Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:14:11 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 13 2726 2726 385 Max 51 51 14 2733 2733 392 Sum 3631 3631 999 196471 196471 27985 bravais-lattice index = 14 lattice parameter (alat) = 11.7031 a.u. unit-cell volume = 2032.0388 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.703073 celldm(2)= 1.040853 celldm(3)= 1.217988 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 1.040853 0.000000 ) a(3) = ( 0.000000 0.000000 1.217988 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.960751 -0.000000 ) b(3) = ( 0.000000 0.000000 0.821026 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 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 inv. 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 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2736754), wk = 0.0416667 k( 3) = ( 0.0000000 0.2401877 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2401877 0.2736754), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4803754 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4803754 0.2736754), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2736754), wk = 0.0833333 k( 9) = ( 0.2500000 0.2401877 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2401877 0.2736754), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4803754 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4803754 0.2736754), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2736754), wk = 0.0416667 k( 15) = ( -0.5000000 0.2401877 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2401877 0.2736754), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4803754 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4803754 0.2736754), wk = 0.0416667 k( 19) = ( -0.2500000 0.2401877 0.0000000), wk = 0.0416667 k( 20) = ( -0.2500000 0.2401877 -0.2736754), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 20) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 Dense grid: 196471 G-vectors FFT dimensions: ( 72, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.68 Mb ( 706, 156) NL pseudopotentials 2.93 Mb ( 353, 544) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2728) G-vector shells 0.01 Mb ( 1375) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.72 Mb ( 706, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 2.59 Mb ( 544, 2, 156) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 129.99667, renormalised to 130.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 17.5 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 79.1 secs total energy = -1090.85294231 Ry Harris-Foulkes estimate = -1091.32522586 Ry estimated scf accuracy < 0.82471303 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 3.7 total cpu time spent up to now is 117.3 secs total energy = -1089.10901061 Ry Harris-Foulkes estimate = -1092.74692299 Ry estimated scf accuracy < 28.02696213 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 3.0 total cpu time spent up to now is 149.8 secs total energy = -1091.02259180 Ry Harris-Foulkes estimate = -1091.34323994 Ry estimated scf accuracy < 1.44115075 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 178.6 secs total energy = -1091.09059625 Ry Harris-Foulkes estimate = -1091.20050148 Ry estimated scf accuracy < 0.48956629 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 2.1 total cpu time spent up to now is 205.8 secs total energy = -1090.93201159 Ry Harris-Foulkes estimate = -1091.46599207 Ry estimated scf accuracy < 21.77627089 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 230.8 secs total energy = -1091.14039028 Ry Harris-Foulkes estimate = -1091.16805607 Ry estimated scf accuracy < 0.59352572 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 253.6 secs total energy = -1091.14806765 Ry Harris-Foulkes estimate = -1091.15225895 Ry estimated scf accuracy < 0.07199244 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 277.4 secs total energy = -1091.14879244 Ry Harris-Foulkes estimate = -1091.15040461 Ry estimated scf accuracy < 0.02409104 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 2.5 total cpu time spent up to now is 302.9 secs total energy = -1091.14896736 Ry Harris-Foulkes estimate = -1091.14975901 Ry estimated scf accuracy < 0.00736604 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 3.3 total cpu time spent up to now is 332.0 secs total energy = -1091.14911970 Ry Harris-Foulkes estimate = -1091.15001684 Ry estimated scf accuracy < 0.00446858 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-06, avg # of iterations = 2.4 total cpu time spent up to now is 357.1 secs total energy = -1091.14950283 Ry Harris-Foulkes estimate = -1091.14954877 Ry estimated scf accuracy < 0.00114808 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-07, avg # of iterations = 1.1 total cpu time spent up to now is 380.9 secs total energy = -1091.14951978 Ry Harris-Foulkes estimate = -1091.14953886 Ry estimated scf accuracy < 0.00069546 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 403.9 secs total energy = -1091.14951995 Ry Harris-Foulkes estimate = -1091.14953453 Ry estimated scf accuracy < 0.00027118 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 427.7 secs total energy = -1091.14952216 Ry Harris-Foulkes estimate = -1091.14952865 Ry estimated scf accuracy < 0.00015158 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 451.1 secs total energy = -1091.14952272 Ry Harris-Foulkes estimate = -1091.14952648 Ry estimated scf accuracy < 0.00005690 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 1.8 total cpu time spent up to now is 477.2 secs total energy = -1091.14952271 Ry Harris-Foulkes estimate = -1091.14952906 Ry estimated scf accuracy < 0.00014323 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 500.3 secs total energy = -1091.14952532 Ry Harris-Foulkes estimate = -1091.14952608 Ry estimated scf accuracy < 0.00000827 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 1.6 total cpu time spent up to now is 524.7 secs total energy = -1091.14952565 Ry Harris-Foulkes estimate = -1091.14952627 Ry estimated scf accuracy < 0.00002011 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 549.3 secs total energy = -1091.14952577 Ry Harris-Foulkes estimate = -1091.14952617 Ry estimated scf accuracy < 0.00000487 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 1.0 total cpu time spent up to now is 575.1 secs total energy = -1091.14952593 Ry Harris-Foulkes estimate = -1091.14952611 Ry estimated scf accuracy < 0.00000546 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 1.0 total cpu time spent up to now is 598.5 secs total energy = -1091.14952602 Ry Harris-Foulkes estimate = -1091.14952604 Ry estimated scf accuracy < 0.00000049 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 1.8 total cpu time spent up to now is 623.6 secs total energy = -1091.14952603 Ry Harris-Foulkes estimate = -1091.14952604 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 3.1 total cpu time spent up to now is 654.8 secs total energy = -1091.14952604 Ry Harris-Foulkes estimate = -1091.14952604 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 680.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24555 PWs) bands (ev): -70.7859 -70.7859 -70.7837 -70.7837 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.8191 -7.8191 -7.3156 -7.3156 -6.2738 -6.2738 -6.2489 -6.2489 -6.1593 -6.1593 -6.0261 -6.0261 -5.9630 -5.9630 -5.9554 -5.9554 -1.1776 -1.1776 -0.6655 -0.6655 0.8999 0.8999 1.3843 1.3843 1.4321 1.4321 1.6504 1.6504 1.8263 1.8263 1.9525 1.9525 2.3871 2.3871 2.4748 2.4748 2.7190 2.7190 2.8893 2.8893 3.0259 3.0259 3.2160 3.2160 3.2283 3.2283 3.2626 3.2626 3.4945 3.4945 3.5080 3.5080 3.5128 3.5128 3.5803 3.5803 3.5960 3.5960 3.7384 3.7384 3.7675 3.7675 3.9170 3.9170 5.0112 5.0112 5.0363 5.0363 5.1236 5.1236 5.1379 5.1379 5.2066 5.2066 5.2168 5.2168 5.2815 5.2815 5.3449 5.3449 5.3703 5.3703 5.4273 5.4273 5.4919 5.4919 5.5301 5.5301 5.6778 5.6778 5.9190 5.9190 6.0328 6.0328 6.0411 6.0411 6.2288 6.2288 6.3185 6.3185 6.6016 6.6016 6.6392 6.6392 7.2141 7.2141 7.3811 7.3811 7.4900 7.4900 7.5279 7.5279 7.7765 7.7765 7.9886 7.9886 8.0147 8.0147 8.0487 8.0487 8.0959 8.0959 8.1127 8.1127 9.0636 9.0636 9.9567 9.9567 10.3617 10.3617 10.5181 10.5181 10.7802 10.7802 10.8852 10.8852 10.9455 10.9455 11.7049 11.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2737 ( 24566 PWs) bands (ev): -70.7861 -70.7861 -70.7842 -70.7842 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.7065 -7.7065 -7.4555 -7.4553 -6.2559 -6.2548 -6.1845 -6.1841 -6.0836 -6.0810 -6.0656 -6.0638 -6.0604 -6.0596 -5.9879 -5.9865 -1.0089 -1.0087 -0.7507 -0.7507 1.0007 1.0019 1.2176 1.2207 1.4724 1.4738 1.6961 1.6990 1.8980 1.9004 1.9005 1.9036 2.6206 2.6297 2.6855 2.6877 2.8211 2.8221 2.8297 2.8309 3.0673 3.0681 3.1595 3.1667 3.2203 3.2314 3.2367 3.2444 3.2862 3.2995 3.4024 3.4062 3.4570 3.4619 3.5662 3.5697 3.5912 3.5917 3.6293 3.6300 3.6583 3.6601 3.7157 3.7278 4.9831 4.9987 5.0401 5.0693 5.0865 5.1126 5.1210 5.1296 5.1814 5.2103 5.2154 5.2215 5.2781 5.2986 5.3015 5.3330 5.3722 5.4395 5.4533 5.5045 5.5362 5.6412 5.6846 5.7489 5.7681 5.7851 5.8751 5.9243 6.0284 6.0519 6.1153 6.1365 6.2070 6.2309 6.2549 6.2902 6.2938 6.3008 6.3725 6.4172 7.2245 7.2350 7.3868 7.3910 7.4655 7.5159 7.5281 7.5532 7.6815 7.7274 7.7525 7.7565 7.7668 7.7684 7.8839 7.9097 7.9787 7.9820 8.0487 8.0562 9.8159 9.8171 10.3591 10.3628 10.5619 10.5622 10.7778 10.7802 10.9501 10.9637 11.1014 11.1021 11.1918 11.1995 11.2058 11.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7320 0.0852 0.0146 0.0109 0.0051 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2402-0.0000 ( 24549 PWs) bands (ev): -70.7858 -70.7858 -70.7837 -70.7837 -40.5794 -40.5794 -40.5792 -40.5792 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.7296 -7.7296 -7.3476 -7.3472 -6.3538 -6.3529 -6.2603 -6.2602 -6.1646 -6.1631 -6.0239 -6.0215 -5.9742 -5.9735 -5.9706 -5.9701 -1.0676 -1.0670 -0.6915 -0.6911 1.0317 1.0330 1.4500 1.4529 1.4653 1.4666 1.4706 1.4727 1.7729 1.7730 1.8828 1.8897 2.3425 2.3494 2.5804 2.5955 2.6625 2.6679 2.8374 2.8399 3.1842 3.1886 3.1970 3.1975 3.3225 3.3228 3.3270 3.3306 3.3796 3.3864 3.4945 3.5072 3.5194 3.5289 3.5433 3.5560 3.6126 3.6184 3.7284 3.7332 3.7817 3.7836 3.9336 3.9352 5.0110 5.0192 5.0460 5.0604 5.0831 5.1341 5.1384 5.1572 5.2031 5.2193 5.2212 5.2272 5.2506 5.2688 5.3605 5.3662 5.3730 5.3951 5.4132 5.4170 5.4681 5.4912 5.5616 5.5820 5.6816 5.7061 5.8792 5.8888 5.9058 5.9385 6.1394 6.1655 6.1832 6.2043 6.3416 6.3623 6.5644 6.5811 6.6304 6.6313 7.1697 7.1763 7.4127 7.4226 7.4921 7.5064 7.5278 7.5412 7.6673 7.6677 7.8579 7.8608 7.8950 7.9021 7.9665 7.9744 8.0063 8.0087 8.1036 8.1129 9.7311 9.7352 10.2232 10.2248 10.4478 10.4550 10.5384 10.5409 10.5812 10.5851 10.8276 10.8304 11.0783 11.0802 11.3208 11.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8856 0.8828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2402 0.2737 ( 24555 PWs) bands (ev): -70.7859 -70.7859 -70.7840 -70.7840 -40.5794 -40.5794 -40.5793 -40.5792 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.6326 -7.6326 -7.4368 -7.4365 -6.3629 -6.3622 -6.2768 -6.2754 -6.1483 -6.1452 -6.0414 -6.0371 -5.9945 -5.9914 -5.9732 -5.9697 -0.9231 -0.9222 -0.7349 -0.7340 1.1327 1.1330 1.2924 1.2941 1.5019 1.5064 1.6894 1.6903 1.8096 1.8103 1.9024 1.9086 2.4217 2.4291 2.6083 2.6151 2.7494 2.7553 2.8661 2.8746 2.9719 2.9776 3.0660 3.0664 3.2262 3.2312 3.3527 3.3672 3.3721 3.3852 3.4479 3.4695 3.4871 3.4961 3.5388 3.5441 3.5480 3.5610 3.5891 3.5952 3.7764 3.7864 3.8131 3.8163 4.9615 4.9927 5.0054 5.0496 5.0968 5.1085 5.1256 5.1388 5.1614 5.1974 5.2018 5.2207 5.2582 5.2910 5.3357 5.3589 5.3727 5.4439 5.5224 5.5438 5.5737 5.6611 5.6711 5.7031 5.7624 5.8074 5.8847 5.9139 5.9609 5.9858 6.1096 6.1468 6.1893 6.2201 6.2677 6.2865 6.3574 6.3749 6.4261 6.4461 7.2247 7.2379 7.3895 7.3975 7.4557 7.4713 7.4989 7.5133 7.6280 7.6382 7.7358 7.7555 7.7714 7.7863 7.8559 7.8629 7.9908 7.9928 8.0547 8.0684 10.1200 10.1216 10.3397 10.3455 10.3965 10.4026 10.6004 10.6067 10.9742 10.9830 11.0514 11.0523 11.2172 11.2268 11.4636 11.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9850 0.0480 0.0117 0.0037 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4804 0.0000 ( 24562 PWs) bands (ev): -70.7867 -70.7867 -70.7833 -70.7833 -40.5794 -40.5794 -40.5792 -40.5792 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.5588 -7.5588 -7.4650 -7.4650 -6.4449 -6.4449 -6.2458 -6.2458 -6.1254 -6.1254 -6.0643 -6.0643 -5.9953 -5.9953 -5.9807 -5.9807 -0.8877 -0.8877 -0.7964 -0.7964 1.2686 1.2686 1.2764 1.2764 1.2873 1.2873 1.6696 1.6696 1.7362 1.7362 2.0252 2.0252 2.4304 2.4304 2.5560 2.5560 2.6651 2.6651 2.8101 2.8101 2.8322 2.8322 2.9314 2.9314 3.3587 3.3587 3.4304 3.4304 3.5196 3.5196 3.5343 3.5343 3.5495 3.5495 3.5948 3.5948 3.7291 3.7291 3.7343 3.7343 3.7915 3.7915 3.9561 3.9561 4.9833 4.9833 5.0575 5.0575 5.0860 5.0860 5.1395 5.1395 5.2116 5.2116 5.2247 5.2247 5.2409 5.2409 5.3555 5.3555 5.4141 5.4141 5.4197 5.4197 5.5614 5.5614 5.6841 5.6841 5.7223 5.7223 5.7981 5.7981 5.8386 5.8386 6.0763 6.0763 6.3500 6.3500 6.4684 6.4684 6.4997 6.4997 6.5997 6.5997 7.1053 7.1053 7.3732 7.3732 7.4159 7.4159 7.4785 7.4785 7.5351 7.5351 7.8270 7.8270 7.9343 7.9343 7.9577 7.9577 7.9842 7.9842 8.2124 8.2124 10.1477 10.1477 10.1551 10.1551 10.4121 10.4121 10.4907 10.4907 10.5887 10.5887 10.9841 10.9841 11.0636 11.0636 11.0685 11.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4804 0.2737 ( 24566 PWs) bands (ev): -70.7862 -70.7862 -70.7842 -70.7842 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.5091 -7.5089 -7.4584 -7.4581 -6.4724 -6.4724 -6.3860 -6.3852 -6.0662 -6.0640 -6.0506 -6.0489 -5.9947 -5.9919 -5.9873 -5.9851 -0.8018 -0.8013 -0.7607 -0.7591 1.2992 1.3026 1.3241 1.3258 1.5083 1.5149 1.6542 1.6614 1.8609 1.8669 2.0354 2.0465 2.2543 2.2594 2.4390 2.4434 2.6227 2.6286 2.7373 2.7414 2.8964 2.9065 2.9809 2.9825 3.3539 3.3575 3.3875 3.3925 3.4076 3.4213 3.4748 3.4868 3.5323 3.5384 3.5516 3.5556 3.5966 3.6005 3.6098 3.6218 3.8323 3.8331 3.8776 3.8845 4.9454 4.9610 4.9944 5.0415 5.0620 5.0903 5.1075 5.1170 5.1776 5.1793 5.1998 5.2170 5.2360 5.2849 5.3210 5.3675 5.3876 5.4614 5.5856 5.6199 5.6255 5.6698 5.6851 5.6935 5.7819 5.7894 5.8860 5.8938 5.9027 5.9140 6.0895 6.1261 6.2053 6.2408 6.3077 6.3099 6.3606 6.3608 6.5333 6.5511 7.2529 7.2691 7.3738 7.3802 7.4663 7.4846 7.4910 7.4952 7.5343 7.5546 7.7200 7.7313 7.7534 7.7919 7.8068 7.8131 7.9756 7.9790 8.0407 8.0527 10.3019 10.3074 10.3230 10.3272 10.3554 10.3745 10.5100 10.5124 11.0333 11.0437 11.1498 11.1562 11.5093 11.5095 11.5610 11.5640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1390 0.0655 0.0136 0.0008 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 24563 PWs) bands (ev): -70.7863 -70.7863 -70.7836 -70.7836 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.7178 -7.7178 -7.3341 -7.3341 -6.2943 -6.2943 -6.2255 -6.2255 -6.1470 -6.1470 -6.0639 -6.0639 -6.0426 -6.0426 -6.0047 -6.0047 -1.1198 -1.1198 -0.6999 -0.6999 1.0606 1.0606 1.3943 1.3943 1.4004 1.4004 1.6003 1.6003 1.6788 1.6788 1.8328 1.8328 2.3727 2.3727 2.5299 2.5299 2.6428 2.6428 2.8499 2.8499 3.1234 3.1234 3.1777 3.1777 3.2008 3.2008 3.3891 3.3891 3.5017 3.5017 3.5128 3.5128 3.5580 3.5581 3.5950 3.5950 3.6002 3.6002 3.8234 3.8235 3.8366 3.8366 3.9245 3.9245 5.0501 5.0501 5.0785 5.0785 5.1241 5.1241 5.1739 5.1739 5.1996 5.1996 5.2456 5.2456 5.3134 5.3134 5.3433 5.3433 5.4317 5.4317 5.4762 5.4762 5.5110 5.5110 5.5701 5.5701 5.7834 5.7834 5.8615 5.8615 5.9786 5.9786 6.1489 6.1489 6.2395 6.2395 6.2968 6.2968 6.5737 6.5737 6.6096 6.6096 7.2364 7.2364 7.2659 7.2659 7.5095 7.5095 7.6470 7.6470 7.7729 7.7729 7.8218 7.8218 7.8768 7.8768 8.0013 8.0013 8.0374 8.0374 8.0899 8.0899 9.7465 9.7465 9.8086 9.8086 10.1493 10.1493 10.4376 10.4376 10.6653 10.6653 11.1263 11.1263 11.1959 11.1959 11.2044 11.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9718 0.9718 0.0033 0.0033 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2737 ( 24556 PWs) bands (ev): -70.7858 -70.7858 -70.7840 -70.7840 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.6202 -7.6200 -7.4230 -7.4229 -6.3333 -6.3318 -6.2006 -6.1980 -6.1648 -6.1645 -6.0639 -6.0624 -6.0552 -6.0540 -6.0085 -6.0073 -0.9769 -0.9765 -0.7651 -0.7645 1.1378 1.1403 1.2839 1.2870 1.5360 1.5370 1.6836 1.6838 1.7879 1.7889 1.8836 1.8839 2.3816 2.3833 2.4921 2.4977 2.7838 2.7850 2.8058 2.8082 2.9587 2.9604 2.9744 2.9845 3.2795 3.2853 3.3512 3.3557 3.4143 3.4155 3.4230 3.4238 3.5747 3.5752 3.5981 3.6048 3.6174 3.6224 3.6795 3.6881 3.7829 3.7925 3.8919 3.8986 5.0076 5.0464 5.0755 5.0880 5.1094 5.1374 5.1396 5.1763 5.1877 5.2165 5.2415 5.2507 5.2992 5.3211 5.3345 5.3903 5.4578 5.4613 5.4885 5.5465 5.6433 5.6784 5.7102 5.7188 5.7853 5.7981 5.8843 5.8883 6.0009 6.0076 6.0779 6.1168 6.1997 6.2071 6.2411 6.2715 6.3210 6.3231 6.3995 6.4031 7.2557 7.2638 7.3007 7.3070 7.4842 7.4913 7.5040 7.5154 7.7041 7.7225 7.7457 7.7462 7.8372 7.8542 7.8690 7.8715 7.8938 7.8963 7.9471 7.9576 10.1223 10.1250 10.1651 10.1651 10.5676 10.5702 10.8596 10.8617 11.0099 11.0144 11.0343 11.0349 11.1844 11.1883 11.3078 11.3094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3410 0.1185 0.0238 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2402-0.0000 ( 24569 PWs) bands (ev): -70.7861 -70.7861 -70.7842 -70.7842 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.6356 -7.6355 -7.3397 -7.3393 -6.3624 -6.3615 -6.2150 -6.2149 -6.2144 -6.2140 -6.0868 -6.0851 -6.0312 -6.0309 -6.0095 -6.0093 -1.0163 -1.0161 -0.7074 -0.7063 1.1978 1.1981 1.2880 1.2896 1.4359 1.4394 1.5571 1.5576 1.5704 1.5746 1.7613 1.7642 2.4912 2.4984 2.6991 2.7084 2.7324 2.7339 2.8198 2.8306 3.0173 3.0262 3.0767 3.0769 3.2832 3.2847 3.4365 3.4457 3.4808 3.4885 3.5115 3.5138 3.5276 3.5328 3.5381 3.5556 3.6954 3.6996 3.8128 3.8158 3.8233 3.8272 3.9262 3.9293 5.0407 5.0422 5.0704 5.0778 5.1318 5.1412 5.1729 5.1772 5.2019 5.2048 5.2360 5.2406 5.2905 5.3012 5.3385 5.3639 5.4093 5.4428 5.4656 5.4749 5.5469 5.5543 5.5998 5.6471 5.7566 5.7872 5.8903 5.9384 5.9854 6.0359 6.1190 6.1275 6.1398 6.1492 6.2790 6.3044 6.5404 6.5570 6.5811 6.5847 7.2205 7.2211 7.2893 7.2933 7.5184 7.5313 7.6157 7.6197 7.7001 7.7057 7.7759 7.7837 7.8340 7.8342 7.8938 7.8993 7.9431 7.9440 8.0500 8.0593 9.8729 9.8729 10.0636 10.0663 10.3710 10.3744 10.5167 10.5202 10.7189 10.7218 10.8566 10.8567 10.9069 10.9083 11.0223 11.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9961 0.4097 0.3157 0.0026 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2402 0.2737 ( 24545 PWs) bands (ev): -70.7857 -70.7857 -70.7837 -70.7837 -40.5794 -40.5794 -40.5792 -40.5792 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.5523 -7.5521 -7.3988 -7.3985 -6.3197 -6.3193 -6.2941 -6.2927 -6.2101 -6.2090 -6.1271 -6.1247 -6.0285 -6.0263 -6.0087 -6.0066 -0.8860 -0.8851 -0.7303 -0.7289 1.2207 1.2218 1.3556 1.3575 1.5134 1.5149 1.6046 1.6143 1.7798 1.7843 1.8567 1.8608 2.3568 2.3638 2.5062 2.5141 2.6782 2.6814 2.8152 2.8216 2.9598 2.9728 2.9959 3.0063 3.2504 3.2565 3.3755 3.3837 3.4033 3.4153 3.4635 3.4786 3.5351 3.5370 3.5745 3.5808 3.6646 3.6702 3.7172 3.7248 3.8194 3.8281 3.9091 3.9177 4.9930 5.0045 5.0527 5.0726 5.1274 5.1415 5.1542 5.1581 5.1730 5.1992 5.2232 5.2423 5.3055 5.3094 5.3402 5.3754 5.4338 5.4670 5.5567 5.5684 5.6514 5.6787 5.7037 5.7426 5.7905 5.8287 5.8860 5.9292 6.0202 6.0357 6.0929 6.1197 6.1690 6.1854 6.2066 6.2287 6.3106 6.3541 6.4120 6.4441 7.2580 7.2694 7.3106 7.3193 7.4437 7.4509 7.4755 7.4893 7.6717 7.6957 7.7034 7.7220 7.8147 7.8211 7.8741 7.8827 7.8996 7.9117 7.9806 8.0015 9.9349 9.9383 10.3332 10.3384 10.4995 10.5033 10.6665 10.6686 10.8045 10.8076 10.9875 10.9945 11.2138 11.2171 11.4006 11.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8488 0.4899 0.3536 0.1224 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4804 0.0000 ( 24586 PWs) bands (ev): -70.7867 -70.7867 -70.7843 -70.7843 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.4863 -7.4863 -7.4106 -7.4106 -6.4437 -6.4437 -6.2449 -6.2449 -6.2031 -6.2031 -6.1179 -6.1179 -6.0318 -6.0318 -6.0149 -6.0149 -0.8568 -0.8568 -0.7853 -0.7853 1.1128 1.1128 1.3730 1.3730 1.4099 1.4099 1.4852 1.4852 1.7933 1.7933 1.8488 1.8488 2.5283 2.5283 2.6213 2.6213 2.6482 2.6482 2.7179 2.7179 2.9335 2.9335 3.0301 3.0301 3.4036 3.4036 3.4922 3.4922 3.5037 3.5037 3.5371 3.5371 3.5533 3.5533 3.5863 3.5863 3.7706 3.7706 3.7833 3.7833 3.8145 3.8145 3.9285 3.9285 4.9959 4.9959 5.0801 5.0802 5.1316 5.1316 5.1747 5.1747 5.1938 5.1938 5.2216 5.2217 5.2854 5.2854 5.3589 5.3589 5.4392 5.4392 5.4984 5.4984 5.5900 5.5900 5.6648 5.6648 5.7446 5.7446 5.8815 5.8815 6.0448 6.0448 6.1410 6.1410 6.2524 6.2524 6.3437 6.3437 6.4587 6.4587 6.5197 6.5197 7.1793 7.1793 7.2679 7.2679 7.4267 7.4267 7.5529 7.5529 7.7009 7.7010 7.7319 7.7320 7.8548 7.8549 7.8854 7.8855 7.9079 7.9080 8.1050 8.1050 9.9217 9.9217 9.9326 9.9326 10.3509 10.3509 10.3845 10.3845 10.4167 10.4167 10.7609 10.7609 11.0169 11.0169 11.1802 11.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3951 0.3935 0.0627 0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4804 0.2737 ( 24556 PWs) bands (ev): -70.7859 -70.7859 -70.7841 -70.7841 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.4442 -7.4441 -7.4039 -7.4036 -6.4282 -6.4282 -6.3314 -6.3309 -6.1744 -6.1731 -6.1337 -6.1329 -6.0477 -6.0459 -6.0414 -6.0399 -0.7649 -0.7646 -0.7323 -0.7310 1.2566 1.2596 1.3490 1.3501 1.6208 1.6262 1.6385 1.6427 1.8003 1.8038 1.8798 1.8799 2.2759 2.2841 2.3111 2.3126 2.6789 2.6889 2.7380 2.7453 2.9292 2.9334 3.0443 3.0452 3.3657 3.3765 3.4121 3.4244 3.4432 3.4440 3.4826 3.4859 3.5128 3.5207 3.5272 3.5308 3.6671 3.6722 3.7104 3.7146 3.8930 3.8988 3.9230 3.9242 4.9745 4.9854 5.0322 5.0513 5.1023 5.1230 5.1261 5.1549 5.1682 5.1752 5.2198 5.2284 5.2784 5.3137 5.3516 5.3574 5.4596 5.4858 5.5426 5.5793 5.6866 5.6898 5.7046 5.7363 5.8006 5.8099 5.9110 5.9293 6.0264 6.0295 6.1218 6.1324 6.2052 6.2307 6.2374 6.2604 6.3153 6.3180 6.4120 6.4413 7.2736 7.2851 7.3164 7.3181 7.4437 7.4557 7.4657 7.4909 7.5992 7.6229 7.6469 7.6551 7.8383 7.8423 7.8588 7.8792 7.9251 7.9396 7.9614 7.9708 10.0428 10.0473 10.1228 10.1299 10.4041 10.4051 10.4636 10.4662 10.8264 10.8281 10.9154 10.9184 11.3181 11.3212 11.4305 11.4354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9951 0.9721 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 24554 PWs) bands (ev): -70.7857 -70.7857 -70.7839 -70.7839 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.4870 -7.4870 -7.4870 -7.4870 -6.2578 -6.2578 -6.2578 -6.2578 -6.1121 -6.1121 -6.1121 -6.1121 -6.0911 -6.0911 -6.0911 -6.0911 -0.9156 -0.9156 -0.9156 -0.9156 1.2465 1.2465 1.2465 1.2465 1.4654 1.4654 1.4654 1.4654 1.8271 1.8271 1.8271 1.8271 2.4307 2.4307 2.4307 2.4307 2.6810 2.6810 2.6810 2.6810 2.9929 2.9929 2.9929 2.9929 3.3582 3.3582 3.3582 3.3582 3.5634 3.5634 3.5634 3.5634 3.5907 3.5907 3.5907 3.5907 3.8267 3.8267 3.8267 3.8267 3.9017 3.9017 3.9017 3.9017 5.0510 5.0510 5.0510 5.0510 5.1450 5.1450 5.1450 5.1450 5.2514 5.2514 5.2514 5.2514 5.3287 5.3287 5.3287 5.3287 5.4568 5.4568 5.4569 5.4569 5.6167 5.6167 5.6168 5.6168 5.8917 5.8917 5.8917 5.8917 6.1546 6.1546 6.1546 6.1546 6.2920 6.2920 6.2920 6.2920 6.5625 6.5625 6.5625 6.5625 7.1763 7.1763 7.1764 7.1764 7.4529 7.4529 7.4534 7.4534 7.8408 7.8408 7.8410 7.8410 8.0026 8.0026 8.0027 8.0027 8.0356 8.0356 8.0356 8.0356 9.7774 9.7774 9.7774 9.7774 10.3612 10.3612 10.3612 10.3612 10.8656 10.8656 10.8656 10.8656 11.0910 11.0910 11.0911 11.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.2737 ( 24560 PWs) bands (ev): -70.7858 -70.7858 -70.7840 -70.7840 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.4551 -7.4551 -7.4548 -7.4548 -6.3763 -6.3763 -6.3754 -6.3754 -6.0963 -6.0963 -6.0938 -6.0938 -6.0415 -6.0415 -6.0380 -6.0380 -0.8733 -0.8733 -0.8721 -0.8721 1.2730 1.2730 1.2758 1.2758 1.6364 1.6365 1.6459 1.6459 1.9158 1.9158 1.9203 1.9203 2.2685 2.2685 2.2734 2.2734 2.6952 2.6952 2.7074 2.7075 2.8228 2.8229 2.8414 2.8414 3.3782 3.3782 3.3830 3.3831 3.4746 3.4746 3.4851 3.4852 3.5809 3.5809 3.5962 3.5962 3.6849 3.6849 3.6918 3.6918 3.9922 3.9922 4.0018 4.0018 5.0066 5.0066 5.0653 5.0653 5.1535 5.1535 5.1823 5.1823 5.2167 5.2167 5.2607 5.2607 5.3185 5.3185 5.3454 5.3454 5.5346 5.5346 5.6001 5.6001 5.7129 5.7129 5.7724 5.7724 5.8420 5.8420 5.8909 5.8909 6.0285 6.0285 6.0614 6.0614 6.2023 6.2023 6.2369 6.2369 6.3739 6.3739 6.4336 6.4336 7.2047 7.2048 7.2198 7.2199 7.4290 7.4294 7.4405 7.4410 7.6487 7.6488 7.6888 7.6888 7.8045 7.8045 7.8444 7.8444 8.0620 8.0621 8.0628 8.0629 10.2447 10.2447 10.2521 10.2521 10.4482 10.4483 10.4505 10.4505 11.1218 11.1218 11.1262 11.1262 11.4718 11.4718 11.4818 11.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9681 0.9680 0.6153 0.6149 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2402 0.0000 ( 24566 PWs) bands (ev): -70.7860 -70.7860 -70.7841 -70.7841 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.4349 -7.4349 -7.4346 -7.4346 -6.3342 -6.3342 -6.3339 -6.3339 -6.1086 -6.1086 -6.1086 -6.1085 -6.1033 -6.1033 -6.1030 -6.1030 -0.8550 -0.8550 -0.8544 -0.8544 1.2431 1.2431 1.2438 1.2438 1.3458 1.3458 1.3468 1.3469 1.8505 1.8505 1.8549 1.8549 2.6451 2.6451 2.6528 2.6528 2.6914 2.6914 2.6986 2.6986 2.9343 2.9343 2.9415 2.9415 3.4229 3.4229 3.4305 3.4305 3.5320 3.5320 3.5338 3.5338 3.5630 3.5630 3.5784 3.5784 3.8187 3.8188 3.8191 3.8191 3.8842 3.8843 3.8902 3.8903 5.0314 5.0314 5.0526 5.0527 5.1485 5.1485 5.1600 5.1600 5.2474 5.2474 5.2614 5.2614 5.3112 5.3112 5.3314 5.3314 5.4508 5.4508 5.4599 5.4599 5.6973 5.6973 5.7425 5.7425 5.8389 5.8390 5.8561 5.8561 6.1594 6.1594 6.1873 6.1874 6.1895 6.1895 6.2014 6.2014 6.5165 6.5166 6.5271 6.5271 7.2134 7.2134 7.2172 7.2173 7.4633 7.4637 7.4683 7.4687 7.6722 7.6724 7.6763 7.6765 7.9621 7.9622 7.9657 7.9657 8.0034 8.0035 8.0036 8.0037 9.9537 9.9538 9.9549 9.9549 10.4880 10.4881 10.4885 10.4886 10.6734 10.6734 10.6734 10.6734 11.0276 11.0276 11.0277 11.0277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8436 0.8415 0.8002 0.7977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2402 0.2737 ( 24538 PWs) bands (ev): -70.7854 -70.7854 -70.7836 -70.7836 -40.5794 -40.5794 -40.5792 -40.5792 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.4082 -7.4082 -7.4078 -7.4078 -6.3471 -6.3470 -6.3463 -6.3463 -6.1825 -6.1825 -6.1811 -6.1811 -6.0685 -6.0685 -6.0659 -6.0659 -0.7937 -0.7937 -0.7921 -0.7921 1.2618 1.2618 1.2655 1.2655 1.5645 1.5645 1.5759 1.5759 1.9262 1.9262 1.9306 1.9306 2.3631 2.3631 2.3707 2.3708 2.6493 2.6493 2.6572 2.6572 2.8842 2.8842 2.8955 2.8955 3.3896 3.3896 3.4002 3.4002 3.4668 3.4668 3.4810 3.4810 3.5735 3.5735 3.5905 3.5905 3.7247 3.7247 3.7291 3.7291 3.9616 3.9616 3.9704 3.9704 4.9980 4.9980 5.0410 5.0410 5.1376 5.1376 5.1980 5.1980 5.2071 5.2071 5.2387 5.2388 5.3085 5.3085 5.3430 5.3430 5.5419 5.5419 5.6202 5.6202 5.7448 5.7448 5.7623 5.7623 5.8585 5.8585 5.9052 5.9052 6.0295 6.0295 6.0549 6.0549 6.1986 6.1986 6.2499 6.2500 6.3393 6.3394 6.3737 6.3737 7.2415 7.2416 7.2629 7.2630 7.4223 7.4225 7.4359 7.4362 7.6466 7.6466 7.6724 7.6725 7.7808 7.7809 7.7941 7.7941 8.0224 8.0224 8.0271 8.0271 10.1462 10.1462 10.1511 10.1511 10.5384 10.5384 10.5428 10.5428 10.9162 10.9162 10.9224 10.9224 11.3244 11.3244 11.3274 11.3274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9726 0.9725 0.8414 0.8410 0.0018 0.0018 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4804 0.0000 ( 24540 PWs) bands (ev): -70.7854 -70.7854 -70.7836 -70.7836 -40.5794 -40.5794 -40.5792 -40.5792 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.3739 -7.3739 -7.3739 -7.3739 -6.4257 -6.4257 -6.4256 -6.4256 -6.1074 -6.1074 -6.1074 -6.1074 -6.1048 -6.1048 -6.1048 -6.1048 -0.8034 -0.8034 -0.8034 -0.8034 1.0824 1.0824 1.0824 1.0824 1.4905 1.4905 1.4906 1.4906 2.0250 2.0250 2.0250 2.0250 2.3307 2.3307 2.3307 2.3307 2.7908 2.7908 2.7908 2.7908 3.0679 3.0679 3.0679 3.0679 3.4983 3.4983 3.4983 3.4983 3.5199 3.5199 3.5199 3.5199 3.5706 3.5706 3.5707 3.5707 3.8050 3.8050 3.8050 3.8050 3.8634 3.8634 3.8635 3.8635 5.0251 5.0251 5.0251 5.0251 5.1583 5.1583 5.1584 5.1584 5.2471 5.2471 5.2471 5.2471 5.3137 5.3137 5.3137 5.3137 5.4587 5.4587 5.4587 5.4587 5.7930 5.7930 5.7931 5.7931 5.8445 5.8445 5.8445 5.8445 6.0926 6.0926 6.0927 6.0927 6.2751 6.2751 6.2751 6.2751 6.4381 6.4381 6.4382 6.4382 7.2270 7.2270 7.2271 7.2271 7.4556 7.4556 7.4561 7.4561 7.6512 7.6512 7.6515 7.6515 7.9230 7.9230 7.9230 7.9230 7.9819 7.9819 7.9820 7.9820 9.9341 9.9341 9.9341 9.9341 10.2314 10.2314 10.2314 10.2314 10.5922 10.5922 10.5923 10.5923 11.0854 11.0854 11.0854 11.0854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9618 0.9618 0.9612 0.9612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4804 0.2737 ( 24520 PWs) bands (ev): -70.7851 -70.7851 -70.7833 -70.7833 -40.5794 -40.5794 -40.5792 -40.5792 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.3545 -7.3545 -7.3542 -7.3542 -6.3526 -6.3525 -6.3514 -6.3514 -6.1957 -6.1956 -6.1944 -6.1944 -6.1396 -6.1396 -6.1390 -6.1390 -0.7162 -0.7162 -0.7153 -0.7153 1.2017 1.2017 1.2035 1.2035 1.6089 1.6089 1.6173 1.6173 2.0409 2.0410 2.0453 2.0453 2.1807 2.1807 2.1865 2.1865 2.6827 2.6827 2.6884 2.6884 3.0016 3.0016 3.0079 3.0079 3.4123 3.4123 3.4211 3.4211 3.4693 3.4693 3.4779 3.4779 3.5320 3.5320 3.5417 3.5417 3.7651 3.7651 3.7782 3.7782 3.9300 3.9300 3.9385 3.9385 5.0002 5.0002 5.0297 5.0297 5.0968 5.0968 5.1562 5.1563 5.2074 5.2074 5.2369 5.2369 5.2819 5.2819 5.3402 5.3402 5.5674 5.5674 5.5960 5.5960 5.7452 5.7452 5.8212 5.8212 5.9003 5.9003 5.9427 5.9427 5.9898 5.9898 6.0300 6.0301 6.1577 6.1577 6.2250 6.2250 6.3680 6.3681 6.3748 6.3748 7.2653 7.2653 7.2841 7.2842 7.4497 7.4499 7.4714 7.4717 7.5715 7.5716 7.6141 7.6141 7.7558 7.7560 7.7803 7.7804 8.0029 8.0030 8.0055 8.0056 10.1739 10.1739 10.1801 10.1801 10.3028 10.3028 10.3105 10.3105 11.0350 11.0350 11.0408 11.0408 11.3602 11.3602 11.3645 11.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.0114 0.0113 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2402 0.0000 ( 24569 PWs) bands (ev): -70.7861 -70.7861 -70.7842 -70.7842 -40.5794 -40.5794 -40.5793 -40.5793 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.6356 -7.6355 -7.3397 -7.3393 -6.3624 -6.3615 -6.2150 -6.2149 -6.2144 -6.2140 -6.0868 -6.0851 -6.0312 -6.0309 -6.0095 -6.0093 -1.0163 -1.0161 -0.7074 -0.7063 1.1978 1.1981 1.2880 1.2896 1.4359 1.4394 1.5571 1.5576 1.5704 1.5746 1.7613 1.7642 2.4912 2.4984 2.6991 2.7084 2.7324 2.7339 2.8198 2.8307 3.0173 3.0262 3.0767 3.0769 3.2832 3.2847 3.4365 3.4457 3.4808 3.4885 3.5115 3.5138 3.5276 3.5328 3.5381 3.5556 3.6954 3.6996 3.8128 3.8158 3.8233 3.8272 3.9263 3.9293 5.0406 5.0422 5.0704 5.0778 5.1318 5.1412 5.1729 5.1772 5.2019 5.2047 5.2360 5.2406 5.2905 5.3012 5.3385 5.3639 5.4093 5.4428 5.4656 5.4749 5.5469 5.5543 5.5998 5.6471 5.7567 5.7872 5.8903 5.9384 5.9854 6.0359 6.1190 6.1275 6.1398 6.1491 6.2790 6.3044 6.5404 6.5570 6.5811 6.5848 7.2205 7.2211 7.2893 7.2933 7.5186 7.5316 7.6155 7.6195 7.7002 7.7058 7.7758 7.7835 7.8340 7.8342 7.8939 7.8994 7.9432 7.9440 8.0500 8.0593 9.8729 9.8729 10.0637 10.0663 10.3710 10.3744 10.5167 10.5202 10.7190 10.7218 10.8566 10.8567 10.9068 10.9083 11.0223 11.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9962 0.4086 0.3145 0.0027 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2402-0.2737 ( 24545 PWs) bands (ev): -70.7857 -70.7857 -70.7837 -70.7837 -40.5794 -40.5794 -40.5792 -40.5792 -39.4035 -39.4035 -39.4033 -39.4033 -39.3517 -39.3517 -39.3516 -39.3516 -7.5523 -7.5521 -7.3988 -7.3985 -6.3198 -6.3193 -6.2941 -6.2927 -6.2101 -6.2090 -6.1271 -6.1247 -6.0285 -6.0263 -6.0087 -6.0066 -0.8860 -0.8851 -0.7303 -0.7289 1.2207 1.2219 1.3555 1.3575 1.5134 1.5148 1.6046 1.6144 1.7798 1.7843 1.8568 1.8608 2.3568 2.3638 2.5062 2.5141 2.6782 2.6813 2.8152 2.8216 2.9598 2.9728 2.9959 3.0063 3.2504 3.2565 3.3755 3.3837 3.4033 3.4153 3.4635 3.4786 3.5351 3.5370 3.5745 3.5808 3.6646 3.6701 3.7172 3.7249 3.8194 3.8281 3.9091 3.9177 4.9930 5.0045 5.0527 5.0726 5.1274 5.1415 5.1542 5.1581 5.1730 5.1992 5.2232 5.2423 5.3055 5.3094 5.3402 5.3754 5.4338 5.4670 5.5568 5.5684 5.6514 5.6787 5.7037 5.7426 5.7905 5.8287 5.8860 5.9292 6.0202 6.0357 6.0929 6.1197 6.1690 6.1854 6.2066 6.2287 6.3106 6.3541 6.4120 6.4441 7.2581 7.2694 7.3106 7.3193 7.4439 7.4512 7.4752 7.4891 7.6716 7.6957 7.7033 7.7220 7.8148 7.8212 7.8739 7.8826 7.8995 7.9117 7.9808 8.0017 9.9349 9.9383 10.3332 10.3384 10.4995 10.5033 10.6665 10.6686 10.8044 10.8076 10.9875 10.9945 11.2138 11.2171 11.4006 11.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8491 0.4898 0.3541 0.1222 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6952 ev ! total energy = -1091.14952604 Ry Harris-Foulkes estimate = -1091.14952604 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -549.45047300 Ry hartree contribution = 367.14191003 Ry xc contribution = -277.20183368 Ry ewald contribution = -631.63803301 Ry smearing contrib. (-TS) = -0.00109638 Ry convergence has been achieved in 24 iterations Writing output data file MnSixCuS2x2.save init_run : 18.73s CPU 12.04s WALL ( 1 calls) electrons : 960.43s CPU 662.67s WALL ( 1 calls) Called by init_run: wfcinit : 16.55s CPU 10.76s WALL ( 1 calls) potinit : 0.32s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 717.53s CPU 536.18s WALL ( 25 calls) sum_band : 222.36s CPU 115.34s WALL ( 25 calls) v_of_rho : 0.78s CPU 0.41s WALL ( 25 calls) v_h : 0.03s CPU 0.02s WALL ( 25 calls) v_xc : 0.75s CPU 0.39s WALL ( 25 calls) newd : 19.32s CPU 10.45s WALL ( 25 calls) mix_rho : 0.92s CPU 0.48s WALL ( 25 calls) Called by c_bands: init_us_2 : 4.08s CPU 2.14s WALL ( 1020 calls) cegterg : 659.75s CPU 506.23s WALL ( 500 calls) Called by sum_band: sum_band:bec : 28.24s CPU 14.31s WALL ( 500 calls) addusdens : 5.60s CPU 3.77s WALL ( 25 calls) Called by *egterg: h_psi : 511.01s CPU 358.21s WALL ( 1461 calls) s_psi : 38.77s CPU 38.73s WALL ( 1461 calls) g_psi : 0.40s CPU 0.41s WALL ( 941 calls) cdiaghg : 63.95s CPU 64.13s WALL ( 1421 calls) cegterg:over : 17.52s CPU 17.55s WALL ( 941 calls) cegterg:upda : 12.69s CPU 12.72s WALL ( 941 calls) cegterg:last : 6.87s CPU 6.85s WALL ( 500 calls) cdiaghg:chol : 2.56s CPU 2.53s WALL ( 1421 calls) cdiaghg:inve : 2.05s CPU 2.09s WALL ( 1421 calls) cdiaghg:para : 4.34s CPU 4.61s WALL ( 2842 calls) Called by h_psi: h_psi:vloc : 436.88s CPU 289.43s WALL ( 1461 calls) h_psi:vnl : 72.95s CPU 67.77s WALL ( 1461 calls) add_vuspsi : 35.22s CPU 34.11s WALL ( 1461 calls) General routines calbec : 77.36s CPU 53.82s WALL ( 1961 calls) fft : 2.15s CPU 1.12s WALL ( 477 calls) fftw : 557.40s CPU 348.88s WALL ( 850304 calls) Parallel routines fft_scatter : 365.37s CPU 246.11s WALL ( 850781 calls) PWSCF : 16m40.20s CPU 11m42.63s WALL This run was terminated on: 2:25:54 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=