Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:35:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 104 29 3160 3160 470 Max 106 106 31 3161 3161 473 Sum 3761 3761 1049 113773 113773 16977 bravais-lattice index = 14 lattice parameter (alat) = 12.1320 a.u. unit-cell volume = 1176.2625 (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)= 12.132041 celldm(2)= 1.000000 celldm(3)= 0.658723 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 0.658723 ) 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 1.518089 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 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 0.2530149), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5060298), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7590447), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2530149), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5060298), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7590447), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2530149), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5060298), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7590447), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2530149), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5060298), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7590447), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2530149), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5060298), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7590447), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2530149), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5060298), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7590447), 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: 113773 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 804, 82) NL pseudopotentials 1.40 Mb ( 402, 228) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3161) G-vector shells 0.01 Mb ( 1486) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.02 Mb ( 804, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.57 Mb ( 228, 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 67.92310, renormalised to 68.00000 Starting wfc are 80 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.1 secs per-process dynamical memory: 103.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 15.2 secs total energy = -526.98585727 Ry Harris-Foulkes estimate = -528.38430791 Ry estimated scf accuracy < 1.78332349 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 3.3 total cpu time spent up to now is 27.7 secs total energy = -524.65419684 Ry Harris-Foulkes estimate = -530.11764139 Ry estimated scf accuracy < 21.61607380 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 3.2 total cpu time spent up to now is 39.0 secs total energy = -527.57075760 Ry Harris-Foulkes estimate = -528.14663423 Ry estimated scf accuracy < 3.02874047 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 2.2 total cpu time spent up to now is 48.0 secs total energy = -527.89999669 Ry Harris-Foulkes estimate = -527.93999001 Ry estimated scf accuracy < 0.24837912 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 2.8 total cpu time spent up to now is 57.1 secs total energy = -527.89614463 Ry Harris-Foulkes estimate = -527.92647939 Ry estimated scf accuracy < 0.19041450 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 65.5 secs total energy = -527.89899592 Ry Harris-Foulkes estimate = -527.90517201 Ry estimated scf accuracy < 0.02544877 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 4.2 total cpu time spent up to now is 76.7 secs total energy = -527.90090297 Ry Harris-Foulkes estimate = -527.90237994 Ry estimated scf accuracy < 0.00345368 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-06, avg # of iterations = 4.7 total cpu time spent up to now is 88.4 secs total energy = -527.90163297 Ry Harris-Foulkes estimate = -527.90180699 Ry estimated scf accuracy < 0.00134326 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 1.1 total cpu time spent up to now is 96.9 secs total energy = -527.90170544 Ry Harris-Foulkes estimate = -527.90171748 Ry estimated scf accuracy < 0.00005021 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 106.8 secs total energy = -527.90171210 Ry Harris-Foulkes estimate = -527.90171364 Ry estimated scf accuracy < 0.00000596 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-09, avg # of iterations = 3.0 total cpu time spent up to now is 117.7 secs total energy = -527.90171269 Ry Harris-Foulkes estimate = -527.90171340 Ry estimated scf accuracy < 0.00000245 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 126.5 secs total energy = -527.90171285 Ry Harris-Foulkes estimate = -527.90171295 Ry estimated scf accuracy < 0.00000045 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 2.2 total cpu time spent up to now is 135.6 secs total energy = -527.90171290 Ry Harris-Foulkes estimate = -527.90171290 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 3.6 total cpu time spent up to now is 148.2 secs total energy = -527.90171290 Ry Harris-Foulkes estimate = -527.90171290 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 1.0 total cpu time spent up to now is 156.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14267 PWs) bands (ev): -74.4344 -74.4344 -44.2293 -44.2293 -43.1298 -43.1298 -42.8509 -42.8509 -18.7506 -18.7506 -18.2993 -18.2993 -18.1571 -18.1571 -18.1437 -18.1437 -18.1363 -18.1363 -14.7418 -14.7418 -14.7165 -14.7165 -3.5840 -3.5840 -3.5439 -3.5439 -2.3940 -2.3940 -2.3183 -2.3183 -2.2223 -2.2223 -1.8226 -1.8226 -1.3134 -1.3134 -1.0936 -1.0936 -0.8932 -0.8932 -0.8311 -0.8311 -0.1710 -0.1710 -0.0780 -0.0780 0.0351 0.0351 0.0387 0.0387 0.6419 0.6419 0.6505 0.6505 0.7741 0.7741 1.0110 1.0110 1.1597 1.1597 1.1794 1.1794 1.2807 1.2807 4.7719 4.7719 4.8096 4.8096 4.9343 4.9343 5.1804 5.1804 7.2684 7.2684 7.6374 7.6374 9.4731 9.4731 9.8586 9.8586 10.2105 10.2105 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 0.9940 0.9940 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 0.2530 ( 14211 PWs) bands (ev): -74.4325 -74.4325 -44.2293 -44.2293 -43.1298 -43.1298 -42.8514 -42.8514 -18.7094 -18.7094 -18.3145 -18.3145 -18.1560 -18.1560 -18.1415 -18.1415 -18.1341 -18.1341 -14.7237 -14.7237 -14.7181 -14.7181 -3.6843 -3.6843 -3.5380 -3.5380 -2.5134 -2.5134 -2.3104 -2.3104 -2.2351 -2.2351 -2.2127 -2.2127 -1.4034 -1.4034 -1.0903 -1.0903 -0.9395 -0.9395 -0.5140 -0.5140 -0.1991 -0.1991 -0.1160 -0.1160 0.0446 0.0446 0.1025 0.1025 0.7217 0.7217 0.7383 0.7383 0.7608 0.7608 0.7956 0.7956 1.0419 1.0419 1.0814 1.0814 1.2850 1.2850 4.8518 4.8518 4.8827 4.8827 4.9732 4.9732 5.6225 5.6225 7.2824 7.2824 7.8557 7.8557 10.0343 10.0343 10.0977 10.0977 10.3424 10.3424 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 0.9999 0.9999 0.9047 0.9047 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 0.5060 ( 14235 PWs) bands (ev): -74.4334 -74.4334 -44.2296 -44.2296 -43.1298 -43.1298 -42.8525 -42.8525 -18.6069 -18.6069 -18.3646 -18.3646 -18.1539 -18.1539 -18.1371 -18.1371 -18.1296 -18.1296 -14.7211 -14.7211 -14.6870 -14.6870 -3.8944 -3.8944 -3.5402 -3.5402 -2.7985 -2.7985 -2.7214 -2.7214 -2.2396 -2.2396 -2.0807 -2.0807 -1.6792 -1.6792 -1.0863 -1.0863 -1.0159 -1.0159 -0.2418 -0.2418 -0.2109 -0.2109 -0.1823 -0.1823 0.0975 0.0975 0.1280 0.1280 0.3616 0.3616 0.6298 0.6298 0.8378 0.8378 0.8724 0.8724 1.0216 1.0216 1.0507 1.0507 1.2939 1.2939 4.9797 4.9797 4.9887 4.9887 5.0451 5.0451 6.4219 6.4219 7.2939 7.2939 8.3181 8.3181 10.4115 10.4115 10.6193 10.6193 10.7589 10.7590 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 0.8549 0.8549 0.7524 0.7524 0.0460 0.0460 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 0.0000-0.7590 ( 14246 PWs) bands (ev): -74.4339 -74.4339 -44.2297 -44.2297 -43.1298 -43.1298 -42.8530 -42.8530 -18.5205 -18.5205 -18.4246 -18.4246 -18.1528 -18.1528 -18.1349 -18.1349 -18.1273 -18.1273 -14.7225 -14.7225 -14.6684 -14.6684 -4.0047 -4.0047 -3.5494 -3.5494 -2.9833 -2.9833 -2.8142 -2.8142 -2.2317 -2.2317 -1.9854 -1.9854 -1.8264 -1.8264 -1.0847 -1.0847 -1.0224 -1.0224 -0.3054 -0.3054 -0.2879 -0.2879 -0.1079 -0.1079 0.1582 0.1582 0.1708 0.1708 0.1972 0.1972 0.5839 0.5839 0.7404 0.7404 0.7804 0.7804 1.1607 1.1607 1.1710 1.1710 1.2991 1.2991 5.0247 5.0247 5.0460 5.0460 5.0982 5.0982 6.8013 6.8013 7.2964 7.2964 8.5674 8.5674 10.3874 10.3874 10.4140 10.4140 10.6164 10.6164 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 0.1778 0.1778 0.0431 0.0431 0.0010 0.0010 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 ( 14209 PWs) bands (ev): -74.4324 -74.4324 -44.2292 -44.2292 -43.1298 -43.1298 -42.8509 -42.8509 -18.7428 -18.7428 -18.2966 -18.2966 -18.1611 -18.1611 -18.1531 -18.1531 -18.1353 -18.1353 -14.7381 -14.7381 -14.7202 -14.7202 -3.5714 -3.5714 -3.5369 -3.5369 -2.3742 -2.3742 -2.3160 -2.3160 -2.1759 -2.1759 -1.8893 -1.8893 -1.2771 -1.2771 -1.0681 -1.0681 -0.8923 -0.8923 -0.7544 -0.7544 -0.2353 -0.2353 -0.1225 -0.1225 0.0480 0.0480 0.1919 0.1919 0.6057 0.6057 0.6163 0.6163 0.7586 0.7586 0.8781 0.8781 1.0194 1.0194 1.1503 1.1503 1.2983 1.2983 4.7801 4.7801 4.8191 4.8191 4.9684 4.9684 5.2033 5.2033 7.2554 7.2554 8.0140 8.0140 9.6624 9.6624 10.1705 10.1705 10.5022 10.5022 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 0.9312 0.9312 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 0.2530 ( 14233 PWs) bands (ev): -74.4333 -74.4333 -44.2293 -44.2293 -43.1298 -43.1298 -42.8514 -42.8514 -18.7022 -18.7022 -18.3123 -18.3123 -18.1599 -18.1599 -18.1493 -18.1493 -18.1331 -18.1331 -14.7235 -14.7235 -14.7193 -14.7193 -3.6570 -3.6570 -3.5454 -3.5454 -2.4934 -2.4934 -2.3307 -2.3307 -2.1851 -2.1851 -2.1398 -2.1398 -1.3810 -1.3810 -1.0820 -1.0820 -0.9874 -0.9874 -0.5941 -0.5941 -0.2640 -0.2640 -0.1399 -0.1399 0.0148 0.0148 0.1778 0.1778 0.6929 0.6929 0.7189 0.7189 0.7302 0.7302 0.7751 0.7751 1.0166 1.0166 1.0883 1.0883 1.2900 1.2900 4.8427 4.8427 4.8762 4.8762 4.9864 4.9864 5.6455 5.6455 7.2528 7.2528 8.2041 8.2041 10.2541 10.2541 10.3231 10.3231 10.6226 10.6226 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 0.9999 0.9999 0.7823 0.7823 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 0.5060 ( 14196 PWs) bands (ev): -74.4321 -74.4321 -44.2295 -44.2295 -43.1297 -43.1297 -42.8524 -42.8524 -18.6014 -18.6014 -18.3631 -18.3631 -18.1574 -18.1574 -18.1416 -18.1416 -18.1286 -18.1286 -14.7177 -14.7177 -14.6934 -14.6934 -3.8349 -3.8349 -3.5753 -3.5753 -2.7433 -2.7433 -2.5715 -2.5715 -2.3010 -2.3010 -2.1100 -2.1100 -1.6656 -1.6656 -1.1036 -1.1036 -1.0361 -1.0361 -0.4293 -0.4293 -0.3242 -0.3242 -0.1900 -0.1900 -0.0462 -0.0462 0.0539 0.0539 0.5405 0.5405 0.7161 0.7161 0.8586 0.8586 0.9337 0.9337 1.0216 1.0216 1.0877 1.0877 1.2708 1.2708 4.9748 4.9748 4.9877 4.9877 5.0458 5.0458 6.4478 6.4478 7.2529 7.2529 8.6453 8.6453 10.5380 10.5380 10.6646 10.6646 10.8976 10.8976 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 0.8944 0.8944 0.7659 0.7659 0.0438 0.0438 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 0.2500-0.7590 ( 14210 PWs) bands (ev): -74.4326 -74.4326 -44.2297 -44.2297 -43.1297 -43.1297 -42.8530 -42.8530 -18.5158 -18.5158 -18.4236 -18.4236 -18.1561 -18.1561 -18.1378 -18.1378 -18.1263 -18.1263 -14.7168 -14.7168 -14.6783 -14.6783 -3.9279 -3.9279 -3.5970 -3.5970 -2.8767 -2.8767 -2.6892 -2.6892 -2.3089 -2.3089 -2.0712 -2.0712 -1.8195 -1.8195 -1.1162 -1.1162 -1.0431 -1.0431 -0.4008 -0.4008 -0.3153 -0.3153 -0.2267 -0.2267 -0.1487 -0.1487 0.0943 0.0943 0.4737 0.4737 0.6996 0.6996 0.7644 0.7644 0.9751 0.9751 1.1393 1.1393 1.1618 1.1618 1.2554 1.2554 5.0170 5.0170 5.0358 5.0358 5.0907 5.0907 6.8207 6.8207 7.2545 7.2545 8.9348 8.9348 10.1490 10.1490 10.6479 10.6479 10.8730 10.8731 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 0.2751 0.2751 0.0870 0.0870 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 = 0.0000-0.5000 0.0000 ( 14238 PWs) bands (ev): -74.4334 -74.4334 -44.2292 -44.2292 -43.1298 -43.1298 -42.8509 -42.8509 -18.7347 -18.7347 -18.2933 -18.2933 -18.1659 -18.1659 -18.1640 -18.1640 -18.1326 -18.1326 -14.7296 -14.7296 -14.7288 -14.7288 -3.5649 -3.5649 -3.5241 -3.5241 -2.3634 -2.3634 -2.3046 -2.3046 -2.0727 -2.0727 -2.0108 -2.0108 -1.2388 -1.2388 -1.0418 -1.0418 -0.9408 -0.9408 -0.4940 -0.4940 -0.4098 -0.4098 -0.1542 -0.1542 0.0597 0.0597 0.3631 0.3631 0.5605 0.5605 0.5864 0.5864 0.6517 0.6517 0.7429 0.7429 0.9070 0.9070 1.1399 1.1399 1.3114 1.3114 4.7794 4.7794 4.8209 4.8209 4.9807 4.9807 5.2198 5.2198 7.2353 7.2353 8.5990 8.5990 10.0404 10.0404 10.1684 10.1684 10.3450 10.3450 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 0.8457 0.8457 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 0.2530 ( 14188 PWs) bands (ev): -74.4317 -74.4317 -44.2293 -44.2293 -43.1298 -43.1298 -42.8514 -42.8514 -18.6948 -18.6948 -18.3097 -18.3097 -18.1627 -18.1627 -18.1600 -18.1600 -18.1306 -18.1306 -14.7232 -14.7232 -14.7206 -14.7206 -3.6240 -3.6240 -3.5586 -3.5586 -2.4512 -2.4512 -2.3816 -2.3816 -2.1332 -2.1332 -2.0445 -2.0445 -1.3689 -1.3689 -1.0663 -1.0663 -1.0415 -1.0415 -0.5410 -0.5410 -0.4587 -0.4587 -0.1519 -0.1519 -0.0161 -0.0161 0.1404 0.1404 0.6879 0.6879 0.7433 0.7433 0.7692 0.7692 0.8113 0.8113 0.9228 0.9228 1.0666 1.0666 1.2974 1.2974 4.8462 4.8462 4.8806 4.8806 5.0038 5.0038 5.6697 5.6697 7.2319 7.2319 8.7440 8.7440 10.4749 10.4749 10.6287 10.6287 10.6926 10.6927 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 0.9999 0.9999 0.5007 0.5007 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 0.5060 ( 14186 PWs) bands (ev): -74.4319 -74.4319 -44.2295 -44.2295 -43.1297 -43.1297 -42.8525 -42.8525 -18.5957 -18.5957 -18.3616 -18.3616 -18.1601 -18.1601 -18.1484 -18.1484 -18.1264 -18.1264 -14.7103 -14.7103 -14.7039 -14.7039 -3.7383 -3.7383 -3.6485 -3.6485 -2.6393 -2.6393 -2.4413 -2.4413 -2.3262 -2.3262 -2.1792 -2.1792 -1.6513 -1.6513 -1.1191 -1.1191 -1.0662 -1.0662 -0.6599 -0.6599 -0.4354 -0.4354 -0.1593 -0.1593 -0.1251 -0.1251 0.0125 0.0125 0.6614 0.6614 0.7860 0.7860 0.8695 0.8695 0.9361 0.9361 1.0174 1.0174 1.1570 1.1570 1.2502 1.2502 4.9638 4.9638 4.9811 4.9811 5.0427 5.0427 6.4701 6.4701 7.2143 7.2143 9.1406 9.1406 10.5379 10.5379 10.8450 10.8450 11.1109 11.1109 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 0.9500 0.9500 0.8414 0.8414 0.0545 0.0545 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 = 0.0000-0.5000-0.7590 ( 14180 PWs) bands (ev): -74.4318 -74.4318 -44.2296 -44.2296 -43.1297 -43.1297 -42.8530 -42.8530 -18.5110 -18.5110 -18.4226 -18.4226 -18.1588 -18.1588 -18.1426 -18.1426 -18.1243 -18.1243 -14.7038 -14.7038 -14.6954 -14.6954 -3.7959 -3.7959 -3.7017 -3.7017 -2.7215 -2.7215 -2.4773 -2.4773 -2.4276 -2.4276 -2.2357 -2.2357 -1.8130 -1.8130 -1.1456 -1.1456 -1.0652 -1.0652 -0.6552 -0.6552 -0.3491 -0.3491 -0.2767 -0.2767 -0.1581 -0.1581 0.0547 0.0547 0.5760 0.5760 0.7695 0.7695 0.8172 0.8172 1.1004 1.1004 1.1292 1.1292 1.1535 1.1535 1.2088 1.2088 5.0055 5.0055 5.0295 5.0295 5.0860 5.0860 6.8397 6.8397 7.2058 7.2058 9.5651 9.5651 9.9825 9.9826 10.9974 11.0268 11.0268 11.4200 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 0.4695 0.4695 0.1315 0.1315 0.0024 0.0024 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 ( 14214 PWs) bands (ev): -74.4327 -74.4327 -44.2292 -44.2292 -43.1298 -43.1298 -42.8509 -42.8509 -18.7350 -18.7350 -18.2938 -18.2938 -18.1656 -18.1656 -18.1518 -18.1518 -18.1443 -18.1443 -14.7355 -14.7355 -14.7229 -14.7229 -3.5861 -3.5861 -3.5052 -3.5052 -2.4255 -2.4255 -2.2315 -2.2315 -2.1329 -2.1329 -1.9200 -1.9200 -1.2424 -1.2424 -1.0564 -1.0564 -0.9697 -0.9697 -0.6454 -0.6454 -0.2744 -0.2744 -0.1670 -0.1670 0.1873 0.1873 0.2149 0.2149 0.5694 0.5694 0.5748 0.5748 0.7427 0.7427 0.8402 0.8402 0.9324 0.9324 0.9948 0.9948 1.3194 1.3194 4.7831 4.7831 4.8228 4.8228 4.9913 4.9913 5.2193 5.2193 7.2044 7.2044 8.3624 8.3624 9.8072 9.8072 10.2750 10.2750 10.4346 10.4346 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 0.7153 0.7153 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 0.2530 ( 14211 PWs) bands (ev): -74.4326 -74.4326 -44.2293 -44.2293 -43.1298 -43.1298 -42.8514 -42.8514 -18.6951 -18.6951 -18.3100 -18.3100 -18.1640 -18.1640 -18.1481 -18.1481 -18.1406 -18.1406 -14.7233 -14.7233 -14.7205 -14.7205 -3.6386 -3.6386 -3.5435 -3.5435 -2.4765 -2.4765 -2.3023 -2.3023 -2.1680 -2.1680 -2.1010 -2.1010 -1.3582 -1.3582 -1.0806 -1.0806 -1.0117 -1.0117 -0.6437 -0.6437 -0.3119 -0.3119 -0.1854 -0.1854 0.0659 0.0659 0.1827 0.1827 0.6247 0.6247 0.7080 0.7080 0.7335 0.7335 0.7818 0.7818 0.9514 0.9514 1.0854 1.0854 1.2938 1.2938 4.8425 4.8425 4.8776 4.8776 5.0053 5.0053 5.6640 5.6640 7.1972 7.1972 8.5380 8.5380 10.2815 10.2815 10.5470 10.5470 10.9233 10.9233 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 0.9999 0.9999 0.4739 0.4739 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 0.5060 ( 14203 PWs) bands (ev): -74.4324 -74.4324 -44.2295 -44.2295 -43.1297 -43.1297 -42.8525 -42.8525 -18.5959 -18.5959 -18.3616 -18.3616 -18.1610 -18.1610 -18.1405 -18.1405 -18.1331 -18.1331 -14.7155 -14.7155 -14.6985 -14.6985 -3.7857 -3.7857 -3.6005 -3.6005 -2.6857 -2.6857 -2.4327 -2.4327 -2.3638 -2.3638 -2.0994 -2.0994 -1.6536 -1.6536 -1.1286 -1.1286 -1.0400 -1.0400 -0.5872 -0.5872 -0.4147 -0.4147 -0.2596 -0.2596 -0.1287 -0.1287 0.0270 0.0270 0.5805 0.5805 0.7900 0.7900 0.9200 0.9200 0.9679 0.9679 1.0503 1.0503 1.1007 1.1007 1.2444 1.2444 4.9619 4.9619 4.9807 4.9807 5.0425 5.0425 6.4629 6.4629 7.1785 7.1785 8.9563 8.9563 10.3672 10.3672 10.8308 10.8308 11.0548 11.0549 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 0.9561 0.9561 0.8455 0.8455 0.0550 0.0550 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 0.2500-0.7590 ( 14196 PWs) bands (ev): -74.4323 -74.4323 -44.2296 -44.2296 -43.1297 -43.1297 -42.8530 -42.8530 -18.5111 -18.5111 -18.4226 -18.4226 -18.1596 -18.1596 -18.1367 -18.1367 -18.1292 -18.1292 -14.7130 -14.7130 -14.6860 -14.6860 -3.8677 -3.8677 -3.6322 -3.6322 -2.8021 -2.8021 -2.5369 -2.5369 -2.3991 -2.3991 -2.0507 -2.0507 -1.8135 -1.8135 -1.1522 -1.1522 -1.0425 -1.0425 -0.5369 -0.5369 -0.4722 -0.4722 -0.2681 -0.2681 -0.1999 -0.1999 -0.1453 -0.1453 0.6816 0.6816 0.7896 0.7896 0.9442 0.9442 1.0064 1.0064 1.1254 1.1254 1.1488 1.1488 1.2142 1.2142 5.0073 5.0073 5.0251 5.0251 5.0827 5.0827 6.8352 6.8352 7.1729 7.1729 9.2674 9.2674 9.9823 9.9823 11.0056 11.0056 11.0420 11.0420 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 0.4359 0.4359 0.1736 0.1736 0.0030 0.0030 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 ( 14232 PWs) bands (ev): -74.4332 -74.4332 -44.2292 -44.2292 -43.1298 -43.1298 -42.8509 -42.8509 -18.7269 -18.7269 -18.2904 -18.2904 -18.1694 -18.1694 -18.1609 -18.1609 -18.1444 -18.1444 -14.7294 -14.7294 -14.7290 -14.7290 -3.5949 -3.5949 -3.4798 -3.4798 -2.4478 -2.4478 -2.1724 -2.1724 -2.0644 -2.0644 -1.9778 -1.9778 -1.2065 -1.2065 -1.0568 -1.0568 -1.0202 -1.0202 -0.4361 -0.4361 -0.4132 -0.4132 -0.1823 -0.1823 0.2099 0.2099 0.3741 0.3741 0.5254 0.5254 0.5393 0.5393 0.6556 0.6556 0.7267 0.7267 0.8331 0.8331 0.9397 0.9397 1.3374 1.3374 4.7852 4.7852 4.8255 4.8255 5.0114 5.0114 5.2348 5.2348 7.1580 7.1580 8.9567 8.9567 9.9499 9.9499 10.1245 10.1245 10.1631 10.1632 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 0.3650 0.3650 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 0.2530 ( 14234 PWs) bands (ev): -74.4334 -74.4334 -44.2293 -44.2293 -43.1298 -43.1298 -42.8514 -42.8514 -18.6878 -18.6878 -18.3073 -18.3073 -18.1673 -18.1673 -18.1560 -18.1560 -18.1406 -18.1406 -14.7230 -14.7230 -14.7217 -14.7217 -3.6233 -3.6233 -3.5387 -3.5387 -2.4474 -2.4474 -2.3117 -2.3117 -2.1150 -2.1150 -2.0649 -2.0649 -1.3438 -1.3438 -1.0761 -1.0761 -1.0475 -1.0475 -0.5345 -0.5345 -0.4995 -0.4995 -0.2062 -0.2062 0.0723 0.0723 0.1048 0.1048 0.6828 0.6828 0.6872 0.6872 0.7403 0.7403 0.7796 0.7796 0.9235 0.9235 1.0253 1.0253 1.2997 1.2997 4.8384 4.8384 4.8745 4.8745 5.0165 5.0165 5.6757 5.6757 7.1439 7.1439 9.0951 9.0951 10.0988 10.0988 10.5381 10.5381 10.7192 10.7192 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 0.9999 0.9999 0.2820 0.2820 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 0.5060 ( 14206 PWs) bands (ev): -74.4326 -74.4326 -44.2295 -44.2295 -43.1297 -43.1297 -42.8525 -42.8525 -18.5904 -18.5904 -18.3600 -18.3600 -18.1639 -18.1639 -18.1452 -18.1452 -18.1328 -18.1328 -14.7101 -14.7101 -14.7069 -14.7069 -3.7060 -3.7060 -3.6563 -3.6563 -2.5672 -2.5672 -2.4878 -2.4878 -2.2190 -2.2190 -2.1352 -2.1352 -1.6405 -1.6405 -1.1496 -1.1496 -1.0541 -1.0541 -0.6747 -0.6747 -0.6656 -0.6656 -0.2652 -0.2652 -0.1290 -0.1290 -0.0687 -0.0687 0.6788 0.6788 0.8514 0.8514 0.9380 0.9380 0.9709 0.9709 1.0644 1.0644 1.1475 1.1475 1.2198 1.2198 4.9513 4.9513 4.9723 4.9723 5.0388 5.0388 6.4768 6.4768 7.1124 7.1124 9.4482 9.4482 10.3646 10.3646 10.4393 10.4393 11.1229 11.1229 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 0.9794 0.9794 0.9104 0.9104 0.0710 0.0710 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 = 0.2500-0.5000-0.7590 ( 14180 PWs) bands (ev): -74.4318 -74.4318 -44.2296 -44.2296 -43.1297 -43.1297 -42.8530 -42.8530 -18.5063 -18.5063 -18.4216 -18.4216 -18.1623 -18.1623 -18.1398 -18.1398 -18.1288 -18.1288 -14.7036 -14.7036 -14.6994 -14.6994 -3.7614 -3.7614 -3.7140 -3.7140 -2.6627 -2.6627 -2.5645 -2.5645 -2.2281 -2.2281 -2.1468 -2.1468 -1.8077 -1.8077 -1.1844 -1.1844 -1.0529 -1.0529 -0.7345 -0.7345 -0.6523 -0.6523 -0.4022 -0.4022 -0.2023 -0.2023 -0.1174 -0.1174 0.7851 0.7851 0.8896 0.8896 0.9824 0.9824 1.0918 1.0918 1.1240 1.1240 1.1440 1.1440 1.1756 1.1756 5.0012 5.0012 5.0173 5.0173 5.0775 5.0775 6.8485 6.8485 7.0901 7.0901 9.8769 9.8769 9.8902 9.8902 10.6205 10.6205 10.9192 10.9192 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 0.5478 0.5478 0.2710 0.2710 0.0044 0.0044 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 ( 14208 PWs) bands (ev): -74.4324 -74.4324 -44.2292 -44.2292 -43.1298 -43.1298 -42.8508 -42.8508 -18.7190 -18.7190 -18.2869 -18.2869 -18.1712 -18.1712 -18.1621 -18.1621 -18.1546 -18.1546 -14.7293 -14.7293 -14.7293 -14.7293 -3.6121 -3.6121 -3.4488 -3.4488 -2.4807 -2.4807 -2.0870 -2.0870 -2.0565 -2.0565 -1.9407 -1.9407 -1.1733 -1.1733 -1.1390 -1.1390 -1.0207 -1.0207 -0.4173 -0.4173 -0.4147 -0.4147 -0.1339 -0.1339 0.3771 0.3771 0.3981 0.3981 0.4812 0.4812 0.4962 0.4962 0.6415 0.6415 0.6875 0.6875 0.7099 0.7099 0.7539 0.7539 1.3605 1.3605 4.7924 4.7924 4.8326 4.8326 5.0356 5.0356 5.2500 5.2500 7.1020 7.1020 9.7218 9.7218 9.7503 9.7503 9.8858 9.8858 10.2102 10.2108 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 0.0884 0.0884 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 0.2530 ( 14220 PWs) bands (ev): -74.4330 -74.4330 -44.2293 -44.2293 -43.1298 -43.1298 -42.8514 -42.8514 -18.6806 -18.6806 -18.3046 -18.3046 -18.1696 -18.1696 -18.1565 -18.1565 -18.1489 -18.1489 -14.7229 -14.7229 -14.7229 -14.7229 -3.6268 -3.6268 -3.5145 -3.5145 -2.4310 -2.4310 -2.2061 -2.2061 -2.1785 -2.1785 -2.0493 -2.0493 -1.3242 -1.3242 -1.0765 -1.0765 -1.0628 -1.0628 -0.4839 -0.4839 -0.4782 -0.4782 -0.2880 -0.2880 0.0341 0.0341 0.0479 0.0479 0.6918 0.6918 0.7089 0.7089 0.7109 0.7109 0.7822 0.7822 0.9109 0.9109 0.9483 0.9483 1.3039 1.3039 4.8373 4.8373 4.8739 4.8739 5.0300 5.0300 5.6866 5.6866 7.0807 7.0807 9.8711 9.8711 9.9000 9.9000 9.9277 9.9277 10.8477 10.8499 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 0.9999 0.9999 0.1273 0.1273 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 0.5060 ( 14236 PWs) bands (ev): -74.4337 -74.4337 -44.2296 -44.2296 -43.1298 -43.1298 -42.8525 -42.8525 -18.5849 -18.5849 -18.3584 -18.3584 -18.1665 -18.1665 -18.1451 -18.1451 -18.1375 -18.1375 -14.7100 -14.7100 -14.7100 -14.7100 -3.6822 -3.6822 -3.6554 -3.6554 -2.5085 -2.5085 -2.4933 -2.4933 -2.1228 -2.1228 -2.0865 -2.0865 -1.6270 -1.6270 -1.1749 -1.1749 -1.0446 -1.0446 -0.7048 -0.7048 -0.6987 -0.6987 -0.6392 -0.6392 -0.1172 -0.1172 -0.1122 -0.1122 0.8021 0.8021 0.9156 0.9156 0.9438 0.9438 0.9666 0.9666 1.1080 1.1080 1.1463 1.1463 1.1881 1.1881 4.9399 4.9399 4.9619 4.9619 5.0323 5.0323 6.4861 6.4861 7.0131 7.0131 9.9066 9.9066 10.1929 10.1929 10.2320 10.2320 11.0558 11.0558 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 0.9910 0.9910 0.9560 0.9560 0.1096 0.1096 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 =-0.5000-0.5000-0.7590 ( 14216 PWs) bands (ev): -74.4330 -74.4330 -44.2297 -44.2297 -43.1297 -43.1297 -42.8530 -42.8530 -18.5016 -18.5016 -18.4206 -18.4206 -18.1650 -18.1650 -18.1394 -18.1394 -18.1318 -18.1318 -14.7034 -14.7034 -14.7034 -14.7034 -3.7292 -3.7292 -3.7237 -3.7237 -2.6182 -2.6182 -2.5886 -2.5886 -2.0767 -2.0767 -1.9689 -1.9689 -1.8029 -1.8029 -1.2204 -1.2204 -1.0441 -1.0441 -0.8835 -0.8835 -0.8239 -0.8239 -0.8052 -0.8052 -0.1339 -0.1339 -0.1258 -0.1258 0.8961 0.8961 0.9797 0.9797 1.0743 1.0743 1.1012 1.1012 1.1203 1.1203 1.1399 1.1399 1.1685 1.1685 4.9936 4.9936 5.0027 5.0027 5.0676 5.0676 6.8529 6.8529 6.9751 6.9751 9.8279 9.8279 10.3696 10.3696 10.4139 10.4139 10.7065 10.7065 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 0.6804 0.6804 0.5203 0.5203 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0038 ev ! total energy = -527.90171290 Ry Harris-Foulkes estimate = -527.90171290 Ry estimated scf accuracy < 2.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -507.07401787 Ry hartree contribution = 282.78547731 Ry xc contribution = -83.38140273 Ry ewald contribution = -220.23029497 Ry smearing contrib. (-TS) = -0.00147463 Ry convergence has been achieved in 15 iterations Writing output data file Cs2MnF5.save init_run : 3.15s CPU 3.27s WALL ( 1 calls) electrons : 150.80s CPU 152.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 2.77s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 128.66s CPU 130.24s WALL ( 15 calls) sum_band : 18.92s CPU 19.05s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.09s CPU 0.10s WALL ( 16 calls) newd : 3.16s CPU 3.16s WALL ( 16 calls) mix_rho : 0.12s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.78s WALL ( 744 calls) cegterg : 114.30s CPU 115.14s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.36s WALL ( 360 calls) addusdens : 0.15s CPU 0.14s WALL ( 15 calls) Called by *egterg: h_psi : 84.54s CPU 85.11s WALL ( 1393 calls) s_psi : 3.72s CPU 3.74s WALL ( 1393 calls) g_psi : 0.21s CPU 0.21s WALL ( 1009 calls) cdiaghg : 13.24s CPU 13.46s WALL ( 1369 calls) cegterg:over : 4.88s CPU 4.83s WALL ( 1009 calls) cegterg:upda : 4.08s CPU 4.09s WALL ( 1009 calls) cegterg:last : 1.70s CPU 1.70s WALL ( 360 calls) cdiaghg:chol : 0.75s CPU 0.79s WALL ( 1369 calls) cdiaghg:inve : 0.53s CPU 0.53s WALL ( 1369 calls) cdiaghg:para : 0.93s CPU 0.95s WALL ( 2738 calls) Called by h_psi: h_psi:vloc : 71.91s CPU 72.61s WALL ( 1393 calls) h_psi:vnl : 12.26s CPU 12.17s WALL ( 1393 calls) add_vuspsi : 6.84s CPU 6.77s WALL ( 1393 calls) General routines calbec : 7.57s CPU 7.48s WALL ( 1753 calls) fft : 0.16s CPU 0.15s WALL ( 300 calls) fftw : 82.16s CPU 82.75s WALL ( 344148 calls) Parallel routines fft_scatter : 27.44s CPU 27.26s WALL ( 344448 calls) PWSCF : 2m38.54s CPU 2m42.36s WALL This run was terminated on: 17:38:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=