 0.1013 0.2082 0.2082 0.2643 0.2643 0.4673 0.4673 0.5741 0.5741 0.7335 0.7335 0.9588 0.9588 0.9821 0.9821 1.0873 1.0873 1.1858 1.1858 1.2386 1.2386 1.3801 1.3801 1.4183 1.4183 1.6017 1.6017 1.6697 1.6697 1.6890 1.6890 1.7275 1.7275 1.8457 1.8457 1.8772 1.8772 1.9571 1.9571 2.0752 2.0752 2.0979 2.0979 2.1981 2.1981 2.2693 2.2693 4.4159 4.4159 4.4610 4.4610 4.4779 4.4779 4.5029 4.5029 4.5783 4.5783 4.6132 4.6132 5.8903 5.8903 6.0986 6.0986 6.1290 6.1290 6.1698 6.1698 8.8377 8.8377 9.3796 9.3796 12.8447 12.8447 12.8635 12.8635 13.5374 13.5374 14.0163 14.0163 14.1903 14.1903 14.2281 14.2281 16.1875 16.1875 16.3975 16.3975 16.5983 16.5983 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 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 25390 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4480 -38.4480 -18.1357 -18.1357 -18.0983 -18.0983 -17.7917 -17.7917 -17.7535 -17.7535 -17.7237 -17.7237 -17.7011 -17.7011 -17.6679 -17.6679 -17.6264 -17.6264 -17.6113 -17.6113 -17.5870 -17.5870 -17.5809 -17.5809 -17.5676 -17.5676 -2.8671 -2.8671 -2.7782 -2.7782 -2.7202 -2.7202 -2.6573 -2.6573 -2.1028 -2.1028 -2.0826 -2.0826 -2.0363 -2.0363 -1.9985 -1.9985 -1.7853 -1.7853 -1.7272 -1.7272 -1.5512 -1.5512 -1.2768 -1.2768 -1.0338 -1.0338 -0.9074 -0.9074 -0.7263 -0.7263 -0.6245 -0.6245 -0.5313 -0.5313 -0.3313 -0.3313 -0.0879 -0.0879 -0.0274 -0.0274 0.0364 0.0364 0.0857 0.0857 0.1204 0.1204 0.1431 0.1431 0.2667 0.2667 0.3786 0.3786 0.5076 0.5076 0.5956 0.5956 0.8800 0.8800 0.9526 0.9526 1.0789 1.0789 1.1867 1.1867 1.2440 1.2440 1.3612 1.3612 1.4719 1.4719 1.4825 1.4825 1.5506 1.5506 1.7838 1.7838 1.8084 1.8084 1.8541 1.8541 1.9344 1.9344 1.9942 1.9942 2.0374 2.0374 2.1329 2.1329 2.2211 2.2211 2.2806 2.2806 4.3704 4.3704 4.4364 4.4364 4.4898 4.4898 4.5088 4.5088 4.5837 4.5837 4.6180 4.6180 5.9030 5.9030 6.0445 6.0445 6.0660 6.0660 6.1310 6.1310 9.3443 9.3443 9.7469 9.7469 12.2252 12.2252 13.0515 13.0515 13.2084 13.2084 13.3690 13.3690 14.0221 14.0221 15.3510 15.3510 15.5828 15.5828 15.9081 15.9081 16.1841 16.1841 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 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 0.0000 0.0000 k = 0.1667 0.4811 0.1781 ( 25376 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4480 -38.4480 -38.4480 -38.4480 -18.1269 -18.1269 -18.1075 -18.1075 -17.7899 -17.7899 -17.7658 -17.7658 -17.7250 -17.7250 -17.6995 -17.6995 -17.6511 -17.6511 -17.6176 -17.6176 -17.6082 -17.6082 -17.5939 -17.5939 -17.5853 -17.5853 -17.5743 -17.5743 -2.8690 -2.8690 -2.7748 -2.7748 -2.7280 -2.7280 -2.6475 -2.6475 -2.1061 -2.1061 -2.0669 -2.0669 -2.0380 -2.0380 -2.0024 -2.0024 -1.7750 -1.7750 -1.7487 -1.7487 -1.4621 -1.4621 -1.3725 -1.3725 -1.1637 -1.1637 -0.8734 -0.8734 -0.7561 -0.7561 -0.5778 -0.5778 -0.3469 -0.3469 -0.2895 -0.2895 -0.1798 -0.1798 -0.0718 -0.0718 0.0252 0.0252 0.0485 0.0485 0.1529 0.1529 0.2517 0.2517 0.3275 0.3275 0.3894 0.3894 0.4538 0.4538 0.5166 0.5166 0.8833 0.8833 0.9039 0.9039 1.0312 1.0312 1.1917 1.1917 1.2383 1.2383 1.3096 1.3096 1.4813 1.4813 1.5524 1.5524 1.6169 1.6169 1.7133 1.7133 1.8407 1.8407 1.8512 1.8512 1.9040 1.9040 2.0060 2.0060 2.0370 2.0370 2.1397 2.1397 2.1947 2.1947 2.3282 2.3282 4.3817 4.3817 4.4238 4.4238 4.4825 4.4825 4.4988 4.4988 4.5923 4.5923 4.6278 4.6278 5.8438 5.8438 6.0356 6.0356 6.1183 6.1183 6.1492 6.1492 9.3022 9.3022 9.7901 9.7901 12.3216 12.3216 12.8285 12.8285 13.4369 13.4369 13.5228 13.5228 13.8479 13.8479 14.6198 14.6198 15.8085 15.8085 16.0351 16.0351 16.5289 16.5289 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 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0.0000 k = 0.3333 0.5774-0.0000 ( 25374 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4480 -38.4480 -38.4480 -38.4480 -18.0903 -18.0903 -18.0893 -18.0893 -17.7894 -17.7894 -17.7680 -17.7680 -17.7643 -17.7643 -17.7179 -17.7179 -17.6468 -17.6468 -17.6285 -17.6285 -17.6272 -17.6272 -17.5770 -17.5770 -17.5751 -17.5751 -17.5748 -17.5748 -2.8357 -2.8357 -2.7878 -2.7878 -2.7057 -2.7057 -2.7011 -2.7011 -2.0824 -2.0824 -2.0574 -2.0574 -2.0333 -2.0333 -2.0139 -2.0139 -1.7879 -1.7879 -1.7239 -1.7239 -1.6360 -1.6360 -1.0419 -1.0419 -0.9073 -0.9073 -0.8933 -0.8933 -0.8867 -0.8867 -0.5675 -0.5675 -0.5480 -0.5480 -0.4349 -0.4349 -0.0915 -0.0915 -0.0897 -0.0897 0.0288 0.0288 0.0430 0.0430 0.0626 0.0626 0.1061 0.1061 0.1173 0.1173 0.4381 0.4381 0.5850 0.5850 0.5968 0.5968 0.8572 0.8572 1.0678 1.0678 1.1977 1.1977 1.1991 1.1991 1.2346 1.2346 1.3366 1.3366 1.4384 1.4384 1.4473 1.4473 1.7082 1.7082 1.7146 1.7146 1.7574 1.7574 1.7615 1.7615 1.8808 1.8808 2.1067 2.1067 2.1159 2.1159 2.1490 2.1490 2.1945 2.1945 2.2063 2.2063 4.3520 4.3520 4.4482 4.4482 4.4857 4.4857 4.5146 4.5146 4.5910 4.5910 4.6160 4.6160 5.8980 5.8980 6.0452 6.0452 6.0874 6.0874 6.0922 6.0922 9.5665 9.5665 9.7919 9.7919 12.4206 12.4206 12.5459 12.5459 13.2531 13.2531 13.4403 13.4403 13.5024 13.5024 15.6175 15.6175 15.6779 15.6779 15.6874 15.6874 16.4085 16.4085 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 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-17.7841 -17.7706 -17.7706 -17.7675 -17.7675 -17.7305 -17.7305 -17.6349 -17.6349 -17.6194 -17.6194 -17.6193 -17.6193 -17.5825 -17.5825 -17.5805 -17.5805 -17.5803 -17.5803 -2.8508 -2.8508 -2.8386 -2.8386 -2.6831 -2.6831 -2.6333 -2.6333 -2.0779 -2.0779 -2.0739 -2.0739 -2.0232 -2.0232 -1.9841 -1.9841 -1.7764 -1.7764 -1.7458 -1.7458 -1.5087 -1.5087 -1.3469 -1.3469 -1.1111 -1.1111 -1.1054 -1.1054 -0.7262 -0.7262 -0.4189 -0.4189 -0.2706 -0.2706 -0.2115 -0.2115 -0.1054 -0.1054 -0.1006 -0.1006 0.0329 0.0329 0.0446 0.0446 0.1272 0.1272 0.1356 0.1356 0.1871 0.1871 0.3663 0.3663 0.4427 0.4427 0.4657 0.4657 0.9717 0.9717 1.0496 1.0496 1.0839 1.0839 1.0863 1.0863 1.1379 1.1379 1.3057 1.3057 1.4212 1.4212 1.4268 1.4268 1.7152 1.7152 1.7173 1.7174 1.8692 1.8692 1.8870 1.8870 1.9010 1.9010 2.0031 2.0031 2.0040 2.0040 2.1595 2.1595 2.2904 2.2904 2.2930 2.2930 4.3698 4.3698 4.4355 4.4355 4.4761 4.4761 4.4986 4.4986 4.6013 4.6013 4.6268 4.6268 5.8316 5.8316 6.0838 6.0838 6.0892 6.0892 6.1226 6.1226 9.3931 9.3931 9.9668 9.9668 12.5404 12.5404 12.6574 12.6574 13.0814 13.0814 13.2480 13.2480 13.6721 13.6721 14.8006 14.8006 15.8934 15.8934 15.8942 15.8942 17.2687 17.2688 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 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 0.0000 0.0000 k =-0.1667-0.2887 0.1781 ( 25445 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4481 -38.4481 -38.4481 -38.4481 -18.2077 -18.2077 -18.1644 -18.1644 -17.7231 -17.7231 -17.7192 -17.7192 -17.6964 -17.6964 -17.6946 -17.6946 -17.6550 -17.6550 -17.6278 -17.6278 -17.6019 -17.6019 -17.5848 -17.5848 -17.5808 -17.5808 -17.5786 -17.5786 -2.8009 -2.8009 -2.7808 -2.7808 -2.7480 -2.7480 -2.7176 -2.7176 -2.1185 -2.1185 -2.0883 -2.0883 -2.0443 -2.0443 -2.0253 -2.0253 -1.8121 -1.8121 -1.7723 -1.7723 -1.3680 -1.3680 -1.3540 -1.3540 -1.0124 -1.0124 -0.9964 -0.9964 -0.8581 -0.8581 -0.5320 -0.5320 -0.3845 -0.3845 -0.3324 -0.3324 -0.1440 -0.1440 -0.1141 -0.1141 0.0350 0.0350 0.1037 0.1037 0.1497 0.1497 0.2028 0.2028 0.2330 0.2330 0.4178 0.4178 0.4378 0.4378 0.6298 0.6298 0.8915 0.8915 0.9056 0.9056 1.1164 1.1164 1.1918 1.1918 1.3333 1.3333 1.3747 1.3747 1.4281 1.4281 1.5904 1.5904 1.6963 1.6963 1.7257 1.7257 1.7796 1.7796 1.8502 1.8502 1.9347 1.9347 1.9808 1.9808 2.0164 2.0164 2.1353 2.1353 2.1676 2.1676 2.2240 2.2240 4.4038 4.4038 4.4554 4.4554 4.4841 4.4841 4.5005 4.5005 4.5907 4.5907 4.6089 4.6089 5.9774 5.9774 6.0414 6.0414 6.0563 6.0563 6.2071 6.2071 8.9573 8.9573 9.2395 9.2395 12.7924 12.7924 13.1186 13.1186 13.4171 13.4171 13.8996 13.8996 14.0735 14.0735 14.3934 14.3934 16.1861 16.1861 16.4912 16.4912 16.6491 16.6491 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 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 0.0000 0.0000 k =-0.1667-0.4811 0.1781 ( 25376 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4480 -38.4480 -38.4480 -38.4480 -18.1261 -18.1261 -18.1081 -18.1081 -17.7850 -17.7850 -17.7736 -17.7736 -17.7173 -17.7173 -17.7145 -17.7145 -17.6350 -17.6350 -17.6169 -17.6169 -17.6023 -17.6023 -17.5958 -17.5958 -17.5875 -17.5875 -17.5829 -17.5829 -2.8491 -2.8491 -2.8038 -2.8038 -2.7174 -2.7174 -2.6501 -2.6501 -2.1001 -2.1001 -2.0705 -2.0705 -2.0380 -2.0380 -2.0098 -2.0098 -1.7827 -1.7827 -1.7444 -1.7444 -1.5395 -1.5395 -1.2970 -1.2970 -1.0500 -1.0500 -0.8868 -0.8868 -0.7648 -0.7648 -0.6085 -0.6085 -0.5164 -0.5164 -0.3609 -0.3609 -0.0924 -0.0924 -0.0030 -0.0030 0.0705 0.0705 0.1338 0.1338 0.1873 0.1873 0.2196 0.2196 0.2748 0.2748 0.3561 0.3561 0.4447 0.4447 0.5837 0.5837 0.8340 0.8340 0.9150 0.9150 1.0771 1.0771 1.1238 1.1238 1.1957 1.1957 1.3077 1.3077 1.4686 1.4686 1.4971 1.4971 1.5817 1.5817 1.7481 1.7481 1.8123 1.8123 1.9221 1.9221 1.9456 1.9456 1.9923 1.9923 2.0699 2.0699 2.1510 2.1510 2.2425 2.2425 2.2794 2.2794 4.3526 4.3526 4.4352 4.4352 4.4835 4.4835 4.5017 4.5017 4.6031 4.6031 4.6198 4.6198 5.9180 5.9180 5.9888 5.9888 6.0726 6.0726 6.1632 6.1632 9.4881 9.4881 9.5735 9.5735 12.4435 12.4435 12.7065 12.7065 13.4746 13.4746 13.5961 13.5961 13.8971 13.8971 14.4002 14.4002 16.0033 16.0033 16.2990 16.2990 16.3933 16.3934 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 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 0.0000 0.0000 k =-0.3333-0.5774 0.1781 ( 25383 PWs) bands (ev): -87.4275 -87.4275 -87.4275 -87.4275 -53.0909 -53.0909 -53.0909 -53.0909 -51.3765 -51.3765 -51.3765 -51.3765 -51.3265 -51.3265 -51.3265 -51.3265 -38.4480 -38.4480 -38.4480 -38.4480 -18.0898 -18.0898 -18.0888 -18.0888 -17.7723 -17.7723 -17.7693 -17.7693 -17.7686 -17.7686 -17.7545 -17.7545 -17.6140 -17.6140 -17.6124 -17.6124 -17.6094 -17.6094 -17.5976 -17.5976 -17.5861 -17.5861 -17.5860 -17.5860 -2.8708 -2.8708 -2.8452 -2.8452 -2.6563 -2.6563 -2.6307 -2.6307 -2.0797 -2.0797 -2.0627 -2.0627 -2.0222 -2.0222 -1.9928 -1.9928 -1.7875 -1.7875 -1.7435 -1.7435 -1.5852 -1.5852 -1.2662 -1.2662 -1.0289 -1.0289 -1.0230 -1.0230 -0.5736 -0.5736 -0.5427 -0.5427 -0.5294 -0.5294 -0.5114 -0.5114 -0.1384 -0.1384 -0.1247 -0.1247 0.1096 0.1096 0.1432 0.1432 0.1806 0.1806 0.2484 0.2484 0.2922 0.2922 0.3336 0.3336 0.6429 0.6429 0.6500 0.6500 0.8093 0.8093 0.9029 0.9029 0.9227 0.9227 1.1058 1.1058 1.1546 1.1546 1.3885 1.3885 1.3899 1.3899 1.4094 1.4094 1.6253 1.6253 1.6258 1.6258 1.9249 1.9249 1.9318 1.9318 2.0065 2.0065 2.0361 2.0361 2.0418 2.0418 2.0429 2.0429 2.3209 2.3209 2.3219 2.3219 4.3340 4.3340 4.4532 4.4532 4.4801 4.4801 4.4971 4.4971 4.6029 4.6029 4.6244 4.6244 5.9034 5.9034 6.0458 6.0458 6.0844 6.0844 6.0892 6.0892 9.4943 9.4943 9.8395 9.8395 12.5935 12.5935 12.7302 12.7302 13.0060 13.0060 13.1356 13.1356 13.9100 13.9100 14.5359 14.5359 16.1212 16.1212 16.1457 16.1457 16.9283 16.9283 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 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 0.0000 0.0000 the Fermi energy is 5.0205 ev ! total energy = -1378.05311285 Ry Harris-Foulkes estimate = -1378.05311285 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -870.31928496 Ry hartree contribution = 515.56015444 Ry xc contribution = -226.37285006 Ry ewald contribution = -796.92113227 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LiCdCoF6.save init_run : 7.24s CPU 7.42s WALL ( 1 calls) electrons : 211.55s CPU 217.19s WALL ( 1 calls) Called by init_run: wfcinit : 6.07s CPU 6.15s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 184.44s CPU 188.76s WALL ( 10 calls) sum_band : 25.54s CPU 26.23s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.18s CPU 0.18s WALL ( 11 calls) newd : 1.22s CPU 1.85s WALL ( 11 calls) mix_rho : 0.12s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.44s WALL ( 357 calls) cegterg : 178.56s CPU 182.59s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.86s WALL ( 170 calls) addusdens : 0.77s CPU 1.22s WALL ( 10 calls) Called by *egterg: h_psi : 115.10s CPU 116.72s WALL ( 746 calls) s_psi : 7.97s CPU 7.96s WALL ( 746 calls) g_psi : 0.26s CPU 0.22s WALL ( 559 calls) cdiaghg : 34.97s CPU 35.11s WALL ( 729 calls) cegterg:over : 10.18s CPU 10.18s WALL ( 559 calls) cegterg:upda : 7.70s CPU 7.74s WALL ( 559 calls) cegterg:last : 3.18s CPU 3.15s WALL ( 170 calls) cdiaghg:chol : 1.79s CPU 1.80s WALL ( 729 calls) cdiaghg:inve : 1.42s CPU 1.44s WALL ( 729 calls) cdiaghg:para : 2.83s CPU 2.83s WALL ( 1458 calls) Called by h_psi: h_psi:vloc : 97.09s CPU 98.54s WALL ( 746 calls) h_psi:vnl : 17.50s CPU 17.64s WALL ( 746 calls) add_vuspsi : 8.28s CPU 8.47s WALL ( 746 calls) General routines calbec : 12.58s CPU 12.54s WALL ( 916 calls) fft : 0.45s CPU 0.48s WALL ( 325 calls) ffts : 0.07s CPU 0.05s WALL ( 84 calls) fftw : 107.66s CPU 109.46s WALL ( 381760 calls) interpolate : 0.17s CPU 0.17s WALL ( 84 calls) Parallel routines fft_scatter : 54.28s CPU 54.73s WALL ( 382169 calls) PWSCF : 3m52.38s CPU 4m 4.15s WALL This run was terminated on: 6: 1:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=