Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:47:35 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 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 45 45 13 2617 2617 393 Max 46 46 14 2626 2626 397 Sum 1649 1649 473 94437 94437 14229 bravais-lattice index = 14 lattice parameter (alat) = 8.0616 a.u. unit-cell volume = 976.9636 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 8.061571 celldm(2)= 1.000000 celldm(3)= 1.864744 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 1.864744 ) 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 0.536266 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Rb 9.00 85.46780 Rb( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1787555), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1787555), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1787555), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1787555), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1787555), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1787555), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1787555), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1787555), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1787555), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1787555), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1787555), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1787555), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1787555), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1787555), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1787555), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1787555), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1787555), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1787555), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1787555), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1787555), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1787555), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 94437 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 674, 70) NL pseudopotentials 1.05 Mb ( 337, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2626) G-vector shells 0.01 Mb ( 1252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 674, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.44 Mb ( 204, 2, 70) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 57.95294, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 57.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 17.0 secs total energy = -555.55041001 Ry Harris-Foulkes estimate = -556.40749857 Ry estimated scf accuracy < 1.09645924 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 3.4 total cpu time spent up to now is 28.7 secs total energy = -553.60290939 Ry Harris-Foulkes estimate = -558.17903453 Ry estimated scf accuracy < 24.82154862 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 5.1 total cpu time spent up to now is 41.3 secs total energy = -555.32170113 Ry Harris-Foulkes estimate = -556.55196460 Ry estimated scf accuracy < 9.75793653 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 4.4 total cpu time spent up to now is 51.7 secs total energy = -556.13281798 Ry Harris-Foulkes estimate = -556.16135174 Ry estimated scf accuracy < 0.10079186 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 3.7 total cpu time spent up to now is 61.6 secs total energy = -556.13844111 Ry Harris-Foulkes estimate = -556.14490890 Ry estimated scf accuracy < 0.04909147 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-05, avg # of iterations = 1.2 total cpu time spent up to now is 69.7 secs total energy = -556.13658413 Ry Harris-Foulkes estimate = -556.13984702 Ry estimated scf accuracy < 0.02188506 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-05, avg # of iterations = 2.4 total cpu time spent up to now is 77.9 secs total energy = -556.13716016 Ry Harris-Foulkes estimate = -556.13771444 Ry estimated scf accuracy < 0.00405931 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-06, avg # of iterations = 3.7 total cpu time spent up to now is 87.5 secs total energy = -556.13757447 Ry Harris-Foulkes estimate = -556.13756801 Ry estimated scf accuracy < 0.00022701 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 2.9 total cpu time spent up to now is 96.9 secs total energy = -556.13761138 Ry Harris-Foulkes estimate = -556.13761814 Ry estimated scf accuracy < 0.00002049 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 2.1 total cpu time spent up to now is 105.6 secs total energy = -556.13761425 Ry Harris-Foulkes estimate = -556.13761445 Ry estimated scf accuracy < 0.00000291 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 3.1 total cpu time spent up to now is 115.5 secs total energy = -556.13761503 Ry Harris-Foulkes estimate = -556.13761503 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.3 total cpu time spent up to now is 125.6 secs total energy = -556.13761504 Ry Harris-Foulkes estimate = -556.13761505 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 2.3 total cpu time spent up to now is 134.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11839 PWs) bands (ev): -70.1255 -70.1255 -70.1193 -70.1193 -39.9106 -39.9106 -39.8780 -39.8780 -38.7817 -38.7817 -38.7296 -38.7296 -38.5987 -38.5987 -38.5935 -38.5935 -19.6919 -19.6919 -19.5750 -19.5750 -4.5326 -4.5326 -4.2228 -4.2228 -3.7596 -3.7596 -3.6288 -3.6288 -3.4172 -3.4172 -3.2744 -3.2744 -2.1177 -2.1177 -1.1962 -1.1962 4.4186 4.4186 5.2607 5.2607 5.6737 5.6737 5.6845 5.6845 6.1790 6.1790 6.1978 6.1978 6.7568 6.7568 7.8690 7.8690 8.2248 8.2248 8.5458 8.5458 8.6852 8.6852 8.7174 8.7174 8.7542 8.7542 9.1074 9.1074 9.4666 9.4666 10.3076 10.3076 10.4255 10.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5243 0.5243 0.0000 0.0000 0.0000 0.0000 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 0.1788 ( 11843 PWs) bands (ev): -70.1262 -70.1262 -70.1192 -70.1192 -39.9106 -39.9106 -39.8780 -39.8780 -38.7817 -38.7817 -38.7296 -38.7296 -38.5987 -38.5987 -38.5935 -38.5935 -19.6917 -19.6917 -19.5752 -19.5752 -4.5184 -4.5184 -4.2560 -4.2560 -3.7222 -3.7222 -3.6291 -3.6291 -3.4944 -3.4944 -3.2741 -3.2741 -1.9111 -1.9111 -1.3284 -1.3284 4.4416 4.4416 5.0038 5.0038 5.6906 5.6906 5.7012 5.7012 6.1566 6.1566 6.1750 6.1750 6.7574 6.7574 7.9227 7.9227 8.1591 8.1591 8.5358 8.5358 8.6868 8.6868 8.7094 8.7094 8.7462 8.7462 9.1087 9.1087 10.0578 10.0578 10.3535 10.3535 10.3593 10.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 11821 PWs) bands (ev): -70.1232 -70.1232 -70.1204 -70.1204 -39.9084 -39.9084 -39.8802 -39.8802 -38.7783 -38.7783 -38.7331 -38.7331 -38.5985 -38.5985 -38.5939 -38.5939 -19.6805 -19.6805 -19.5792 -19.5792 -4.5433 -4.5433 -4.2875 -4.2875 -3.7516 -3.7516 -3.6681 -3.6681 -3.4202 -3.4202 -3.3262 -3.3262 -1.9364 -1.9364 -1.1811 -1.1811 4.6150 4.6150 5.3002 5.3002 5.4360 5.4360 5.6768 5.6768 5.8758 5.8758 6.1207 6.1207 6.8817 6.8817 7.9112 7.9112 8.2104 8.2104 8.2922 8.2922 8.4206 8.4206 8.5421 8.5421 9.0849 9.0849 9.2466 9.2466 9.2801 9.2801 10.1569 10.1569 10.4343 10.4343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7596 0.7596 0.0077 0.0077 0.0000 0.0000 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 0.1667 0.1788 ( 11819 PWs) bands (ev): -70.1238 -70.1238 -70.1198 -70.1198 -39.9084 -39.9084 -39.8802 -39.8802 -38.7783 -38.7783 -38.7331 -38.7331 -38.5984 -38.5984 -38.5939 -38.5939 -19.6803 -19.6803 -19.5794 -19.5794 -4.5399 -4.5399 -4.3108 -4.3108 -3.7367 -3.7367 -3.6662 -3.6662 -3.4400 -3.4400 -3.3306 -3.3306 -1.8067 -1.8067 -1.2637 -1.2637 4.5765 4.5765 5.0128 5.0128 5.5622 5.5622 5.6985 5.6985 5.8674 5.8674 6.0940 6.0940 6.8788 6.8788 7.9520 7.9520 8.1445 8.1445 8.3922 8.3922 8.4383 8.4383 8.5359 8.5359 8.9792 8.9792 9.2347 9.2347 9.5393 9.5393 10.2067 10.2067 10.5645 10.5645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 11825 PWs) bands (ev): -70.1223 -70.1223 -70.1217 -70.1217 -39.9025 -39.9025 -39.8862 -39.8862 -38.7690 -38.7690 -38.7429 -38.7429 -38.5977 -38.5977 -38.5949 -38.5949 -19.6520 -19.6520 -19.5933 -19.5933 -4.5777 -4.5777 -4.4357 -4.4357 -3.7809 -3.7809 -3.6515 -3.6515 -3.4849 -3.4849 -3.3173 -3.3173 -1.5931 -1.5931 -1.1842 -1.1842 4.7474 4.7474 4.9283 4.9283 5.3851 5.3851 5.7001 5.7001 5.8557 5.8557 5.9584 5.9584 7.1844 7.1844 7.7587 7.7587 8.0184 8.0184 8.1168 8.1168 8.1293 8.1293 8.1659 8.1659 8.9307 8.9307 9.2129 9.2129 9.4733 9.4733 9.8668 9.8668 10.7032 10.7032 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 0.9997 0.9997 0.9992 0.9992 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1788 ( 11804 PWs) bands (ev): -70.1227 -70.1227 -70.1199 -70.1199 -39.9025 -39.9025 -39.8862 -39.8862 -38.7690 -38.7690 -38.7429 -38.7429 -38.5976 -38.5976 -38.5949 -38.5949 -19.6519 -19.6519 -19.5934 -19.5934 -4.5871 -4.5871 -4.4454 -4.4454 -3.7804 -3.7804 -3.6564 -3.6564 -3.4555 -3.4555 -3.3215 -3.3215 -1.5617 -1.5617 -1.1929 -1.1929 4.6445 4.6445 4.7120 4.7120 5.5506 5.5506 5.7226 5.7226 5.8375 5.8375 5.9387 5.9387 7.1886 7.1886 7.8349 7.8349 8.0222 8.0222 8.1048 8.1048 8.1319 8.1319 8.1670 8.1670 9.1225 9.1225 9.3974 9.3974 9.4486 9.4486 9.8767 9.8767 10.3237 10.3237 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 0.9999 0.9999 0.9990 0.9990 0.9872 0.9872 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 ( 11834 PWs) bands (ev): -70.1226 -70.1226 -70.1226 -70.1226 -39.8944 -39.8944 -39.8944 -39.8944 -38.7560 -38.7560 -38.7560 -38.7560 -38.5963 -38.5963 -38.5963 -38.5963 -19.6190 -19.6190 -19.6190 -19.6190 -4.5601 -4.5601 -4.5601 -4.5601 -3.7294 -3.7294 -3.7294 -3.7294 -3.3866 -3.3866 -3.3866 -3.3866 -1.3089 -1.3089 -1.3089 -1.3089 4.6178 4.6178 4.6178 4.6178 5.7959 5.7959 5.7959 5.7959 5.8509 5.8509 5.8509 5.8509 7.6141 7.6141 7.6142 7.6142 7.7577 7.7577 7.7577 7.7577 8.0171 8.0171 8.0171 8.0171 8.9424 8.9424 8.9424 8.9424 9.6477 9.6477 9.6477 9.6477 11.1692 11.1692 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 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 0.1788 ( 11778 PWs) bands (ev): -70.1203 -70.1203 -70.1203 -70.1203 -39.8944 -39.8944 -39.8944 -39.8944 -38.7560 -38.7560 -38.7560 -38.7560 -38.5963 -38.5963 -38.5963 -38.5963 -19.6190 -19.6190 -19.6190 -19.6190 -4.5690 -4.5690 -4.5690 -4.5690 -3.7312 -3.7312 -3.7312 -3.7312 -3.3725 -3.3725 -3.3725 -3.3725 -1.3004 -1.3004 -1.3004 -1.3004 4.5085 4.5085 4.5085 4.5085 5.7998 5.7998 5.7998 5.7998 5.8751 5.8751 5.8751 5.8751 7.6304 7.6304 7.6304 7.6304 7.8168 7.8168 7.8168 7.8168 7.9996 7.9996 7.9996 7.9996 9.2079 9.2079 9.2079 9.2079 9.5888 9.5888 9.5888 9.5888 10.7253 10.7253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 11816 PWs) bands (ev): -70.1230 -70.1230 -70.1202 -70.1202 -39.9066 -39.9066 -39.8821 -39.8821 -38.7754 -38.7754 -38.7363 -38.7363 -38.5981 -38.5981 -38.5941 -38.5941 -19.6702 -19.6702 -19.5824 -19.5824 -4.5442 -4.5442 -4.3343 -4.3343 -3.7534 -3.7534 -3.7033 -3.7033 -3.4619 -3.4619 -3.3164 -3.3164 -1.8175 -1.8175 -1.1661 -1.1661 4.7091 4.7091 5.3093 5.3093 5.4300 5.4300 5.5245 5.5245 5.7413 5.7413 6.0923 6.0923 6.9476 6.9476 7.9686 7.9686 8.0062 8.0062 8.1559 8.1559 8.3263 8.3263 8.4058 8.4058 9.1839 9.1839 9.2742 9.2742 9.3784 9.3784 9.5633 9.5633 10.7719 10.7719 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 0.9943 0.9943 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1788 ( 11830 PWs) bands (ev): -70.1239 -70.1239 -70.1205 -70.1205 -39.9066 -39.9066 -39.8822 -39.8822 -38.7755 -38.7755 -38.7364 -38.7364 -38.5981 -38.5981 -38.5941 -38.5941 -19.6701 -19.6701 -19.5825 -19.5825 -4.5441 -4.5441 -4.3516 -4.3516 -3.7733 -3.7733 -3.6774 -3.6774 -3.4527 -3.4527 -3.3297 -3.3297 -1.7208 -1.7208 -1.2271 -1.2271 4.6221 4.6221 5.1293 5.1293 5.4876 5.4876 5.5069 5.5069 5.7616 5.7616 6.0831 6.0831 6.9490 6.9490 7.9841 7.9841 8.0496 8.0496 8.2099 8.2099 8.3192 8.3192 8.4105 8.4105 9.0734 9.0734 9.2669 9.2669 9.4811 9.4811 9.7331 9.7331 10.8179 10.8179 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 0.7671 0.7671 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 11806 PWs) bands (ev): -70.1227 -70.1227 -70.1198 -70.1198 -39.9015 -39.9015 -39.8875 -39.8875 -38.7675 -38.7675 -38.7449 -38.7449 -38.5971 -38.5971 -38.5948 -38.5948 -19.6445 -19.6445 -19.5937 -19.5937 -4.5619 -4.5619 -4.4502 -4.4502 -3.8165 -3.8165 -3.6372 -3.6372 -3.5310 -3.5310 -3.3160 -3.3160 -1.5576 -1.5576 -1.1767 -1.1767 4.6194 4.6194 4.8952 4.8952 5.5251 5.5251 5.7294 5.7294 5.7746 5.7746 5.9879 5.9879 7.1714 7.1714 7.6178 7.6178 7.9289 7.9289 7.9593 7.9593 8.1236 8.1236 8.2379 8.2379 8.9576 8.9576 9.0060 9.0060 9.4818 9.4818 9.6164 9.6164 10.9248 10.9248 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 0.9995 0.9995 0.2951 0.2951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1788 ( 11811 PWs) bands (ev): -70.1228 -70.1228 -70.1202 -70.1202 -39.9016 -39.9016 -39.8875 -39.8875 -38.7675 -38.7675 -38.7450 -38.7450 -38.5971 -38.5971 -38.5948 -38.5948 -19.6445 -19.6445 -19.5938 -19.5938 -4.5675 -4.5675 -4.4573 -4.4573 -3.8264 -3.8264 -3.6398 -3.6398 -3.5076 -3.5076 -3.3168 -3.3168 -1.5111 -1.5111 -1.1971 -1.1971 4.5145 4.5145 4.7733 4.7733 5.5687 5.5687 5.6776 5.6776 5.8002 5.8002 6.0134 6.0134 7.1824 7.1824 7.7130 7.7130 7.9281 7.9281 7.9807 7.9807 8.1171 8.1171 8.2338 8.2338 9.0342 9.0342 9.1375 9.1375 9.4364 9.4364 9.6518 9.6518 10.5258 10.5258 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 0.9997 0.9997 0.3627 0.3627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 11798 PWs) bands (ev): -70.1210 -70.1210 -70.1210 -70.1210 -39.8946 -39.8946 -39.8945 -39.8945 -38.7564 -38.7564 -38.7563 -38.7563 -38.5959 -38.5959 -38.5959 -38.5959 -19.6155 -19.6155 -19.6155 -19.6155 -4.5623 -4.5623 -4.5345 -4.5345 -3.8131 -3.8131 -3.6540 -3.6540 -3.4862 -3.4862 -3.3497 -3.3497 -1.3080 -1.3080 -1.3065 -1.3065 4.5491 4.5491 4.5626 4.5626 5.7850 5.7850 5.7865 5.7865 5.9142 5.9142 5.9165 5.9165 7.4039 7.4039 7.4238 7.4238 7.8211 7.8211 7.8370 7.8370 8.0427 8.0427 8.0436 8.0436 8.7906 8.7906 8.8153 8.8153 9.5939 9.5939 9.6416 9.6416 10.9426 10.9427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1788 ( 11798 PWs) bands (ev): -70.1211 -70.1211 -70.1211 -70.1211 -39.8946 -39.8946 -39.8945 -39.8945 -38.7564 -38.7564 -38.7563 -38.7563 -38.5959 -38.5959 -38.5959 -38.5959 -19.6155 -19.6155 -19.6155 -19.6155 -4.5679 -4.5679 -4.5399 -4.5399 -3.8174 -3.8174 -3.6595 -3.6595 -3.4759 -3.4759 -3.3393 -3.3393 -1.2960 -1.2960 -1.2924 -1.2924 4.4412 4.4412 4.4474 4.4474 5.8007 5.8007 5.8034 5.8034 5.9280 5.9280 5.9316 5.9316 7.4473 7.4473 7.4564 7.4564 7.8461 7.8461 7.8501 7.8501 8.0422 8.0422 8.0470 8.0470 8.9282 8.9282 8.9609 8.9609 9.5704 9.5704 9.6129 9.6129 10.7367 10.7367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 11794 PWs) bands (ev): -70.1225 -70.1225 -70.1193 -70.1193 -39.8988 -39.8988 -39.8907 -39.8907 -38.7632 -38.7632 -38.7503 -38.7503 -38.5961 -38.5961 -38.5947 -38.5947 -19.6268 -19.6268 -19.5973 -19.5973 -4.5516 -4.5516 -4.4969 -4.4969 -3.8468 -3.8468 -3.6079 -3.6079 -3.5825 -3.5825 -3.3430 -3.3430 -1.4514 -1.4514 -1.1986 -1.1986 4.3959 4.3959 4.5940 4.5940 5.7873 5.7873 5.8264 5.8264 5.8626 5.8626 6.0214 6.0214 7.2270 7.2270 7.3971 7.3971 7.6701 7.6701 7.7141 7.7141 8.1044 8.1044 8.3355 8.3355 8.6820 8.6820 8.8491 8.8491 9.3376 9.3376 9.5078 9.5078 10.6683 10.6683 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1788 ( 11797 PWs) bands (ev): -70.1214 -70.1214 -70.1204 -70.1204 -39.8989 -39.8989 -39.8907 -39.8907 -38.7632 -38.7632 -38.7503 -38.7503 -38.5961 -38.5961 -38.5947 -38.5947 -19.6267 -19.6267 -19.5974 -19.5974 -4.5526 -4.5526 -4.4990 -4.4990 -3.8583 -3.8583 -3.6117 -3.6117 -3.5729 -3.5729 -3.3427 -3.3427 -1.3979 -1.3979 -1.2207 -1.2207 4.2958 4.2958 4.5808 4.5808 5.6317 5.6317 5.8653 5.8653 5.8909 5.8909 6.0290 6.0290 7.2370 7.2370 7.5418 7.5418 7.6631 7.6631 7.7337 7.7337 8.1055 8.1055 8.3327 8.3327 8.7005 8.7005 8.8731 8.8731 9.3300 9.3300 9.4963 9.4963 10.7261 10.7261 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 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 11792 PWs) bands (ev): -70.1208 -70.1208 -70.1208 -70.1208 -39.8950 -39.8950 -39.8949 -39.8949 -38.7571 -38.7571 -38.7570 -38.7570 -38.5951 -38.5951 -38.5951 -38.5951 -19.6085 -19.6085 -19.6085 -19.6085 -4.5590 -4.5590 -4.5295 -4.5295 -3.8285 -3.8285 -3.6436 -3.6436 -3.5409 -3.5409 -3.3798 -3.3798 -1.3050 -1.3050 -1.3029 -1.3029 4.3391 4.3391 4.3476 4.3476 5.8596 5.8596 5.8613 5.8613 6.0501 6.0501 6.0514 6.0514 7.2952 7.2952 7.3121 7.3121 7.5775 7.5775 7.5858 7.5858 8.1750 8.1750 8.2019 8.2019 8.5666 8.5666 8.5870 8.5870 9.3966 9.3966 9.4265 9.4265 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 0.9772 0.9772 0.8556 0.8556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1788 ( 11778 PWs) bands (ev): -70.1201 -70.1201 -70.1201 -70.1201 -39.8950 -39.8950 -39.8949 -39.8949 -38.7570 -38.7570 -38.7570 -38.7570 -38.5951 -38.5951 -38.5951 -38.5951 -19.6085 -19.6085 -19.6085 -19.6085 -4.5595 -4.5595 -4.5293 -4.5293 -3.8346 -3.8346 -3.6418 -3.6418 -3.5476 -3.5476 -3.3781 -3.3781 -1.2895 -1.2895 -1.2854 -1.2854 4.2891 4.2891 4.2920 4.2920 5.8628 5.8628 5.8682 5.8682 5.9984 5.9984 6.0018 6.0018 7.3546 7.3546 7.3598 7.3598 7.5977 7.5977 7.6109 7.6109 8.1803 8.1803 8.2051 8.2051 8.6028 8.6028 8.6289 8.6289 9.3820 9.3820 9.4077 9.4077 11.0681 11.0681 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 0.9667 0.9667 0.8239 0.8239 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 ( 11776 PWs) bands (ev): -70.1201 -70.1201 -70.1201 -70.1201 -39.8951 -39.8951 -39.8951 -39.8951 -38.7573 -38.7573 -38.7573 -38.7573 -38.5947 -38.5947 -38.5947 -38.5947 -19.6050 -19.6050 -19.6050 -19.6050 -4.5535 -4.5535 -4.5535 -4.5535 -3.7428 -3.7428 -3.7428 -3.7428 -3.4615 -3.4615 -3.4615 -3.4615 -1.3021 -1.3021 -1.3021 -1.3021 4.2142 4.2142 4.2142 4.2142 5.9136 5.9136 5.9137 5.9137 6.1330 6.1330 6.1330 6.1330 7.3139 7.3139 7.3140 7.3140 7.4696 7.4696 7.4697 7.4697 8.2428 8.2428 8.2428 8.2428 8.3883 8.3883 8.3883 8.3883 9.3293 9.3293 9.3293 9.3293 11.3107 11.3107 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 0.2269 0.2269 0.2269 0.2269 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 0.1788 ( 11768 PWs) bands (ev): -70.1196 -70.1196 -70.1196 -70.1196 -39.8951 -39.8951 -39.8951 -39.8951 -38.7573 -38.7573 -38.7573 -38.7573 -38.5947 -38.5947 -38.5947 -38.5947 -19.6050 -19.6050 -19.6050 -19.6050 -4.5521 -4.5521 -4.5521 -4.5521 -3.7440 -3.7440 -3.7440 -3.7440 -3.4678 -3.4678 -3.4678 -3.4678 -1.2869 -1.2869 -1.2869 -1.2869 4.2081 4.2081 4.2081 4.2081 5.9437 5.9437 5.9437 5.9437 5.9869 5.9869 5.9870 5.9870 7.3890 7.3890 7.3890 7.3890 7.4638 7.4638 7.4638 7.4638 8.2655 8.2655 8.2655 8.2655 8.3827 8.3827 8.3827 8.3827 9.3278 9.3278 9.3278 9.3278 11.3468 11.3468 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 0.0524 0.0524 0.0524 0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1788 ( 11819 PWs) bands (ev): -70.1238 -70.1238 -70.1198 -70.1198 -39.9084 -39.9084 -39.8802 -39.8802 -38.7783 -38.7783 -38.7331 -38.7331 -38.5984 -38.5984 -38.5939 -38.5939 -19.6803 -19.6803 -19.5794 -19.5794 -4.5399 -4.5399 -4.3108 -4.3108 -3.7367 -3.7367 -3.6662 -3.6662 -3.4400 -3.4400 -3.3306 -3.3306 -1.8067 -1.8067 -1.2637 -1.2637 4.5765 4.5765 5.0128 5.0128 5.5622 5.5622 5.6985 5.6985 5.8674 5.8674 6.0940 6.0940 6.8788 6.8788 7.9520 7.9520 8.1446 8.1446 8.3922 8.3922 8.4383 8.4383 8.5359 8.5359 8.9792 8.9792 9.2347 9.2347 9.5393 9.5393 10.2067 10.2067 10.5645 10.5645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3333 0.1788 ( 11804 PWs) bands (ev): -70.1227 -70.1227 -70.1199 -70.1199 -39.9025 -39.9025 -39.8862 -39.8862 -38.7690 -38.7690 -38.7429 -38.7429 -38.5976 -38.5976 -38.5949 -38.5949 -19.6519 -19.6519 -19.5934 -19.5934 -4.5871 -4.5871 -4.4454 -4.4454 -3.7804 -3.7804 -3.6564 -3.6564 -3.4555 -3.4555 -3.3215 -3.3215 -1.5617 -1.5617 -1.1929 -1.1929 4.6445 4.6445 4.7120 4.7120 5.5506 5.5506 5.7226 5.7226 5.8375 5.8375 5.9387 5.9387 7.1886 7.1886 7.8349 7.8349 8.0222 8.0222 8.1048 8.1048 8.1319 8.1319 8.1670 8.1670 9.1226 9.1226 9.3974 9.3974 9.4485 9.4485 9.8767 9.8767 10.3237 10.3237 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 0.9999 0.9999 0.9990 0.9990 0.9872 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.0000 ( 11816 PWs) bands (ev): -70.1230 -70.1230 -70.1202 -70.1202 -39.9066 -39.9066 -39.8821 -39.8821 -38.7754 -38.7754 -38.7363 -38.7363 -38.5981 -38.5981 -38.5941 -38.5941 -19.6702 -19.6702 -19.5824 -19.5824 -4.5442 -4.5442 -4.3343 -4.3343 -3.7534 -3.7534 -3.7033 -3.7033 -3.4619 -3.4619 -3.3164 -3.3164 -1.8175 -1.8175 -1.1661 -1.1661 4.7091 4.7091 5.3093 5.3093 5.4300 5.4300 5.5245 5.5245 5.7413 5.7413 6.0923 6.0923 6.9476 6.9476 7.9687 7.9687 8.0062 8.0062 8.1559 8.1559 8.3263 8.3263 8.4058 8.4058 9.1839 9.1839 9.2741 9.2741 9.3784 9.3784 9.5633 9.5633 10.7719 10.7719 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 0.9943 0.9943 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1788 ( 11830 PWs) bands (ev): -70.1239 -70.1239 -70.1205 -70.1205 -39.9066 -39.9066 -39.8822 -39.8822 -38.7755 -38.7755 -38.7364 -38.7364 -38.5981 -38.5981 -38.5941 -38.5941 -19.6701 -19.6701 -19.5825 -19.5825 -4.5441 -4.5441 -4.3516 -4.3516 -3.7733 -3.7733 -3.6774 -3.6774 -3.4527 -3.4527 -3.3297 -3.3297 -1.7208 -1.7208 -1.2271 -1.2271 4.6221 4.6221 5.1293 5.1293 5.4876 5.4876 5.5069 5.5069 5.7616 5.7616 6.0831 6.0831 6.9490 6.9490 7.9841 7.9841 8.0496 8.0496 8.2099 8.2099 8.3192 8.3192 8.4105 8.4105 9.0734 9.0734 9.2669 9.2669 9.4811 9.4811 9.7331 9.7331 10.8179 10.8179 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 0.7674 0.7674 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1788 ( 11830 PWs) bands (ev): -70.1239 -70.1239 -70.1205 -70.1205 -39.9066 -39.9066 -39.8822 -39.8822 -38.7755 -38.7755 -38.7364 -38.7364 -38.5981 -38.5981 -38.5941 -38.5941 -19.6701 -19.6701 -19.5825 -19.5825 -4.5441 -4.5441 -4.3516 -4.3516 -3.7733 -3.7733 -3.6774 -3.6774 -3.4527 -3.4527 -3.3297 -3.3297 -1.7208 -1.7208 -1.2271 -1.2271 4.6221 4.6221 5.1293 5.1293 5.4876 5.4876 5.5069 5.5069 5.7616 5.7616 6.0831 6.0831 6.9490 6.9490 7.9841 7.9841 8.0496 8.0496 8.2099 8.2099 8.3192 8.3192 8.4105 8.4105 9.0734 9.0734 9.2669 9.2669 9.4811 9.4811 9.7331 9.7331 10.8179 10.8179 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 0.7670 0.7670 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 11806 PWs) bands (ev): -70.1227 -70.1227 -70.1198 -70.1198 -39.9016 -39.9016 -39.8875 -39.8875 -38.7675 -38.7675 -38.7449 -38.7449 -38.5971 -38.5971 -38.5948 -38.5948 -19.6445 -19.6445 -19.5937 -19.5937 -4.5619 -4.5619 -4.4502 -4.4502 -3.8165 -3.8165 -3.6372 -3.6372 -3.5310 -3.5310 -3.3160 -3.3160 -1.5576 -1.5576 -1.1767 -1.1767 4.6194 4.6194 4.8952 4.8952 5.5251 5.5251 5.7293 5.7293 5.7746 5.7746 5.9879 5.9879 7.1714 7.1714 7.6178 7.6178 7.9290 7.9290 7.9593 7.9593 8.1236 8.1236 8.2379 8.2379 8.9576 8.9576 9.0060 9.0060 9.4817 9.4817 9.6164 9.6164 10.9248 10.9248 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 0.9995 0.9995 0.2953 0.2953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1788 ( 11811 PWs) bands (ev): -70.1228 -70.1228 -70.1202 -70.1202 -39.9016 -39.9016 -39.8875 -39.8875 -38.7675 -38.7675 -38.7450 -38.7450 -38.5971 -38.5971 -38.5948 -38.5948 -19.6445 -19.6445 -19.5938 -19.5938 -4.5675 -4.5675 -4.4573 -4.4573 -3.8264 -3.8264 -3.6398 -3.6398 -3.5076 -3.5076 -3.3168 -3.3168 -1.5111 -1.5111 -1.1971 -1.1971 4.5145 4.5145 4.7733 4.7733 5.5687 5.5687 5.6776 5.6776 5.8002 5.8002 6.0134 6.0134 7.1824 7.1824 7.7129 7.7129 7.9282 7.9282 7.9807 7.9807 8.1171 8.1171 8.2338 8.2338 9.0343 9.0343 9.1375 9.1375 9.4364 9.4364 9.6518 9.6518 10.5258 10.5258 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 0.9997 0.9997 0.3627 0.3627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1788 ( 11811 PWs) bands (ev): -70.1228 -70.1228 -70.1202 -70.1202 -39.9016 -39.9016 -39.8875 -39.8875 -38.7675 -38.7675 -38.7449 -38.7449 -38.5971 -38.5971 -38.5948 -38.5948 -19.6445 -19.6445 -19.5938 -19.5938 -4.5675 -4.5675 -4.4573 -4.4573 -3.8264 -3.8264 -3.6398 -3.6398 -3.5076 -3.5076 -3.3168 -3.3168 -1.5111 -1.5111 -1.1971 -1.1971 4.5145 4.5145 4.7733 4.7733 5.5687 5.5687 5.6776 5.6776 5.8002 5.8002 6.0134 6.0134 7.1823 7.1823 7.7130 7.7130 7.9282 7.9282 7.9807 7.9807 8.1171 8.1171 8.2338 8.2338 9.0342 9.0342 9.1375 9.1375 9.4363 9.4363 9.6518 9.6518 10.5258 10.5258 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 0.9997 0.9997 0.3629 0.3629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1788 ( 11811 PWs) bands (ev): -70.1228 -70.1228 -70.1202 -70.1202 -39.9016 -39.9016 -39.8875 -39.8875 -38.7675 -38.7675 -38.7449 -38.7449 -38.5971 -38.5971 -38.5948 -38.5948 -19.6445 -19.6445 -19.5938 -19.5938 -4.5675 -4.5675 -4.4573 -4.4573 -3.8264 -3.8264 -3.6398 -3.6398 -3.5076 -3.5076 -3.3168 -3.3168 -1.5111 -1.5111 -1.1971 -1.1971 4.5145 4.5145 4.7733 4.7733 5.5687 5.5687 5.6776 5.6776 5.8002 5.8002 6.0134 6.0134 7.1823 7.1823 7.7130 7.7130 7.9282 7.9282 7.9808 7.9808 8.1171 8.1171 8.2338 8.2338 9.0342 9.0342 9.1375 9.1375 9.4363 9.4363 9.6518 9.6518 10.5258 10.5258 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 0.9997 0.9997 0.3628 0.3628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1788 ( 11798 PWs) bands (ev): -70.1211 -70.1211 -70.1211 -70.1211 -39.8946 -39.8946 -39.8945 -39.8945 -38.7564 -38.7564 -38.7563 -38.7563 -38.5959 -38.5959 -38.5959 -38.5959 -19.6155 -19.6155 -19.6155 -19.6155 -4.5679 -4.5679 -4.5399 -4.5399 -3.8174 -3.8174 -3.6595 -3.6595 -3.4759 -3.4759 -3.3393 -3.3393 -1.2960 -1.2960 -1.2924 -1.2924 4.4412 4.4412 4.4474 4.4474 5.8007 5.8007 5.8034 5.8034 5.9280 5.9280 5.9316 5.9316 7.4473 7.4473 7.4564 7.4564 7.8461 7.8461 7.8501 7.8501 8.0422 8.0422 8.0470 8.0470 8.9282 8.9282 8.9609 8.9609 9.5704 9.5704 9.6129 9.6129 10.7367 10.7367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.0000 ( 11794 PWs) bands (ev): -70.1225 -70.1225 -70.1193 -70.1193 -39.8989 -39.8989 -39.8907 -39.8907 -38.7632 -38.7632 -38.7503 -38.7503 -38.5961 -38.5961 -38.5947 -38.5947 -19.6268 -19.6268 -19.5973 -19.5973 -4.5516 -4.5516 -4.4969 -4.4969 -3.8468 -3.8468 -3.6079 -3.6079 -3.5825 -3.5825 -3.3430 -3.3430 -1.4514 -1.4514 -1.1986 -1.1986 4.3959 4.3959 4.5940 4.5940 5.7873 5.7873 5.8264 5.8264 5.8626 5.8626 6.0214 6.0214 7.2269 7.2269 7.3971 7.3971 7.6702 7.6702 7.7141 7.7141 8.1044 8.1044 8.3355 8.3355 8.6820 8.6820 8.8491 8.8491 9.3375 9.3375 9.5079 9.5079 10.6683 10.6683 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1788 ( 11797 PWs) bands (ev): -70.1214 -70.1214 -70.1204 -70.1204 -39.8989 -39.8989 -39.8907 -39.8907 -38.7632 -38.7632 -38.7503 -38.7503 -38.5961 -38.5961 -38.5947 -38.5947 -19.6267 -19.6267 -19.5974 -19.5974 -4.5526 -4.5526 -4.4990 -4.4990 -3.8583 -3.8583 -3.6117 -3.6117 -3.5729 -3.5729 -3.3427 -3.3427 -1.3979 -1.3979 -1.2207 -1.2207 4.2958 4.2958 4.5808 4.5808 5.6317 5.6317 5.8654 5.8654 5.8909 5.8909 6.0290 6.0290 7.2370 7.2370 7.5418 7.5418 7.6631 7.6631 7.7337 7.7337 8.1055 8.1055 8.3327 8.3327 8.7005 8.7005 8.8731 8.8731 9.3299 9.3299 9.4963 9.4963 10.7261 10.7261 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 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1788 ( 11797 PWs) bands (ev): -70.1214 -70.1214 -70.1204 -70.1204 -39.8989 -39.8989 -39.8907 -39.8907 -38.7632 -38.7632 -38.7503 -38.7503 -38.5961 -38.5961 -38.5947 -38.5947 -19.6267 -19.6267 -19.5974 -19.5974 -4.5526 -4.5526 -4.4990 -4.4990 -3.8583 -3.8583 -3.6117 -3.6117 -3.5729 -3.5729 -3.3427 -3.3427 -1.3979 -1.3979 -1.2207 -1.2207 4.2958 4.2958 4.5808 4.5808 5.6317 5.6317 5.8654 5.8654 5.8909 5.8909 6.0290 6.0290 7.2370 7.2370 7.5418 7.5418 7.6631 7.6631 7.7337 7.7337 8.1055 8.1055 8.3327 8.3327 8.7005 8.7005 8.8731 8.8731 9.3299 9.3299 9.4963 9.4963 10.7261 10.7261 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 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1788 ( 11778 PWs) bands (ev): -70.1201 -70.1201 -70.1201 -70.1201 -39.8950 -39.8950 -39.8949 -39.8949 -38.7570 -38.7570 -38.7570 -38.7570 -38.5951 -38.5951 -38.5951 -38.5951 -19.6085 -19.6085 -19.6085 -19.6085 -4.5595 -4.5595 -4.5293 -4.5293 -3.8346 -3.8346 -3.6418 -3.6418 -3.5476 -3.5476 -3.3781 -3.3781 -1.2895 -1.2895 -1.2854 -1.2854 4.2891 4.2891 4.2920 4.2920 5.8628 5.8628 5.8682 5.8682 5.9984 5.9984 6.0018 6.0018 7.3546 7.3546 7.3598 7.3598 7.5977 7.5977 7.6109 7.6109 8.1803 8.1803 8.2051 8.2051 8.6028 8.6028 8.6289 8.6289 9.3820 9.3820 9.4077 9.4077 11.0681 11.0681 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 0.9667 0.9667 0.8239 0.8239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2261 ev ! total energy = -556.13761505 Ry Harris-Foulkes estimate = -556.13761505 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -419.74648691 Ry hartree contribution = 227.40653315 Ry xc contribution = -92.60462823 Ry ewald contribution = -271.19241939 Ry smearing contrib. (-TS) = -0.00061368 Ry convergence has been achieved in 13 iterations Writing output data file RbMnP.save init_run : 3.48s CPU 3.57s WALL ( 1 calls) electrons : 127.65s CPU 128.94s WALL ( 1 calls) Called by init_run: wfcinit : 3.17s CPU 3.20s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 109.26s CPU 110.38s WALL ( 13 calls) sum_band : 16.84s CPU 16.96s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.52s CPU 1.55s WALL ( 14 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.63s WALL ( 918 calls) cegterg : 100.33s CPU 101.27s WALL ( 442 calls) Called by sum_band: sum_band:bec : 1.98s CPU 2.00s WALL ( 442 calls) addusdens : 0.94s CPU 0.96s WALL ( 13 calls) Called by *egterg: h_psi : 68.36s CPU 69.23s WALL ( 1884 calls) s_psi : 4.60s CPU 4.49s WALL ( 1884 calls) g_psi : 0.19s CPU 0.20s WALL ( 1408 calls) cdiaghg : 15.20s CPU 15.39s WALL ( 1850 calls) cegterg:over : 4.67s CPU 4.67s WALL ( 1408 calls) cegterg:upda : 4.13s CPU 4.18s WALL ( 1408 calls) cegterg:last : 1.45s CPU 1.46s WALL ( 442 calls) cdiaghg:chol : 0.92s CPU 0.91s WALL ( 1850 calls) cdiaghg:inve : 0.56s CPU 0.57s WALL ( 1850 calls) cdiaghg:para : 0.98s CPU 1.01s WALL ( 3700 calls) Called by h_psi: h_psi:vloc : 57.42s CPU 58.20s WALL ( 1884 calls) h_psi:vnl : 10.62s CPU 10.72s WALL ( 1884 calls) add_vuspsi : 5.73s CPU 5.75s WALL ( 1884 calls) General routines calbec : 6.71s CPU 6.78s WALL ( 2326 calls) fft : 0.09s CPU 0.08s WALL ( 262 calls) fftw : 65.23s CPU 66.09s WALL ( 386488 calls) Parallel routines fft_scatter : 22.02s CPU 22.21s WALL ( 386750 calls) PWSCF : 2m17.14s CPU 2m20.48s WALL This run was terminated on: 20:49:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=