Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 40 11 1929 1860 265 Max 42 41 12 1934 1879 271 Sum 3001 2917 805 139089 134625 19249 bravais-lattice index = 14 lattice parameter (alat) = 11.5366 a.u. unit-cell volume = 1392.7849 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 11.536588 celldm(2)= 1.000000 celldm(3)= 1.047421 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 1.047421 ) 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 0.954726 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Mn 15.00 54.93800 Mn( 1.00) Fe 8.00 55.84500 Fe( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E 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 = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2386815), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4773630), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2386815), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4773630), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2386815), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4773630), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2386815), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4773630), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2386815), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4773630), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2386815), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2386815), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2386815), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2386815), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 139089 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 134625 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 474, 110) NL pseudopotentials 0.98 Mb ( 237, 270) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1934) G-vector shells 0.01 Mb ( 958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 474, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.91 Mb ( 270, 2, 110) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 91.99813, renormalised to 92.00000 Starting wfc are 154 randomized atomic wfcs total cpu time spent up to now is 14.0 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 24.5 secs total energy = -663.39170299 Ry Harris-Foulkes estimate = -668.75240758 Ry estimated scf accuracy < 6.66223698 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-03, avg # of iterations = 3.2 total cpu time spent up to now is 37.6 secs total energy = -660.94320609 Ry Harris-Foulkes estimate = -680.94884991 Ry estimated scf accuracy < 74.86254500 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-03, avg # of iterations = 3.3 total cpu time spent up to now is 49.7 secs total energy = -665.37171577 Ry Harris-Foulkes estimate = -668.31116509 Ry estimated scf accuracy < 19.44455326 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-03, avg # of iterations = 2.6 total cpu time spent up to now is 58.1 secs total energy = -666.87428080 Ry Harris-Foulkes estimate = -668.40641071 Ry estimated scf accuracy < 21.42146602 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.5 secs total energy = -667.51982014 Ry Harris-Foulkes estimate = -667.61113819 Ry estimated scf accuracy < 0.37588985 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 2.2 total cpu time spent up to now is 75.1 secs total energy = -667.53904049 Ry Harris-Foulkes estimate = -667.56135872 Ry estimated scf accuracy < 0.11044796 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.9 total cpu time spent up to now is 83.5 secs total energy = -667.53412742 Ry Harris-Foulkes estimate = -667.55765826 Ry estimated scf accuracy < 0.10483386 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.9 secs total energy = -667.54481161 Ry Harris-Foulkes estimate = -667.54608224 Ry estimated scf accuracy < 0.00603468 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-06, avg # of iterations = 6.2 total cpu time spent up to now is 106.5 secs total energy = -667.54549164 Ry Harris-Foulkes estimate = -667.54718384 Ry estimated scf accuracy < 0.00564326 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 2.0 total cpu time spent up to now is 115.7 secs total energy = -667.54627160 Ry Harris-Foulkes estimate = -667.54673122 Ry estimated scf accuracy < 0.00142484 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.1 total cpu time spent up to now is 124.7 secs total energy = -667.54645227 Ry Harris-Foulkes estimate = -667.54646147 Ry estimated scf accuracy < 0.00002368 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 4.0 total cpu time spent up to now is 138.8 secs total energy = -667.54645979 Ry Harris-Foulkes estimate = -667.54647966 Ry estimated scf accuracy < 0.00008757 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.9 total cpu time spent up to now is 149.2 secs total energy = -667.54646510 Ry Harris-Foulkes estimate = -667.54646660 Ry estimated scf accuracy < 0.00000630 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 158.1 secs total energy = -667.54646511 Ry Harris-Foulkes estimate = -667.54646578 Ry estimated scf accuracy < 0.00000463 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-09, avg # of iterations = 1.9 total cpu time spent up to now is 166.4 secs total energy = -667.54646547 Ry Harris-Foulkes estimate = -667.54646547 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 4.0 total cpu time spent up to now is 180.7 secs total energy = -667.54646550 Ry Harris-Foulkes estimate = -667.54646551 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 2.0 total cpu time spent up to now is 189.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16871 PWs) bands (ev): -74.0621 -74.0621 -74.0618 -74.0618 -43.8341 -43.8341 -43.8305 -43.8305 -42.6360 -42.6360 -42.6292 -42.6292 -42.6261 -42.6261 -42.6248 -42.6248 -14.5717 -14.5717 -14.3504 -14.3504 -14.2204 -14.2204 -14.2199 -14.2199 -14.2197 -14.2197 -14.2195 -14.2195 -4.7865 -4.7865 -3.0698 -3.0698 -3.0627 -3.0627 -2.7219 -2.7219 -2.7108 -2.7108 -2.6897 -2.6897 -2.4868 -2.4868 -1.2969 -1.2969 -1.1811 -1.1811 -1.1797 -1.1797 -1.1716 -1.1716 -0.8044 -0.8044 -0.8029 -0.8029 -0.7690 -0.7690 -0.7648 -0.7648 -0.5355 -0.5355 -0.2903 -0.2903 -0.0646 -0.0646 -0.0531 -0.0531 0.3542 0.3542 0.3594 0.3594 0.6727 0.6727 0.6858 0.6858 1.0722 1.0722 2.8352 2.8352 2.8595 2.8595 3.1426 3.1426 4.3349 4.3349 4.3691 4.3691 4.3751 4.3751 4.4054 4.4054 4.4408 4.4408 4.4440 4.4440 5.0713 5.0713 5.1091 5.1091 5.5705 5.5705 5.5843 5.5843 7.1544 7.1544 7.1658 7.1658 7.2204 7.2204 8.3671 8.3671 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 0.9996 0.9996 0.9942 0.9942 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 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 0.2387 ( 16870 PWs) bands (ev): -74.0634 -74.0634 -74.0604 -74.0604 -43.8340 -43.8340 -43.8305 -43.8305 -42.6359 -42.6359 -42.6292 -42.6292 -42.6260 -42.6260 -42.6249 -42.6249 -14.5425 -14.5425 -14.3821 -14.3821 -14.2230 -14.2230 -14.2222 -14.2222 -14.2171 -14.2171 -14.2168 -14.2168 -4.6438 -4.6438 -3.2981 -3.2981 -3.1826 -3.1826 -3.1713 -3.1713 -2.5846 -2.5846 -2.5795 -2.5795 -1.9852 -1.9852 -1.2907 -1.2907 -1.2427 -1.2427 -1.2364 -1.2364 -1.0256 -1.0256 -0.8772 -0.8772 -0.8710 -0.8710 -0.6884 -0.6884 -0.6876 -0.6876 -0.6757 -0.6757 -0.3369 -0.3369 -0.0290 -0.0290 -0.0201 -0.0201 0.4477 0.4477 0.4555 0.4555 0.6186 0.6186 0.6320 0.6320 1.0058 1.0058 2.8734 2.8734 2.9004 2.9004 3.2288 3.2288 4.2844 4.2844 4.3301 4.3301 4.3702 4.3702 4.3957 4.3957 4.4249 4.4249 4.4635 4.4635 4.9940 4.9940 5.0274 5.0274 5.5174 5.5174 5.5341 5.5341 7.0411 7.0411 7.0640 7.0640 7.5077 7.5077 8.4300 8.4300 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 0.9998 0.9998 0.9982 0.9982 0.9700 0.9700 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4774 ( 16882 PWs) bands (ev): -74.0624 -74.0624 -74.0620 -74.0620 -43.8341 -43.8341 -43.8305 -43.8305 -42.6360 -42.6360 -42.6292 -42.6292 -42.6261 -42.6261 -42.6249 -42.6249 -14.4885 -14.4885 -14.4384 -14.4384 -14.2242 -14.2242 -14.2233 -14.2233 -14.2159 -14.2159 -14.2156 -14.2156 -4.4141 -4.4141 -3.7297 -3.7297 -3.2584 -3.2584 -3.2451 -3.2451 -2.4829 -2.4829 -2.4815 -2.4815 -1.7155 -1.7155 -1.2910 -1.2910 -1.2854 -1.2854 -1.2736 -1.2736 -0.9537 -0.9537 -0.9451 -0.9451 -0.8739 -0.8739 -0.8341 -0.8341 -0.6119 -0.6119 -0.6103 -0.6103 -0.3964 -0.3964 0.0195 0.0195 0.0275 0.0275 0.5290 0.5290 0.5378 0.5378 0.5529 0.5529 0.5672 0.5672 0.9322 0.9322 2.9210 2.9210 2.9515 2.9515 3.3269 3.3269 4.2056 4.2056 4.3255 4.3255 4.3462 4.3462 4.3677 4.3677 4.4169 4.4169 4.4651 4.4651 4.9253 4.9253 4.9568 4.9568 5.4491 5.4491 5.4696 5.4696 6.9509 6.9509 6.9838 6.9838 8.0472 8.0472 8.3985 8.3985 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 0.9990 0.9990 0.9662 0.9662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 16807 PWs) bands (ev): -74.0608 -74.0608 -74.0595 -74.0595 -43.8337 -43.8337 -43.8308 -43.8308 -42.6354 -42.6354 -42.6299 -42.6299 -42.6257 -42.6257 -42.6248 -42.6248 -14.5375 -14.5375 -14.3343 -14.3343 -14.2568 -14.2568 -14.2404 -14.2404 -14.2206 -14.2206 -14.2157 -14.2157 -4.7212 -4.7212 -3.2260 -3.2260 -3.0894 -3.0894 -3.0803 -3.0803 -2.6780 -2.6780 -2.4489 -2.4489 -2.2393 -2.2393 -1.4801 -1.4801 -1.2635 -1.2635 -1.1388 -1.1388 -0.9728 -0.9728 -0.9127 -0.9127 -0.8040 -0.8040 -0.7408 -0.7408 -0.5934 -0.5934 -0.3100 -0.3100 -0.2726 -0.2726 -0.1532 -0.1532 -0.0805 -0.0805 0.2261 0.2261 0.3323 0.3323 0.5635 0.5635 0.6192 0.6192 1.1513 1.1513 2.8865 2.8865 2.9476 2.9476 3.1435 3.1435 4.2316 4.2316 4.3162 4.3162 4.3452 4.3452 4.4325 4.4325 4.5035 4.5035 4.5206 4.5206 5.0207 5.0207 5.1068 5.1068 5.5319 5.5319 5.5739 5.5739 7.0033 7.0033 7.1414 7.1414 7.5233 7.5233 8.3921 8.3921 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 0.9968 0.9968 0.6301 0.6301 0.3254 0.3254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2387 ( 16833 PWs) bands (ev): -74.0625 -74.0625 -74.0593 -74.0593 -43.8337 -43.8337 -43.8308 -43.8308 -42.6354 -42.6354 -42.6299 -42.6299 -42.6257 -42.6257 -42.6249 -42.6249 -14.5103 -14.5103 -14.3639 -14.3639 -14.2500 -14.2500 -14.2371 -14.2371 -14.2284 -14.2284 -14.2171 -14.2171 -4.6226 -4.6226 -3.4839 -3.4839 -3.2574 -3.2574 -2.9899 -2.9899 -2.5641 -2.5641 -2.5451 -2.5451 -1.9260 -1.9260 -1.4154 -1.4154 -1.3012 -1.3012 -1.1493 -1.1493 -1.0780 -1.0780 -0.8638 -0.8638 -0.8495 -0.8495 -0.7133 -0.7133 -0.5996 -0.5996 -0.4419 -0.4419 -0.2926 -0.2926 -0.1134 -0.1134 0.0110 0.0110 0.2759 0.2759 0.4069 0.4069 0.4765 0.4765 0.6496 0.6496 1.1186 1.1186 2.8107 2.8107 3.0071 3.0071 3.2448 3.2448 4.2265 4.2265 4.2896 4.2896 4.3396 4.3396 4.4264 4.4264 4.4758 4.4758 4.5001 4.5001 4.9738 4.9738 5.0820 5.0820 5.4511 5.4511 5.5564 5.5564 6.9862 6.9862 7.0632 7.0632 7.6724 7.6724 8.4258 8.4258 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 0.9980 0.9980 0.9286 0.9286 0.6860 0.6860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4774 ( 16838 PWs) bands (ev): -74.0624 -74.0624 -74.0596 -74.0596 -43.8337 -43.8337 -43.8308 -43.8308 -42.6354 -42.6354 -42.6299 -42.6299 -42.6257 -42.6257 -42.6249 -42.6249 -14.4600 -14.4600 -14.4161 -14.4161 -14.2419 -14.2419 -14.2366 -14.2366 -14.2291 -14.2291 -14.2247 -14.2247 -4.4890 -4.4890 -3.7022 -3.7022 -3.3472 -3.3472 -3.0743 -3.0743 -2.4846 -2.4846 -2.4560 -2.4560 -1.6322 -1.6322 -1.4636 -1.4636 -1.3770 -1.3770 -1.1687 -1.1687 -1.1033 -1.1033 -0.9476 -0.9476 -0.7042 -0.7042 -0.6757 -0.6757 -0.6191 -0.6191 -0.5773 -0.5773 -0.4054 -0.4054 0.0274 0.0274 0.0752 0.0752 0.2710 0.2710 0.4057 0.4057 0.5120 0.5120 0.6141 0.6141 1.0940 1.0940 2.8883 2.8883 2.9259 2.9259 3.3464 3.3464 4.2204 4.2204 4.2977 4.2977 4.3314 4.3314 4.3973 4.3973 4.4351 4.4351 4.4838 4.4838 4.9573 4.9573 5.0209 5.0209 5.4212 5.4212 5.5093 5.5093 6.9239 6.9239 6.9793 6.9793 8.0196 8.0196 8.4199 8.4199 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 0.9998 0.9998 0.9962 0.9962 0.8783 0.8783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 16786 PWs) bands (ev): -74.0601 -74.0601 -74.0590 -74.0590 -43.8330 -43.8330 -43.8314 -43.8314 -42.6342 -42.6342 -42.6313 -42.6313 -42.6254 -42.6254 -42.6248 -42.6248 -14.4489 -14.4489 -14.3441 -14.3441 -14.2893 -14.2893 -14.2580 -14.2580 -14.2437 -14.2437 -14.2267 -14.2267 -4.5820 -4.5820 -3.5527 -3.5527 -3.2056 -3.2056 -3.1136 -3.1136 -2.6143 -2.6143 -2.4261 -2.4261 -1.8474 -1.8474 -1.6045 -1.6045 -1.3906 -1.3906 -1.1403 -1.1403 -1.0072 -1.0072 -0.8194 -0.8194 -0.7240 -0.7240 -0.7169 -0.7169 -0.4579 -0.4579 -0.3291 -0.3291 -0.2096 -0.2096 -0.0980 -0.0980 -0.0403 -0.0403 0.1816 0.1816 0.2880 0.2880 0.3686 0.3686 0.5638 0.5638 1.2129 1.2129 2.9022 2.9022 3.0507 3.0507 3.1238 3.1238 4.2208 4.2208 4.2699 4.2699 4.2986 4.2986 4.4510 4.4510 4.5288 4.5288 4.5699 4.5699 4.9034 4.9034 5.1298 5.1298 5.4425 5.4425 5.5503 5.5503 6.9018 6.9018 7.1176 7.1176 7.9088 7.9088 8.3242 8.3242 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 0.9877 0.9877 0.2101 0.2101 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2387 ( 16819 PWs) bands (ev): -74.0612 -74.0612 -74.0600 -74.0600 -43.8330 -43.8330 -43.8315 -43.8315 -42.6342 -42.6342 -42.6314 -42.6314 -42.6254 -42.6254 -42.6249 -42.6249 -14.4274 -14.4274 -14.3433 -14.3433 -14.2974 -14.2974 -14.2609 -14.2609 -14.2533 -14.2533 -14.2294 -14.2294 -4.5843 -4.5843 -3.5999 -3.5999 -3.3886 -3.3886 -2.9035 -2.9035 -2.4975 -2.4975 -2.4629 -2.4629 -1.8326 -1.8326 -1.4567 -1.4567 -1.4089 -1.4089 -1.2310 -1.2310 -1.1131 -1.1131 -0.9026 -0.9026 -0.7289 -0.7289 -0.6396 -0.6396 -0.5686 -0.5686 -0.2643 -0.2643 -0.1970 -0.1970 -0.1301 -0.1301 -0.0003 -0.0003 0.1956 0.1956 0.3202 0.3202 0.4163 0.4163 0.5735 0.5735 1.1760 1.1760 2.8635 2.8635 2.9952 2.9952 3.2104 3.2104 4.2091 4.2091 4.2461 4.2461 4.3155 4.3155 4.4325 4.4325 4.5148 4.5148 4.5414 4.5414 4.9638 4.9638 5.1001 5.1001 5.4202 5.4202 5.5464 5.5464 6.9143 6.9143 7.0660 7.0660 8.0008 8.0008 8.2593 8.2593 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 0.9968 0.9968 0.4267 0.4267 0.0952 0.0952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4774 ( 16848 PWs) bands (ev): -74.0627 -74.0627 -74.0603 -74.0603 -43.8330 -43.8330 -43.8315 -43.8315 -42.6342 -42.6342 -42.6314 -42.6314 -42.6254 -42.6254 -42.6249 -42.6249 -14.3889 -14.3889 -14.3621 -14.3621 -14.2995 -14.2995 -14.2795 -14.2795 -14.2451 -14.2451 -14.2378 -14.2378 -4.5857 -4.5857 -3.6275 -3.6275 -3.5032 -3.5032 -2.7278 -2.7278 -2.4958 -2.4958 -2.4421 -2.4421 -1.7212 -1.7212 -1.4941 -1.4941 -1.4108 -1.4108 -1.2935 -1.2935 -1.1338 -1.1338 -0.9580 -0.9580 -0.7975 -0.7975 -0.6134 -0.6134 -0.4707 -0.4707 -0.4070 -0.4070 -0.2216 -0.2216 -0.0018 -0.0018 0.0867 0.0867 0.1707 0.1707 0.2694 0.2694 0.3667 0.3667 0.6534 0.6534 1.1698 1.1698 2.8350 2.8350 2.8970 2.8970 3.3587 3.3587 4.1680 4.1680 4.2535 4.2535 4.3414 4.3414 4.4050 4.4050 4.4556 4.4556 4.5309 4.5309 4.9950 4.9950 5.0616 5.0616 5.4117 5.4117 5.5756 5.5756 6.9016 6.9016 7.0218 7.0218 7.9246 7.9246 8.3753 8.3753 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 0.9996 0.9996 0.9829 0.9829 0.1851 0.1851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 16827 PWs) bands (ev): -74.0615 -74.0615 -74.0600 -74.0600 -43.8332 -43.8332 -43.8313 -43.8313 -42.6345 -42.6345 -42.6310 -42.6310 -42.6255 -42.6255 -42.6248 -42.6248 -14.4762 -14.4762 -14.3113 -14.3113 -14.2887 -14.2887 -14.2802 -14.2802 -14.2290 -14.2290 -14.2242 -14.2242 -4.6133 -4.6133 -3.4167 -3.4167 -3.3269 -3.3269 -3.0583 -3.0583 -2.6010 -2.6010 -2.4307 -2.4307 -1.9354 -1.9354 -1.5718 -1.5718 -1.3442 -1.3442 -1.1150 -1.1150 -1.0947 -1.0947 -0.8277 -0.8277 -0.7405 -0.7405 -0.6280 -0.6280 -0.5682 -0.5682 -0.3279 -0.3279 -0.1932 -0.1932 -0.0834 -0.0834 -0.0626 -0.0626 0.1451 0.1451 0.3183 0.3183 0.4633 0.4633 0.5447 0.5447 1.1942 1.1942 2.9338 2.9338 3.0143 3.0143 3.1026 3.1026 4.2127 4.2127 4.2422 4.2422 4.3706 4.3706 4.4279 4.4279 4.5226 4.5226 4.5506 4.5506 4.9465 4.9465 5.1013 5.1013 5.4047 5.4047 5.6043 5.6043 6.9375 6.9375 7.0676 7.0676 7.8461 7.8461 8.3871 8.3871 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 0.9977 0.9977 0.2950 0.2950 0.0505 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2387 ( 16820 PWs) bands (ev): -74.0616 -74.0616 -74.0596 -74.0596 -43.8332 -43.8332 -43.8313 -43.8313 -42.6345 -42.6345 -42.6310 -42.6310 -42.6255 -42.6255 -42.6248 -42.6248 -14.4529 -14.4529 -14.3344 -14.3344 -14.2811 -14.2811 -14.2694 -14.2694 -14.2378 -14.2378 -14.2355 -14.2355 -4.6159 -4.6159 -3.5500 -3.5500 -3.3489 -3.3489 -2.7824 -2.7824 -2.5825 -2.5825 -2.5164 -2.5164 -1.8599 -1.8599 -1.4954 -1.4954 -1.3397 -1.3397 -1.1687 -1.1687 -1.1417 -1.1417 -0.9348 -0.9348 -0.8766 -0.8766 -0.7000 -0.7000 -0.6134 -0.6134 -0.2940 -0.2940 -0.2807 -0.2807 -0.0447 -0.0447 0.0898 0.0898 0.1608 0.1608 0.3473 0.3473 0.5209 0.5209 0.6344 0.6344 1.1716 1.1716 2.8698 2.8698 3.0092 3.0092 3.2393 3.2393 4.2206 4.2206 4.2482 4.2482 4.3235 4.3235 4.4353 4.4353 4.4945 4.4945 4.5256 4.5256 4.9168 4.9168 5.1518 5.1518 5.4092 5.4092 5.5738 5.5738 6.9358 6.9358 7.0174 7.0174 7.8141 7.8141 8.3664 8.3664 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 0.9961 0.9961 0.7679 0.7679 0.2517 0.2517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4774 ( 16822 PWs) bands (ev): -74.0615 -74.0615 -74.0597 -74.0597 -43.8332 -43.8332 -43.8313 -43.8313 -42.6345 -42.6345 -42.6310 -42.6310 -42.6255 -42.6255 -42.6249 -42.6249 -14.4101 -14.4101 -14.3777 -14.3777 -14.2709 -14.2709 -14.2563 -14.2563 -14.2546 -14.2546 -14.2424 -14.2424 -4.5689 -4.5689 -3.6516 -3.6516 -3.4591 -3.4591 -2.8227 -2.8227 -2.4868 -2.4868 -2.4305 -2.4305 -1.6604 -1.6604 -1.5551 -1.5551 -1.3868 -1.3868 -1.2549 -1.2549 -1.1083 -1.1083 -0.9769 -0.9769 -0.7723 -0.7723 -0.6691 -0.6691 -0.4830 -0.4830 -0.4613 -0.4613 -0.2682 -0.2682 0.0371 0.0371 0.1162 0.1162 0.1384 0.1384 0.3254 0.3254 0.4915 0.4915 0.5633 0.5633 1.1492 1.1492 2.8514 2.8514 2.9029 2.9029 3.3534 3.3534 4.1999 4.1999 4.2531 4.2531 4.2922 4.2922 4.4366 4.4366 4.4703 4.4703 4.5120 4.5120 4.9198 4.9198 5.1508 5.1508 5.3697 5.3697 5.5931 5.5931 6.9102 6.9102 7.0012 7.0012 7.9661 7.9661 8.3996 8.3996 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 0.9957 0.9957 0.9514 0.9514 0.4759 0.4759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 16836 PWs) bands (ev): -74.0611 -74.0611 -74.0609 -74.0609 -43.8326 -43.8326 -43.8319 -43.8319 -42.6336 -42.6336 -42.6321 -42.6321 -42.6254 -42.6254 -42.6248 -42.6248 -14.3805 -14.3805 -14.3803 -14.3803 -14.3042 -14.3042 -14.2666 -14.2666 -14.2493 -14.2493 -14.2317 -14.2317 -4.5237 -4.5237 -3.5755 -3.5755 -3.3988 -3.3988 -3.0640 -3.0640 -2.5351 -2.5351 -2.4394 -2.4394 -1.6859 -1.6859 -1.6466 -1.6466 -1.4227 -1.4227 -1.1521 -1.1521 -1.0480 -1.0480 -0.9164 -0.9164 -0.7418 -0.7418 -0.6730 -0.6730 -0.5274 -0.5274 -0.3370 -0.3370 -0.1076 -0.1076 -0.0284 -0.0284 0.0394 0.0394 0.1666 0.1666 0.2636 0.2636 0.4256 0.4256 0.5237 0.5237 1.1943 1.1943 2.9367 2.9367 3.0054 3.0054 3.0830 3.0830 4.2190 4.2190 4.2411 4.2411 4.3788 4.3788 4.4584 4.4584 4.5145 4.5145 4.5357 4.5357 4.9005 4.9005 5.1332 5.1332 5.2829 5.2829 5.6345 5.6345 6.8983 6.8983 7.0092 7.0092 8.1691 8.1691 8.2629 8.2629 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 0.9999 0.9999 0.9792 0.9792 0.4308 0.4308 0.1376 0.1376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2387 ( 16824 PWs) bands (ev): -74.0612 -74.0612 -74.0602 -74.0602 -43.8326 -43.8326 -43.8319 -43.8319 -42.6336 -42.6336 -42.6321 -42.6321 -42.6254 -42.6254 -42.6248 -42.6248 -14.3669 -14.3669 -14.3621 -14.3621 -14.3009 -14.3009 -14.2749 -14.2749 -14.2640 -14.2640 -14.2448 -14.2448 -4.6112 -4.6112 -3.5423 -3.5423 -3.4323 -3.4323 -2.7039 -2.7039 -2.5344 -2.5344 -2.5057 -2.5057 -1.7752 -1.7752 -1.5510 -1.5510 -1.4438 -1.4438 -1.1927 -1.1927 -1.1402 -1.1402 -1.0420 -1.0420 -0.8196 -0.8196 -0.7787 -0.7787 -0.6844 -0.6844 -0.2623 -0.2623 -0.1058 -0.1058 0.0319 0.0319 0.1120 0.1120 0.1798 0.1798 0.2716 0.2716 0.5695 0.5695 0.6372 0.6372 1.1565 1.1565 2.9299 2.9299 2.9658 2.9658 3.2173 3.2173 4.1984 4.1984 4.2287 4.2287 4.3308 4.3308 4.4528 4.4528 4.5107 4.5107 4.5243 4.5243 4.9329 4.9329 5.1577 5.1577 5.3048 5.3048 5.6440 5.6440 6.9082 6.9082 6.9888 6.9888 8.0157 8.0157 8.1721 8.1721 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 0.9861 0.9861 0.5014 0.5014 0.2698 0.2698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4774 ( 16826 PWs) bands (ev): -74.0613 -74.0613 -74.0604 -74.0604 -43.8326 -43.8326 -43.8319 -43.8319 -42.6336 -42.6336 -42.6321 -42.6321 -42.6254 -42.6254 -42.6248 -42.6248 -14.3470 -14.3470 -14.3291 -14.3291 -14.3261 -14.3261 -14.2900 -14.2900 -14.2667 -14.2667 -14.2553 -14.2553 -4.6114 -4.6114 -3.5848 -3.5848 -3.5509 -3.5509 -2.6112 -2.6112 -2.4865 -2.4865 -2.4453 -2.4453 -1.7841 -1.7841 -1.5569 -1.5569 -1.4110 -1.4110 -1.2455 -1.2455 -1.1263 -1.1263 -1.0259 -1.0259 -0.8265 -0.8265 -0.7080 -0.7080 -0.4760 -0.4760 -0.3899 -0.3899 -0.0423 -0.0423 0.0238 0.0238 0.0968 0.0968 0.2381 0.2381 0.2572 0.2572 0.4031 0.4031 0.5838 0.5838 1.1193 1.1193 2.8410 2.8410 2.8878 2.8878 3.3440 3.3440 4.1688 4.1688 4.2076 4.2076 4.2745 4.2745 4.4597 4.4597 4.4972 4.4972 4.5324 4.5324 4.8710 4.8710 5.2153 5.2153 5.3579 5.3579 5.6522 5.6522 6.9331 6.9331 7.0171 7.0171 7.9671 7.9671 8.2921 8.2921 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 0.9771 0.9771 0.7294 0.7294 0.1687 0.1687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.2387 ( 16833 PWs) bands (ev): -74.0617 -74.0617 -74.0600 -74.0600 -43.8337 -43.8337 -43.8308 -43.8308 -42.6354 -42.6354 -42.6299 -42.6299 -42.6257 -42.6257 -42.6248 -42.6248 -14.5105 -14.5105 -14.3632 -14.3632 -14.2533 -14.2533 -14.2358 -14.2358 -14.2237 -14.2237 -14.2203 -14.2203 -4.6228 -4.6228 -3.4661 -3.4661 -3.2832 -3.2832 -2.9785 -2.9785 -2.6037 -2.6037 -2.5208 -2.5208 -1.8998 -1.8998 -1.4302 -1.4302 -1.3015 -1.3015 -1.1565 -1.1565 -1.0598 -1.0598 -0.9006 -0.9006 -0.7527 -0.7527 -0.7226 -0.7226 -0.6699 -0.6699 -0.4446 -0.4446 -0.3235 -0.3235 -0.0742 -0.0742 0.0395 0.0395 0.2602 0.2602 0.4077 0.4077 0.4774 0.4774 0.6253 0.6253 1.1307 1.1307 2.8133 2.8133 3.0122 3.0122 3.2434 3.2434 4.2283 4.2283 4.3222 4.3222 4.3561 4.3561 4.3922 4.3922 4.4557 4.4557 4.5023 4.5023 4.9437 4.9437 5.0975 5.0975 5.4451 5.4451 5.5821 5.5821 6.9433 6.9433 7.0872 7.0872 7.6714 7.6714 8.4486 8.4486 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 0.9998 0.9998 0.9828 0.9828 0.6499 0.6499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.2387 ( 16819 PWs) bands (ev): -74.0618 -74.0618 -74.0593 -74.0593 -43.8330 -43.8330 -43.8315 -43.8315 -42.6342 -42.6342 -42.6314 -42.6314 -42.6254 -42.6254 -42.6249 -42.6249 -14.4290 -14.4290 -14.3293 -14.3293 -14.3153 -14.3153 -14.2565 -14.2565 -14.2501 -14.2501 -14.2315 -14.2315 -4.5848 -4.5848 -3.5765 -3.5765 -3.4163 -3.4163 -2.8974 -2.8974 -2.5130 -2.5130 -2.4725 -2.4725 -1.7105 -1.7105 -1.6142 -1.6142 -1.3667 -1.3667 -1.1996 -1.1996 -1.0656 -1.0656 -0.9751 -0.9751 -0.7274 -0.7274 -0.6430 -0.6430 -0.5335 -0.5335 -0.3387 -0.3387 -0.2387 -0.2387 -0.0163 -0.0163 0.0619 0.0619 0.1570 0.1570 0.2578 0.2578 0.4434 0.4434 0.5474 0.5474 1.1905 1.1905 2.8501 2.8501 3.0268 3.0268 3.2038 3.2038 4.2212 4.2212 4.2668 4.2668 4.3136 4.3136 4.4226 4.4226 4.5006 4.5006 4.5300 4.5300 4.9322 4.9322 5.0861 5.0861 5.4403 5.4403 5.5802 5.5802 6.8811 6.8811 7.0719 7.0719 7.9416 7.9416 8.4076 8.4076 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 0.9985 0.9985 0.6779 0.6779 0.1954 0.1954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3464 0.2387 ( 16820 PWs) bands (ev): -74.0616 -74.0616 -74.0596 -74.0596 -43.8332 -43.8332 -43.8313 -43.8313 -42.6345 -42.6345 -42.6310 -42.6310 -42.6255 -42.6255 -42.6248 -42.6248 -14.4540 -14.4540 -14.3330 -14.3330 -14.2829 -14.2829 -14.2761 -14.2761 -14.2380 -14.2380 -14.2267 -14.2267 -4.5663 -4.5663 -3.5677 -3.5677 -3.4422 -3.4422 -2.9859 -2.9859 -2.4979 -2.4979 -2.4451 -2.4451 -1.7724 -1.7724 -1.5326 -1.5326 -1.3490 -1.3490 -1.2167 -1.2167 -1.1271 -1.1271 -0.8639 -0.8639 -0.6552 -0.6552 -0.5854 -0.5854 -0.4836 -0.4836 -0.3585 -0.3585 -0.2292 -0.2292 -0.0923 -0.0923 -0.0076 -0.0076 0.1953 0.1953 0.2924 0.2924 0.3487 0.3487 0.5304 0.5304 1.1629 1.1629 2.8042 2.8042 3.0291 3.0291 3.2038 3.2038 4.1907 4.1907 4.2438 4.2438 4.3548 4.3548 4.4370 4.4370 4.5026 4.5026 4.5229 4.5229 4.9406 4.9406 5.1014 5.1014 5.3682 5.3682 5.6291 5.6291 6.9030 6.9030 7.0925 7.0925 7.9559 7.9559 8.4167 8.4167 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 0.9956 0.9956 0.6454 0.6454 0.2897 0.2897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.2387 ( 16824 PWs) bands (ev): -74.0612 -74.0612 -74.0602 -74.0602 -43.8326 -43.8326 -43.8319 -43.8319 -42.6336 -42.6336 -42.6321 -42.6321 -42.6254 -42.6254 -42.6248 -42.6248 -14.3692 -14.3692 -14.3644 -14.3644 -14.3003 -14.3003 -14.2833 -14.2833 -14.2597 -14.2597 -14.2362 -14.2362 -4.5249 -4.5249 -3.6164 -3.6164 -3.5273 -3.5273 -3.0118 -3.0118 -2.4207 -2.4207 -2.4153 -2.4153 -1.6753 -1.6753 -1.5758 -1.5758 -1.3590 -1.3590 -1.3011 -1.3011 -1.0753 -1.0753 -0.9869 -0.9869 -0.5472 -0.5472 -0.4967 -0.4967 -0.4671 -0.4671 -0.3502 -0.3502 -0.1681 -0.1681 -0.1168 -0.1168 0.0824 0.0824 0.2203 0.2203 0.2645 0.2645 0.3337 0.3337 0.3826 0.3826 1.1410 1.1410 2.8652 2.8652 2.9739 2.9739 3.1299 3.1299 4.2001 4.2001 4.2284 4.2284 4.3329 4.3329 4.4608 4.4608 4.5121 4.5121 4.5323 4.5323 4.8535 4.8535 5.1882 5.1882 5.3364 5.3364 5.6445 5.6445 6.9175 6.9175 7.0354 7.0354 8.1874 8.1874 8.3561 8.3561 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 0.9751 0.9751 0.4744 0.4744 0.1700 0.1700 0.0000 0.0000 0.0000 0.0000 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 4.5107 ev ! total energy = -667.54646550 Ry Harris-Foulkes estimate = -667.54646550 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -453.96967757 Ry hartree contribution = 261.41486988 Ry xc contribution = -137.23215419 Ry ewald contribution = -337.75759617 Ry smearing contrib. (-TS) = -0.00190745 Ry convergence has been achieved in 17 iterations Writing output data file Mn2FexCNx6.save init_run : 4.19s CPU 4.34s WALL ( 1 calls) electrons : 173.74s CPU 175.64s WALL ( 1 calls) Called by init_run: wfcinit : 3.81s CPU 3.91s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 151.07s CPU 152.70s WALL ( 17 calls) sum_band : 21.36s CPU 21.60s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.08s CPU 0.08s WALL ( 18 calls) newd : 1.07s CPU 1.09s WALL ( 18 calls) mix_rho : 0.11s CPU 0.11s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.43s WALL ( 665 calls) cegterg : 146.71s CPU 148.16s WALL ( 323 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.92s WALL ( 323 calls) addusdens : 0.60s CPU 0.61s WALL ( 17 calls) Called by *egterg: h_psi : 96.19s CPU 97.59s WALL ( 1221 calls) s_psi : 4.66s CPU 4.78s WALL ( 1221 calls) g_psi : 0.25s CPU 0.17s WALL ( 879 calls) cdiaghg : 30.13s CPU 30.27s WALL ( 1202 calls) cegterg:over : 7.05s CPU 6.98s WALL ( 879 calls) cegterg:upda : 4.80s CPU 4.79s WALL ( 879 calls) cegterg:last : 1.97s CPU 1.98s WALL ( 323 calls) cdiaghg:chol : 1.20s CPU 1.29s WALL ( 1202 calls) cdiaghg:inve : 0.96s CPU 0.93s WALL ( 1202 calls) cdiaghg:para : 2.14s CPU 2.10s WALL ( 2404 calls) Called by h_psi: h_psi:vloc : 82.72s CPU 84.08s WALL ( 1221 calls) h_psi:vnl : 13.18s CPU 13.24s WALL ( 1221 calls) add_vuspsi : 6.24s CPU 6.30s WALL ( 1221 calls) General routines calbec : 9.60s CPU 9.60s WALL ( 1544 calls) fft : 0.22s CPU 0.21s WALL ( 542 calls) ffts : 0.04s CPU 0.05s WALL ( 140 calls) fftw : 95.49s CPU 97.25s WALL ( 443984 calls) interpolate : 0.10s CPU 0.11s WALL ( 140 calls) Parallel routines fft_scatter : 59.45s CPU 60.63s WALL ( 444666 calls) PWSCF : 3m 6.53s CPU 3m19.27s WALL This run was terminated on: 4:31: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=