Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:58:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 26 2785 2785 416 Max 96 96 27 2788 2788 419 Sum 3389 3389 949 100305 100305 15019 bravais-lattice index = 14 lattice parameter (alat) = 11.5218 a.u. unit-cell volume = 1036.8575 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.521848 celldm(2)= 1.000000 celldm(3)= 0.677880 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.677880 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.475188 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 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 Mn 15.00 54.93800 Mn( 1.00) Rb 9.00 85.46780 Rb( 1.00) F 7.00 18.99840 F( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2458647), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4917294), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7375941), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2458647), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4917294), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7375941), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2458647), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4917294), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7375941), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2458647), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4917294), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7375941), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2458647), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4917294), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7375941), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2458647), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4917294), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7375941), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 100305 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 726, 82) NL pseudopotentials 0.95 Mb ( 363, 172) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2788) G-vector shells 0.01 Mb ( 1364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.63 Mb ( 726, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.43 Mb ( 172, 2, 82) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 67.95378, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 60.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 14.8 secs total energy = -566.53585319 Ry Harris-Foulkes estimate = -567.81194635 Ry estimated scf accuracy < 1.63865033 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 3.3 total cpu time spent up to now is 25.3 secs total energy = -564.28571792 Ry Harris-Foulkes estimate = -569.56766428 Ry estimated scf accuracy < 21.22936850 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 3.0 total cpu time spent up to now is 35.2 secs total energy = -567.30855439 Ry Harris-Foulkes estimate = -567.60333714 Ry estimated scf accuracy < 1.26702909 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 2.0 total cpu time spent up to now is 42.7 secs total energy = -567.41798730 Ry Harris-Foulkes estimate = -567.45450781 Ry estimated scf accuracy < 0.27751701 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 1.8 total cpu time spent up to now is 50.1 secs total energy = -567.39909541 Ry Harris-Foulkes estimate = -567.43838024 Ry estimated scf accuracy < 0.17719761 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 2.4 total cpu time spent up to now is 57.8 secs total energy = -567.41280794 Ry Harris-Foulkes estimate = -567.41709808 Ry estimated scf accuracy < 0.03382416 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.97E-05, avg # of iterations = 3.3 total cpu time spent up to now is 65.8 secs total energy = -567.41427690 Ry Harris-Foulkes estimate = -567.41470354 Ry estimated scf accuracy < 0.00163605 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 7.8 total cpu time spent up to now is 76.9 secs total energy = -567.41446131 Ry Harris-Foulkes estimate = -567.41450455 Ry estimated scf accuracy < 0.00025019 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 2.5 total cpu time spent up to now is 84.9 secs total energy = -567.41447438 Ry Harris-Foulkes estimate = -567.41448254 Ry estimated scf accuracy < 0.00005755 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-08, avg # of iterations = 1.5 total cpu time spent up to now is 92.2 secs total energy = -567.41447800 Ry Harris-Foulkes estimate = -567.41447824 Ry estimated scf accuracy < 0.00000109 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 101.9 secs total energy = -567.41447828 Ry Harris-Foulkes estimate = -567.41447830 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 1.9 total cpu time spent up to now is 109.4 secs total energy = -567.41447829 Ry Harris-Foulkes estimate = -567.41447829 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 2.0 total cpu time spent up to now is 117.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12547 PWs) bands (ev): -74.8208 -74.8208 -44.6191 -44.6191 -43.5143 -43.5143 -43.2570 -43.2570 -21.7050 -21.7050 -21.6458 -21.6458 -19.3636 -19.3636 -18.8142 -18.8142 -18.5795 -18.5795 -18.5701 -18.5701 -18.5624 -18.5624 -6.3842 -6.3842 -6.3442 -6.3442 -5.6124 -5.6124 -5.5179 -5.5179 -5.4451 -5.4451 -5.3611 -5.3611 -1.7764 -1.7764 -1.7151 -1.7151 -1.4701 -1.4701 -1.4325 -1.4325 -0.8514 -0.8514 -0.8270 -0.8270 -0.3879 -0.3879 -0.3839 -0.3839 -0.0268 -0.0268 -0.0231 -0.0231 0.3748 0.3748 0.4319 0.4319 0.5486 0.5486 0.5815 0.5815 0.9341 0.9341 4.3754 4.3754 4.4122 4.4122 4.5440 4.5440 4.8834 4.8834 6.9862 6.9862 7.3476 7.3476 10.1236 10.1236 10.6301 10.6301 10.7538 10.7538 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 0.9973 0.9973 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 0.2459 ( 12530 PWs) bands (ev): -74.8201 -74.8201 -44.6192 -44.6192 -43.5143 -43.5143 -43.2578 -43.2578 -21.6930 -21.6930 -21.6410 -21.6410 -19.3243 -19.3243 -18.8418 -18.8418 -18.5781 -18.5781 -18.5673 -18.5673 -18.5596 -18.5596 -6.4275 -6.4275 -6.3407 -6.3407 -5.6476 -5.6476 -5.4974 -5.4974 -5.4767 -5.4767 -5.4593 -5.4593 -2.0190 -2.0190 -1.6709 -1.6709 -1.4662 -1.4662 -1.3011 -1.3011 -0.9278 -0.9278 -0.9093 -0.9093 -0.5212 -0.5212 -0.5067 -0.5067 0.1816 0.1816 0.1960 0.1960 0.2082 0.2082 0.3250 0.3250 0.5097 0.5097 0.5512 0.5512 0.9387 0.9387 4.4502 4.4502 4.4805 4.4805 4.5721 4.5721 5.3558 5.3558 6.9921 6.9921 7.6628 7.6628 10.4004 10.4004 10.8311 10.8311 10.9439 10.9439 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 0.9794 0.9794 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 0.4917 ( 12554 PWs) bands (ev): -74.8209 -74.8209 -44.6196 -44.6196 -43.5142 -43.5142 -43.2595 -43.2595 -21.6688 -21.6688 -21.6313 -21.6313 -19.2306 -19.2306 -18.9121 -18.9121 -18.5754 -18.5754 -18.5616 -18.5616 -18.5538 -18.5538 -6.5188 -6.5188 -6.3366 -6.3366 -5.7173 -5.7173 -5.6812 -5.6812 -5.4832 -5.4832 -5.4531 -5.4531 -2.4235 -2.4235 -1.6445 -1.6445 -1.4614 -1.4614 -1.0721 -1.0721 -1.0375 -1.0375 -1.0291 -1.0291 -0.6656 -0.6656 -0.6465 -0.6465 -0.2042 -0.2042 0.2269 0.2269 0.4417 0.4417 0.4762 0.4762 0.4956 0.4956 0.5208 0.5208 0.9480 0.9480 4.5776 4.5776 4.5947 4.5947 4.6541 4.6541 6.1826 6.1826 7.0018 7.0018 8.3569 8.3569 10.7369 10.7369 11.2595 11.2595 11.3800 11.3800 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 0.9696 0.9696 0.9006 0.9006 0.1031 0.1031 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 0.0000-0.7376 ( 12510 PWs) bands (ev): -74.8191 -74.8191 -44.6197 -44.6197 -43.5141 -43.5141 -43.2603 -43.2603 -21.6566 -21.6566 -21.6264 -21.6264 -19.1645 -19.1645 -18.9664 -18.9664 -18.5740 -18.5740 -18.5588 -18.5588 -18.5509 -18.5509 -6.5669 -6.5669 -6.3361 -6.3361 -5.7711 -5.7711 -5.7518 -5.7518 -5.4928 -5.4928 -5.4306 -5.4306 -2.6129 -2.6129 -1.6342 -1.6342 -1.4574 -1.4574 -1.0954 -1.0954 -1.0768 -1.0768 -0.9463 -0.9463 -0.7241 -0.7241 -0.7065 -0.7065 -0.3633 -0.3633 0.1796 0.1796 0.4169 0.4169 0.4579 0.4579 0.6138 0.6138 0.6299 0.6299 0.9528 0.9528 4.6127 4.6127 4.6762 4.6762 4.7290 4.7290 6.5755 6.5755 7.0164 7.0164 8.7473 8.7473 11.0591 11.0591 11.0724 11.0724 11.3118 11.3124 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 0.7069 0.7069 0.0221 0.0221 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 12537 PWs) bands (ev): -74.8204 -74.8204 -44.6190 -44.6190 -43.5143 -43.5143 -43.2570 -43.2570 -21.6950 -21.6950 -21.6530 -21.6530 -19.3730 -19.3730 -18.8141 -18.8141 -18.5888 -18.5888 -18.5637 -18.5637 -18.5549 -18.5549 -6.3736 -6.3736 -6.3432 -6.3432 -5.5918 -5.5918 -5.5219 -5.5219 -5.4311 -5.4311 -5.3718 -5.3718 -1.7399 -1.7399 -1.7188 -1.7188 -1.5031 -1.5031 -1.3356 -1.3356 -0.9329 -0.9329 -0.7928 -0.7928 -0.3695 -0.3695 -0.3225 -0.3225 -0.0639 -0.0639 -0.0139 -0.0139 0.3473 0.3473 0.3534 0.3534 0.4166 0.4166 0.5687 0.5687 0.9070 0.9070 4.3764 4.3764 4.4150 4.4150 4.5761 4.5761 4.9042 4.9042 6.9451 6.9451 7.7500 7.7500 10.2081 10.2081 10.7821 10.7821 10.8656 10.8656 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 0.9725 0.9725 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 0.2500 0.2459 ( 12513 PWs) bands (ev): -74.8195 -74.8195 -44.6192 -44.6192 -43.5142 -43.5142 -43.2578 -43.2578 -21.6842 -21.6842 -21.6472 -21.6472 -19.3323 -19.3323 -18.8394 -18.8394 -18.5871 -18.5871 -18.5641 -18.5641 -18.5530 -18.5530 -6.4101 -6.4101 -6.3469 -6.3469 -5.6219 -5.6219 -5.5198 -5.5198 -5.4655 -5.4655 -5.4425 -5.4425 -2.0149 -2.0149 -1.6341 -1.6341 -1.5048 -1.5048 -1.2647 -1.2647 -1.0202 -1.0202 -0.8820 -0.8820 -0.5041 -0.5041 -0.4905 -0.4905 0.1586 0.1586 0.1898 0.1898 0.2201 0.2201 0.3232 0.3232 0.4121 0.4121 0.5393 0.5393 0.9040 0.9040 4.4470 4.4470 4.4824 4.4824 4.5992 4.5992 5.3784 5.3784 6.9522 6.9522 8.0222 8.0222 10.4551 10.4551 11.0423 11.0423 11.0529 11.0529 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 0.8669 0.8669 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 0.2500 0.4917 ( 12564 PWs) bands (ev): -74.8214 -74.8214 -44.6196 -44.6196 -43.5142 -43.5142 -43.2595 -43.2595 -21.6624 -21.6624 -21.6358 -21.6358 -19.2353 -19.2353 -18.9053 -18.9053 -18.5838 -18.5838 -18.5652 -18.5652 -18.5484 -18.5484 -6.4867 -6.4867 -6.3560 -6.3560 -5.6854 -5.6854 -5.6284 -5.6284 -5.5170 -5.5170 -5.4638 -5.4638 -2.4190 -2.4190 -1.6023 -1.6023 -1.5107 -1.5107 -1.2270 -1.2270 -1.0837 -1.0837 -1.0405 -1.0405 -0.6503 -0.6503 -0.5854 -0.5854 -0.1250 -0.1250 0.2585 0.2585 0.3892 0.3892 0.4735 0.4735 0.4971 0.4971 0.5231 0.5231 0.8965 0.8965 4.5830 4.5830 4.5888 4.5888 4.6526 4.6526 6.2086 6.2086 6.9495 6.9495 8.6565 8.6565 10.9142 10.9142 11.1464 11.1464 11.4501 11.4501 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 0.9555 0.9555 0.9331 0.9331 0.1136 0.1136 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 0.2500-0.7376 ( 12560 PWs) bands (ev): -74.8212 -74.8212 -44.6197 -44.6197 -43.5142 -43.5142 -43.2603 -43.2603 -21.6514 -21.6514 -21.6300 -21.6300 -19.1679 -19.1679 -18.9571 -18.9571 -18.5822 -18.5822 -18.5659 -18.5659 -18.5460 -18.5460 -6.5266 -6.5266 -6.3617 -6.3617 -5.7257 -5.7257 -5.6926 -5.6926 -5.5259 -5.5259 -5.4632 -5.4632 -2.6094 -2.6094 -1.5922 -1.5922 -1.5127 -1.5127 -1.2829 -1.2829 -1.1130 -1.1130 -1.0274 -1.0274 -0.7066 -0.7066 -0.6102 -0.6102 -0.2363 -0.2363 0.2280 0.2280 0.4088 0.4088 0.4567 0.4567 0.5989 0.5989 0.6165 0.6165 0.8905 0.8905 4.6167 4.6167 4.6604 4.6604 4.7159 4.7159 6.5948 6.5948 6.9524 6.9524 9.0697 9.0697 10.7682 10.7682 11.3642 11.3642 11.6253 11.6256 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 0.6417 0.6417 0.0674 0.0674 0.0012 0.0012 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 = 0.0000-0.5000 0.0000 ( 12532 PWs) bands (ev): -74.8202 -74.8202 -44.6190 -44.6190 -43.5143 -43.5143 -43.2570 -43.2570 -21.6756 -21.6756 -21.6694 -21.6694 -19.3824 -19.3824 -18.8139 -18.8139 -18.5943 -18.5943 -18.5592 -18.5592 -18.5494 -18.5494 -6.3644 -6.3644 -6.3413 -6.3413 -5.5687 -5.5687 -5.5289 -5.5289 -5.4069 -5.4069 -5.3913 -5.3913 -1.7633 -1.7633 -1.6576 -1.6576 -1.5338 -1.5338 -1.1925 -1.1925 -1.0472 -1.0472 -0.7525 -0.7525 -0.3512 -0.3512 -0.2549 -0.2549 -0.1048 -0.1048 -0.0011 -0.0011 0.1434 0.1434 0.3279 0.3279 0.3662 0.3662 0.5715 0.5715 0.8781 0.8781 4.3744 4.3744 4.4218 4.4218 4.6050 4.6050 4.9218 4.9218 6.9035 6.9035 8.4390 8.4390 9.5863 9.5863 11.0220 11.0220 11.1463 11.1463 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 0.8098 0.8098 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 = 0.0000-0.5000 0.2459 ( 12514 PWs) bands (ev): -74.8195 -74.8195 -44.6192 -44.6192 -43.5142 -43.5142 -43.2578 -43.2578 -21.6672 -21.6672 -21.6618 -21.6618 -19.3402 -19.3402 -18.8369 -18.8369 -18.5926 -18.5926 -18.5630 -18.5630 -18.5478 -18.5478 -6.3871 -6.3871 -6.3591 -6.3591 -5.5821 -5.5821 -5.5538 -5.5538 -5.4585 -5.4585 -5.4227 -5.4227 -2.0174 -2.0174 -1.5863 -1.5863 -1.5390 -1.5390 -1.1755 -1.1755 -1.1602 -1.1602 -0.8563 -0.8563 -0.5030 -0.5030 -0.4772 -0.4772 0.1440 0.1440 0.1919 0.1919 0.2465 0.2465 0.2866 0.2866 0.3128 0.3128 0.5425 0.5425 0.8675 0.8675 4.4441 4.4441 4.4844 4.4844 4.6222 4.6222 5.3962 5.3962 6.9073 6.9073 8.6222 8.6222 9.8634 9.8634 11.3769 11.3769 11.4499 11.4499 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 0.5445 0.5445 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 = 0.0000-0.5000 0.4917 ( 12532 PWs) bands (ev): -74.8202 -74.8202 -44.6195 -44.6195 -43.5142 -43.5142 -43.2595 -43.2595 -21.6501 -21.6501 -21.6463 -21.6463 -19.2400 -19.2400 -18.8983 -18.8983 -18.5892 -18.5892 -18.5718 -18.5718 -18.5433 -18.5433 -6.4327 -6.4327 -6.3977 -6.3977 -5.6149 -5.6149 -5.5992 -5.5992 -5.5424 -5.5424 -5.4957 -5.4957 -2.4160 -2.4160 -1.5532 -1.5532 -1.5514 -1.5514 -1.3638 -1.3638 -1.1250 -1.1250 -1.0531 -1.0531 -0.6710 -0.6710 -0.5114 -0.5114 -0.0442 -0.0442 0.2865 0.2865 0.3171 0.3171 0.4832 0.4832 0.5017 0.5017 0.5275 0.5275 0.8389 0.8389 4.5814 4.5814 4.6005 4.6005 4.6628 4.6628 6.2342 6.2342 6.9020 6.9020 9.1200 9.1200 10.5930 10.5930 11.2032 11.2032 11.7565 11.7566 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 0.9599 0.9599 0.8551 0.8551 0.0572 0.0572 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 = 0.0000-0.5000-0.7376 ( 12556 PWs) bands (ev): -74.8212 -74.8212 -44.6197 -44.6197 -43.5142 -43.5142 -43.2603 -43.2603 -21.6415 -21.6415 -21.6385 -21.6385 -19.1714 -19.1714 -18.9473 -18.9473 -18.5875 -18.5875 -18.5765 -18.5765 -18.5409 -18.5409 -6.4555 -6.4555 -6.4186 -6.4186 -5.6436 -5.6436 -5.5991 -5.5991 -5.5953 -5.5953 -5.5281 -5.5281 -2.6063 -2.6063 -1.5584 -1.5584 -1.5444 -1.5444 -1.4466 -1.4466 -1.1382 -1.1382 -1.0827 -1.0827 -0.7298 -0.7298 -0.5090 -0.5090 -0.1429 -0.1429 0.2781 0.2781 0.4001 0.4001 0.4629 0.4629 0.5817 0.5817 0.6011 0.6011 0.8210 0.8210 4.6280 4.6280 4.6522 4.6522 4.7114 4.7114 6.6197 6.6197 6.8964 6.8964 9.5781 9.5781 10.6173 10.6173 11.2971 11.2971 11.8041 11.8041 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 0.4386 0.4386 0.1167 0.1167 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 12533 PWs) bands (ev): -74.8201 -74.8201 -44.6190 -44.6190 -43.5143 -43.5143 -43.2570 -43.2570 -21.6873 -21.6873 -21.6576 -21.6576 -19.3827 -19.3827 -18.8140 -18.8140 -18.5971 -18.5971 -18.5568 -18.5568 -18.5488 -18.5488 -6.3715 -6.3715 -6.3358 -6.3358 -5.5817 -5.5817 -5.5154 -5.5154 -5.4184 -5.4184 -5.3770 -5.3770 -1.7659 -1.7659 -1.6614 -1.6614 -1.5431 -1.5431 -1.2458 -1.2458 -0.8966 -0.8966 -0.8689 -0.8689 -0.3103 -0.3103 -0.3015 -0.3015 -0.0526 -0.0526 -0.0458 -0.0458 0.3240 0.3240 0.3303 0.3303 0.3851 0.3851 0.4070 0.4070 0.8805 0.8805 4.3780 4.3780 4.4174 4.4174 4.6146 4.6146 4.9195 4.9195 6.8550 6.8550 8.1455 8.1455 10.3892 10.3892 10.6833 10.6833 10.8067 10.8067 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 0.6767 0.6767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2459 ( 12532 PWs) bands (ev): -74.8202 -74.8202 -44.6192 -44.6192 -43.5143 -43.5143 -43.2578 -43.2578 -21.6774 -21.6774 -21.6513 -21.6513 -19.3404 -19.3404 -18.8370 -18.8370 -18.5955 -18.5955 -18.5579 -18.5579 -18.5499 -18.5499 -6.3982 -6.3982 -6.3487 -6.3487 -5.6030 -5.6030 -5.5212 -5.5212 -5.4588 -5.4588 -5.4340 -5.4340 -2.0128 -2.0128 -1.5976 -1.5976 -1.5493 -1.5493 -1.2328 -1.2328 -1.0044 -1.0044 -0.9539 -0.9539 -0.4855 -0.4855 -0.4663 -0.4663 0.1393 0.1393 0.2014 0.2014 0.2158 0.2158 0.3216 0.3216 0.3948 0.3948 0.4411 0.4411 0.8682 0.8682 4.4435 4.4435 4.4793 4.4793 4.6242 4.6242 5.3939 5.3939 6.8603 6.8603 8.3878 8.3878 10.6524 10.6524 10.9007 10.9007 11.0240 11.0240 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 0.5091 0.5091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4917 ( 12536 PWs) bands (ev): -74.8203 -74.8203 -44.6195 -44.6195 -43.5142 -43.5142 -43.2595 -43.2595 -21.6575 -21.6575 -21.6387 -21.6387 -19.2400 -19.2400 -18.8987 -18.8987 -18.5922 -18.5922 -18.5599 -18.5599 -18.5519 -18.5519 -6.4623 -6.4623 -6.3698 -6.3698 -5.6664 -5.6664 -5.5748 -5.5748 -5.5477 -5.5477 -5.4578 -5.4578 -2.4146 -2.4146 -1.5744 -1.5744 -1.5526 -1.5526 -1.2567 -1.2567 -1.2233 -1.2233 -1.0702 -1.0702 -0.5854 -0.5854 -0.5663 -0.5663 -0.0637 -0.0637 0.2883 0.2883 0.3901 0.3901 0.4257 0.4257 0.4990 0.4990 0.5240 0.5240 0.8439 0.8439 4.5824 4.5824 4.5978 4.5978 4.6621 4.6621 6.2284 6.2284 6.8718 6.8718 8.9698 8.9698 11.0696 11.0696 11.1616 11.1617 11.3587 11.3587 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 0.9573 0.9573 0.8781 0.8781 0.0599 0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7376 ( 12538 PWs) bands (ev): -74.8204 -74.8204 -44.6197 -44.6197 -43.5142 -43.5142 -43.2603 -43.2603 -21.6475 -21.6475 -21.6324 -21.6324 -19.1714 -19.1714 -18.9479 -18.9479 -18.5906 -18.5906 -18.5610 -18.5610 -18.5528 -18.5528 -6.4970 -6.4970 -6.3807 -6.3807 -5.7120 -5.7120 -5.6158 -5.6158 -5.5702 -5.5702 -5.4546 -5.4546 -2.6058 -2.6058 -1.5749 -1.5749 -1.5473 -1.5473 -1.3294 -1.3294 -1.2887 -1.2887 -1.1031 -1.1031 -0.6089 -0.6089 -0.5938 -0.5938 -0.1196 -0.1196 0.2733 0.2733 0.4127 0.4127 0.4501 0.4501 0.5856 0.5856 0.6038 0.6038 0.8295 0.8295 4.6294 4.6294 4.6559 4.6559 4.7153 4.7153 6.6161 6.6161 6.8726 6.8726 9.3876 9.3876 10.6855 10.6855 11.5709 11.5709 11.5921 11.5921 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 0.4146 0.4146 0.0913 0.0913 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 12510 PWs) bands (ev): -74.8192 -74.8192 -44.6190 -44.6190 -43.5143 -43.5143 -43.2570 -43.2570 -21.6725 -21.6725 -21.6694 -21.6694 -19.3923 -19.3923 -18.8138 -18.8138 -18.6031 -18.6031 -18.5515 -18.5515 -18.5436 -18.5436 -6.3714 -6.3714 -6.3268 -6.3268 -5.5753 -5.5753 -5.5051 -5.5051 -5.3995 -5.3995 -5.3873 -5.3873 -1.7906 -1.7906 -1.6003 -1.6003 -1.5790 -1.5790 -1.1092 -1.1092 -0.9981 -0.9981 -0.8358 -0.8358 -0.2876 -0.2876 -0.2370 -0.2370 -0.0844 -0.0844 -0.0324 -0.0324 0.1543 0.1543 0.3033 0.3033 0.3282 0.3282 0.3913 0.3913 0.8525 0.8525 4.3814 4.3814 4.4233 4.4233 4.6470 4.6470 4.9370 4.9370 6.7872 6.7872 8.8221 8.8221 9.7157 9.7157 10.7028 10.7028 11.1104 11.1104 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 0.1627 0.1627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2459 ( 12510 PWs) bands (ev): -74.8193 -74.8193 -44.6192 -44.6192 -43.5142 -43.5142 -43.2578 -43.2578 -21.6644 -21.6644 -21.6617 -21.6617 -19.3484 -19.3484 -18.8346 -18.8346 -18.6013 -18.6013 -18.5553 -18.5553 -18.5458 -18.5458 -6.3868 -6.3868 -6.3503 -6.3503 -5.5828 -5.5828 -5.5283 -5.5283 -5.4477 -5.4477 -5.4240 -5.4240 -2.0160 -2.0160 -1.5900 -1.5900 -1.5481 -1.5481 -1.1490 -1.1490 -1.1248 -1.1248 -0.9372 -0.9372 -0.4741 -0.4741 -0.4508 -0.4508 0.1542 0.1542 0.1681 0.1681 0.2382 0.2382 0.2952 0.2952 0.3118 0.3118 0.4250 0.4250 0.8305 0.8305 4.4429 4.4429 4.4825 4.4825 4.6536 4.6536 5.4109 5.4109 6.7903 6.7903 8.9990 8.9990 9.9912 9.9912 10.9214 10.9214 11.4103 11.4103 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 0.1067 0.1067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4917 ( 12542 PWs) bands (ev): -74.8207 -74.8207 -44.6195 -44.6195 -43.5142 -43.5142 -43.2595 -43.2595 -21.6481 -21.6481 -21.6462 -21.6462 -19.2448 -19.2448 -18.8918 -18.8918 -18.5979 -18.5979 -18.5638 -18.5638 -18.5492 -18.5492 -6.4227 -6.4227 -6.3993 -6.3993 -5.6218 -5.6218 -5.5986 -5.5986 -5.5025 -5.5025 -5.4735 -5.4735 -2.4114 -2.4114 -1.6110 -1.6110 -1.5167 -1.5167 -1.3704 -1.3704 -1.2646 -1.2646 -1.1034 -1.1034 -0.5890 -0.5890 -0.4989 -0.4989 0.0051 0.0051 0.3138 0.3138 0.3365 0.3365 0.4286 0.4286 0.5011 0.5011 0.5266 0.5266 0.7847 0.7847 4.5739 4.5739 4.5991 4.5991 4.6723 4.6723 6.2455 6.2455 6.7926 6.7926 9.4693 9.4693 10.6342 10.6342 11.0875 11.0875 11.5920 11.5921 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 0.9765 0.9765 0.8676 0.8676 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7376 ( 12524 PWs) bands (ev): -74.8200 -74.8200 -44.6197 -44.6197 -43.5142 -43.5142 -43.2603 -43.2603 -21.6399 -21.6399 -21.6384 -21.6384 -19.1749 -19.1749 -18.9382 -18.9382 -18.5963 -18.5963 -18.5682 -18.5682 -18.5506 -18.5506 -6.4434 -6.4434 -6.4242 -6.4242 -5.6543 -5.6543 -5.6409 -5.6409 -5.5157 -5.5157 -5.4841 -5.4841 -2.6030 -2.6030 -1.6186 -1.6186 -1.5091 -1.5091 -1.4780 -1.4780 -1.3347 -1.3347 -1.1635 -1.1635 -0.6163 -0.6163 -0.4971 -0.4971 -0.0303 -0.0303 0.3207 0.3207 0.4126 0.4126 0.4555 0.4555 0.5695 0.5695 0.5891 0.5891 0.7601 0.7601 4.6368 4.6368 4.6519 4.6519 4.7143 4.7143 6.6349 6.6349 6.7974 6.7974 9.9248 9.9248 10.6206 10.6206 11.0612 11.0612 11.5977 11.5977 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 0.2903 0.2903 0.1192 0.1192 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 12520 PWs) bands (ev): -74.8196 -74.8196 -44.6190 -44.6190 -43.5143 -43.5143 -43.2570 -43.2570 -21.6693 -21.6693 -21.6693 -21.6693 -19.4022 -19.4022 -18.8137 -18.8137 -18.6097 -18.6097 -18.5459 -18.5459 -18.5380 -18.5380 -6.3766 -6.3766 -6.3143 -6.3143 -5.5797 -5.5797 -5.4834 -5.4834 -5.3929 -5.3929 -5.3815 -5.3815 -1.8165 -1.8165 -1.6188 -1.6188 -1.5423 -1.5423 -0.9632 -0.9632 -0.9628 -0.9628 -0.9497 -0.9497 -0.2204 -0.2204 -0.2151 -0.2151 -0.0656 -0.0656 -0.0596 -0.0596 0.1481 0.1481 0.1903 0.1903 0.2776 0.2776 0.2960 0.2960 0.8253 0.8253 4.3848 4.3848 4.4253 4.4253 4.6854 4.6854 4.9459 4.9459 6.6784 6.6784 9.6243 9.6243 9.8122 9.8122 9.8222 9.8222 11.1300 11.1321 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 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2459 ( 12524 PWs) bands (ev): -74.8199 -74.8199 -44.6192 -44.6192 -43.5142 -43.5142 -43.2579 -43.2579 -21.6616 -21.6616 -21.6616 -21.6616 -19.3566 -19.3566 -18.8323 -18.8323 -18.6076 -18.6076 -18.5509 -18.5509 -18.5430 -18.5430 -6.3890 -6.3890 -6.3396 -6.3396 -5.5834 -5.5834 -5.5032 -5.5032 -5.4324 -5.4324 -5.4283 -5.4283 -2.0189 -2.0189 -1.6315 -1.6315 -1.5042 -1.5042 -1.1096 -1.1096 -1.0928 -1.0928 -1.0270 -1.0270 -0.4434 -0.4434 -0.4386 -0.4386 0.1609 0.1609 0.1838 0.1838 0.1954 0.1954 0.2974 0.2974 0.2997 0.2997 0.3276 0.3276 0.7911 0.7911 4.4389 4.4389 4.4771 4.4771 4.6831 4.6831 5.4191 5.4191 6.6893 6.6893 9.7496 9.7496 10.0727 10.0727 10.0830 10.0830 11.5339 11.5340 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 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4917 ( 12508 PWs) bands (ev): -74.8194 -74.8194 -44.6195 -44.6195 -43.5141 -43.5141 -43.2595 -43.2595 -21.6462 -21.6462 -21.6462 -21.6462 -19.2496 -19.2496 -18.8849 -18.8849 -18.6035 -18.6035 -18.5610 -18.5610 -18.5531 -18.5531 -6.4194 -6.4194 -6.3946 -6.3946 -5.6330 -5.6330 -5.5889 -5.5889 -5.4737 -5.4737 -5.4426 -5.4426 -2.4078 -2.4078 -1.6570 -1.6570 -1.4765 -1.4765 -1.3937 -1.3937 -1.3749 -1.3749 -1.1611 -1.1611 -0.5101 -0.5101 -0.5001 -0.5001 0.0660 0.0660 0.3445 0.3445 0.3445 0.3445 0.3726 0.3726 0.5027 0.5027 0.5270 0.5270 0.7227 0.7227 4.5730 4.5730 4.6032 4.6032 4.6925 4.6925 6.2560 6.2560 6.6996 6.6996 10.1143 10.1143 10.6023 10.6023 10.6131 10.6131 11.6160 11.6164 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 0.9781 0.9781 0.8292 0.8292 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7376 ( 12552 PWs) bands (ev): -74.8209 -74.8209 -44.6197 -44.6197 -43.5142 -43.5142 -43.2603 -43.2603 -21.6384 -21.6384 -21.6384 -21.6384 -19.1784 -19.1784 -18.9286 -18.9286 -18.6014 -18.6014 -18.5661 -18.5661 -18.5583 -18.5583 -6.4376 -6.4376 -6.4239 -6.4239 -5.6704 -5.6704 -5.6412 -5.6412 -5.4784 -5.4784 -5.4303 -5.4303 -2.6001 -2.6001 -1.6702 -1.6702 -1.5232 -1.5232 -1.5020 -1.5020 -1.4661 -1.4661 -1.2294 -1.2294 -0.5115 -0.5115 -0.5005 -0.5005 0.0572 0.0572 0.3663 0.3663 0.4255 0.4255 0.4582 0.4582 0.5537 0.5537 0.5750 0.5750 0.6885 0.6885 4.6373 4.6373 4.6414 4.6414 4.7089 4.7089 6.6483 6.6483 6.6964 6.6964 10.6168 10.6168 10.7983 10.7983 10.8817 10.8817 10.8931 10.8931 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 0.2837 0.2837 0.2260 0.2260 0.0021 0.0021 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 4.6247 ev ! total energy = -567.41447829 Ry Harris-Foulkes estimate = -567.41447829 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -478.54561554 Ry hartree contribution = 267.71355367 Ry xc contribution = -109.52220148 Ry ewald contribution = -247.05897794 Ry smearing contrib. (-TS) = -0.00123700 Ry convergence has been achieved in 13 iterations Writing output data file Rb2MnF5.save init_run : 3.26s CPU 3.49s WALL ( 1 calls) electrons : 111.05s CPU 112.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.88s CPU 2.94s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 93.86s CPU 95.02s WALL ( 13 calls) sum_band : 16.15s CPU 16.38s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.08s WALL ( 14 calls) newd : 0.90s CPU 0.91s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.42s WALL ( 648 calls) cegterg : 89.26s CPU 90.06s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.93s WALL ( 312 calls) addusdens : 0.57s CPU 0.60s WALL ( 13 calls) Called by *egterg: h_psi : 64.75s CPU 65.44s WALL ( 1273 calls) s_psi : 2.84s CPU 2.81s WALL ( 1273 calls) g_psi : 0.15s CPU 0.16s WALL ( 937 calls) cdiaghg : 11.74s CPU 11.95s WALL ( 1249 calls) cegterg:over : 3.67s CPU 3.66s WALL ( 937 calls) cegterg:upda : 3.20s CPU 3.13s WALL ( 937 calls) cegterg:last : 1.26s CPU 1.26s WALL ( 312 calls) cdiaghg:chol : 0.71s CPU 0.70s WALL ( 1249 calls) cdiaghg:inve : 0.43s CPU 0.47s WALL ( 1249 calls) cdiaghg:para : 0.80s CPU 0.83s WALL ( 2498 calls) Called by h_psi: h_psi:vloc : 57.96s CPU 58.50s WALL ( 1273 calls) h_psi:vnl : 6.62s CPU 6.75s WALL ( 1273 calls) add_vuspsi : 3.35s CPU 3.40s WALL ( 1273 calls) General routines calbec : 4.59s CPU 4.66s WALL ( 1585 calls) fft : 0.10s CPU 0.11s WALL ( 262 calls) fftw : 66.21s CPU 66.83s WALL ( 294484 calls) Parallel routines fft_scatter : 20.46s CPU 20.36s WALL ( 294746 calls) PWSCF : 1m59.22s CPU 2m 3.57s WALL This run was terminated on: 18: 0:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=