Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 3:30:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 61 16 3203 3203 436 Max 62 62 17 3208 3208 441 Sum 4445 4445 1185 230817 230817 31585 bravais-lattice index = 14 lattice parameter (alat) = 13.2149 a.u. unit-cell volume = 2389.2529 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 220.00 number of Kohn-Sham states= 264 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)= 13.214854 celldm(2)= 1.000000 celldm(3)= 1.035321 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 1.035321 ) 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 0.965884 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Ru 16.00 101.07000 Ru( 1.00) 8 Sym. Ops., with inversion, found (note: 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3219613), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3219613), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3219613), wk = 0.1481481 k( 7) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( -0.3333333 0.3333333 -0.3219613), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 230817 G-vectors FFT dimensions: ( 75, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.26 Mb ( 810, 264) NL pseudopotentials 3.36 Mb ( 405, 544) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3208) G-vector shells 0.01 Mb ( 1620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.05 Mb ( 810, 1056) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 4.38 Mb ( 544, 2, 264) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 219.96173, renormalised to 220.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 87.2 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 3.5 total cpu time spent up to now is 53.3 secs total energy = -2435.38220693 Ry Harris-Foulkes estimate = -2436.00417723 Ry estimated scf accuracy < 0.98666282 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 75.0 secs total energy = -2435.53784008 Ry Harris-Foulkes estimate = -2435.63405916 Ry estimated scf accuracy < 0.14047991 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 6.0 total cpu time spent up to now is 108.5 secs total energy = -2435.51488939 Ry Harris-Foulkes estimate = -2435.68277047 Ry estimated scf accuracy < 0.66296699 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 129.7 secs total energy = -2435.59872112 Ry Harris-Foulkes estimate = -2435.60651324 Ry estimated scf accuracy < 0.02281807 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 2.1 total cpu time spent up to now is 149.3 secs total energy = -2435.60221318 Ry Harris-Foulkes estimate = -2435.60297849 Ry estimated scf accuracy < 0.00153899 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-07, avg # of iterations = 6.0 total cpu time spent up to now is 176.2 secs total energy = -2435.60095016 Ry Harris-Foulkes estimate = -2435.60480029 Ry estimated scf accuracy < 0.02873982 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-07, avg # of iterations = 2.5 total cpu time spent up to now is 197.4 secs total energy = -2435.60285870 Ry Harris-Foulkes estimate = -2435.60287277 Ry estimated scf accuracy < 0.00005976 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 220.9 secs total energy = -2435.60287009 Ry Harris-Foulkes estimate = -2435.60287063 Ry estimated scf accuracy < 0.00000189 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 244.8 secs total energy = -2435.60287053 Ry Harris-Foulkes estimate = -2435.60287070 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 268.4 secs total energy = -2435.60287060 Ry Harris-Foulkes estimate = -2435.60287065 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-11, avg # of iterations = 2.0 total cpu time spent up to now is 288.8 secs total energy = -2435.60287062 Ry Harris-Foulkes estimate = -2435.60287063 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-12, avg # of iterations = 2.0 total cpu time spent up to now is 308.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28843 PWs) bands (ev): -58.2342 -58.2342 -58.2341 -58.2341 -58.2281 -58.2281 -58.2281 -58.2281 -30.8645 -30.8645 -30.8638 -30.8638 -30.8457 -30.8457 -30.8446 -30.8446 -27.7138 -27.7138 -27.7119 -27.7119 -27.7030 -27.7030 -27.7020 -27.7020 -27.6908 -27.6908 -27.6905 -27.6905 -27.6505 -27.6505 -27.6503 -27.6503 -2.3652 -2.3652 -2.3413 -2.3413 -2.3312 -2.3312 -2.3194 -2.3194 -2.3125 -2.3125 -2.2721 -2.2721 -2.2607 -2.2607 -2.2588 -2.2588 -2.2385 -2.2385 -2.2288 -2.2288 -2.2027 -2.2027 -2.1970 -2.1970 -2.1905 -2.1905 -2.1777 -2.1777 -2.1772 -2.1772 -2.1725 -2.1725 -2.1594 -2.1594 -2.1389 -2.1389 -2.1157 -2.1157 -2.1147 -2.1147 -2.1062 -2.1062 -2.0837 -2.0837 -2.0808 -2.0808 -2.0645 -2.0645 -1.5274 -1.5274 -1.5108 -1.5108 -1.5052 -1.5052 -1.4805 -1.4805 -1.4790 -1.4790 -1.4625 -1.4625 -1.4544 -1.4544 -1.4183 -1.4183 -1.4005 -1.4005 -1.3902 -1.3902 -1.3868 -1.3868 -1.3798 -1.3798 -1.3798 -1.3798 -1.3658 -1.3658 -1.3484 -1.3484 -1.3376 -1.3376 -1.3329 -1.3329 -1.3104 -1.3104 -1.3001 -1.3001 -1.2952 -1.2952 -1.2939 -1.2939 -1.2856 -1.2856 -1.2721 -1.2721 -1.2672 -1.2672 -1.2377 -1.2377 -1.2329 -1.2329 -1.2252 -1.2252 -1.2148 -1.2148 -1.1916 -1.1916 -1.1802 -1.1802 -1.1677 -1.1677 -1.1666 -1.1666 -1.1335 -1.1335 -1.1276 -1.1276 -1.0852 -1.0852 -1.0779 -1.0779 3.2173 3.2173 6.0623 6.0623 6.1560 6.1560 6.2041 6.2041 6.5444 6.5444 6.5484 6.5484 7.2017 7.2017 7.5536 7.5536 8.5562 8.5562 8.6083 8.6083 8.6377 8.6377 8.7111 8.7111 8.7327 8.7327 9.5187 9.5187 9.5192 9.5192 9.5357 9.5357 9.5758 9.5758 9.6200 9.6200 9.6545 9.6545 10.5455 10.5455 10.6830 10.6830 10.8178 10.8178 10.8746 10.8746 10.9629 10.9629 10.9980 10.9980 11.1717 11.1717 11.3138 11.3138 11.3484 11.3484 11.4128 11.4128 11.9135 11.9135 11.9917 11.9917 12.0722 12.0722 12.0763 12.0763 12.1212 12.1212 13.0798 13.0798 13.1414 13.1414 13.1689 13.1689 13.2195 13.2195 13.4188 13.4188 13.9351 13.9351 14.4129 14.4129 14.9656 14.9656 15.1122 15.1122 15.1165 15.1165 15.2258 15.2258 15.2305 15.2305 15.2589 15.2589 16.1615 16.1615 16.9924 16.9924 17.5518 17.5518 18.1665 18.1665 18.4112 18.4112 18.4762 18.4762 18.6309 18.6309 18.8766 18.8766 19.0818 19.0818 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.3220 ( 28855 PWs) bands (ev): -58.2342 -58.2342 -58.2341 -58.2341 -58.2281 -58.2281 -58.2281 -58.2281 -30.8644 -30.8644 -30.8640 -30.8640 -30.8455 -30.8455 -30.8449 -30.8449 -27.7133 -27.7133 -27.7124 -27.7124 -27.7028 -27.7028 -27.7022 -27.7022 -27.6907 -27.6907 -27.6906 -27.6906 -27.6504 -27.6504 -27.6503 -27.6503 -2.3538 -2.3538 -2.3390 -2.3390 -2.3293 -2.3293 -2.3270 -2.3270 -2.2998 -2.2998 -2.2766 -2.2766 -2.2624 -2.2624 -2.2561 -2.2561 -2.2275 -2.2275 -2.2212 -2.2212 -2.2022 -2.2022 -2.1963 -2.1963 -2.1931 -2.1931 -2.1803 -2.1803 -2.1728 -2.1728 -2.1669 -2.1669 -2.1566 -2.1566 -2.1290 -2.1290 -2.1257 -2.1257 -2.1097 -2.1097 -2.1047 -2.1047 -2.0834 -2.0834 -2.0824 -2.0824 -2.0789 -2.0789 -1.5180 -1.5180 -1.5156 -1.5156 -1.4948 -1.4948 -1.4829 -1.4829 -1.4814 -1.4814 -1.4542 -1.4542 -1.4529 -1.4529 -1.4403 -1.4403 -1.4193 -1.4193 -1.4088 -1.4088 -1.4054 -1.4054 -1.3921 -1.3921 -1.3631 -1.3631 -1.3489 -1.3489 -1.3404 -1.3404 -1.3401 -1.3401 -1.3228 -1.3228 -1.3139 -1.3139 -1.2993 -1.2993 -1.2978 -1.2978 -1.2936 -1.2936 -1.2756 -1.2756 -1.2521 -1.2521 -1.2394 -1.2394 -1.2346 -1.2346 -1.2345 -1.2345 -1.2135 -1.2135 -1.2094 -1.2094 -1.2012 -1.2012 -1.1814 -1.1814 -1.1663 -1.1663 -1.1608 -1.1608 -1.1515 -1.1515 -1.1507 -1.1507 -1.1087 -1.1087 -1.1058 -1.1058 3.5616 3.5616 4.5880 4.5880 6.3648 6.3648 6.8333 6.8333 6.8365 6.8365 7.0544 7.0544 7.2566 7.2566 7.3698 7.3698 7.8166 7.8166 7.8180 7.8180 8.2288 8.2288 8.7376 8.7376 9.4631 9.4631 9.5706 9.5706 9.5799 9.5799 10.0990 10.0990 10.1005 10.1005 10.1109 10.1109 10.2452 10.2452 10.3584 10.3584 10.6925 10.6925 10.7775 10.7775 10.7813 10.7813 10.8753 10.8753 10.9681 10.9681 11.0103 11.0103 11.0488 11.0488 11.5043 11.5043 11.5215 11.5215 11.6113 11.6113 11.8596 11.8596 11.8645 11.8645 11.9057 11.9057 11.9465 11.9465 12.8167 12.8167 13.3826 13.3826 13.7843 13.7843 13.8461 13.8461 13.8813 13.8813 13.9269 13.9269 14.0196 14.0196 14.3936 14.3936 14.4484 14.4484 14.8510 14.8510 15.8740 15.8740 15.8987 15.8987 16.5139 16.5139 16.5774 16.5774 16.9167 16.9167 16.9505 16.9505 16.9674 16.9674 17.6552 17.6552 17.8239 17.8239 18.0834 18.0834 18.4362 18.4362 18.6212 18.6212 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 ( 28892 PWs) bands (ev): -58.2342 -58.2342 -58.2341 -58.2341 -58.2282 -58.2282 -58.2282 -58.2282 -30.8640 -30.8640 -30.8636 -30.8636 -30.8458 -30.8458 -30.8453 -30.8453 -27.7127 -27.7127 -27.7118 -27.7118 -27.7035 -27.7035 -27.7030 -27.7030 -27.6904 -27.6904 -27.6902 -27.6902 -27.6507 -27.6507 -27.6506 -27.6506 -2.3567 -2.3567 -2.3396 -2.3396 -2.3340 -2.3340 -2.3235 -2.3235 -2.2971 -2.2971 -2.2688 -2.2688 -2.2647 -2.2647 -2.2624 -2.2624 -2.2326 -2.2326 -2.2229 -2.2229 -2.2062 -2.2062 -2.2043 -2.2043 -2.1891 -2.1891 -2.1808 -2.1808 -2.1718 -2.1718 -2.1689 -2.1689 -2.1577 -2.1577 -2.1445 -2.1445 -2.1272 -2.1272 -2.1131 -2.1131 -2.1032 -2.1032 -2.0926 -2.0926 -2.0871 -2.0871 -2.0741 -2.0741 -1.5164 -1.5164 -1.5012 -1.5012 -1.4918 -1.4918 -1.4849 -1.4849 -1.4821 -1.4821 -1.4599 -1.4599 -1.4442 -1.4442 -1.4349 -1.4349 -1.4292 -1.4292 -1.4218 -1.4218 -1.4153 -1.4153 -1.4010 -1.4010 -1.3689 -1.3689 -1.3544 -1.3544 -1.3398 -1.3398 -1.3361 -1.3361 -1.3259 -1.3259 -1.3139 -1.3139 -1.3038 -1.3038 -1.2962 -1.2962 -1.2730 -1.2730 -1.2674 -1.2674 -1.2509 -1.2509 -1.2481 -1.2481 -1.2403 -1.2403 -1.2285 -1.2285 -1.2176 -1.2176 -1.1984 -1.1984 -1.1920 -1.1920 -1.1851 -1.1851 -1.1646 -1.1646 -1.1504 -1.1504 -1.1389 -1.1389 -1.1287 -1.1287 -1.1054 -1.1054 -1.0997 -1.0997 3.5909 3.5909 4.6908 4.6908 6.4682 6.4682 6.5190 6.5190 6.8701 6.8701 7.1036 7.1036 7.1798 7.1798 7.6799 7.6799 7.7736 7.7736 7.9571 7.9571 8.0836 8.0836 8.3657 8.3657 9.0202 9.0202 9.5658 9.5658 9.7549 9.7549 9.9681 9.9681 10.0403 10.0403 10.1261 10.1261 10.3243 10.3243 10.4405 10.4405 10.6664 10.6664 10.6882 10.6882 10.7280 10.7280 10.8675 10.8675 10.9016 10.9016 11.0951 11.0951 11.1643 11.1643 11.1888 11.1888 11.4418 11.4418 11.5451 11.5451 11.9179 11.9179 11.9814 11.9814 12.1584 12.1584 12.2151 12.2151 13.0187 13.0187 13.2074 13.2074 13.6907 13.6907 13.7995 13.7995 13.9184 13.9184 14.0379 14.0379 14.2253 14.2253 14.6763 14.6763 14.8223 14.8223 15.4459 15.4459 15.7184 15.7184 16.1151 16.1151 16.3031 16.3031 16.6160 16.6160 16.8811 16.8811 16.9540 16.9540 17.3079 17.3079 17.4249 17.4249 17.7677 17.7677 18.2280 18.2280 18.4299 18.4299 18.7436 18.7436 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.3220 ( 28873 PWs) bands (ev): -58.2342 -58.2342 -58.2341 -58.2341 -58.2282 -58.2282 -58.2282 -58.2282 -30.8640 -30.8640 -30.8636 -30.8636 -30.8457 -30.8457 -30.8454 -30.8454 -27.7125 -27.7125 -27.7120 -27.7120 -27.7036 -27.7036 -27.7029 -27.7029 -27.6906 -27.6906 -27.6900 -27.6900 -27.6511 -27.6511 -27.6502 -27.6502 -2.3486 -2.3486 -2.3367 -2.3367 -2.3354 -2.3354 -2.3292 -2.3292 -2.2891 -2.2891 -2.2735 -2.2735 -2.2657 -2.2657 -2.2636 -2.2636 -2.2202 -2.2202 -2.2150 -2.2150 -2.2047 -2.2047 -2.2013 -2.2013 -2.1905 -2.1905 -2.1817 -2.1817 -2.1732 -2.1732 -2.1711 -2.1711 -2.1458 -2.1458 -2.1352 -2.1352 -2.1274 -2.1274 -2.1165 -2.1165 -2.1023 -2.1023 -2.0915 -2.0915 -2.0837 -2.0837 -2.0783 -2.0783 -1.5217 -1.5217 -1.5048 -1.5048 -1.4940 -1.4940 -1.4890 -1.4890 -1.4726 -1.4726 -1.4611 -1.4611 -1.4492 -1.4492 -1.4448 -1.4448 -1.4362 -1.4362 -1.4193 -1.4193 -1.4102 -1.4102 -1.3962 -1.3962 -1.3704 -1.3704 -1.3517 -1.3517 -1.3477 -1.3477 -1.3340 -1.3340 -1.3169 -1.3169 -1.3049 -1.3049 -1.2965 -1.2965 -1.2930 -1.2930 -1.2747 -1.2747 -1.2649 -1.2649 -1.2505 -1.2505 -1.2463 -1.2463 -1.2379 -1.2379 -1.2303 -1.2303 -1.2175 -1.2175 -1.2104 -1.2104 -1.1911 -1.1911 -1.1713 -1.1713 -1.1664 -1.1664 -1.1622 -1.1622 -1.1505 -1.1505 -1.1386 -1.1386 -1.1226 -1.1226 -1.1145 -1.1145 3.9296 3.9296 4.8143 4.8143 5.2032 5.2032 6.0351 6.0351 7.0456 7.0456 7.1345 7.1345 7.5695 7.5695 7.6443 7.6443 8.0118 8.0118 8.1413 8.1413 8.3161 8.3161 8.5252 8.5252 9.2962 9.2962 9.5250 9.5250 9.5370 9.5370 10.0016 10.0016 10.2156 10.2156 10.3066 10.3066 10.3253 10.3253 10.4978 10.4978 10.6025 10.6025 10.6456 10.6456 10.7724 10.7724 10.8810 10.8810 10.9372 10.9372 11.0254 11.0254 11.1562 11.1562 11.2205 11.2205 11.4339 11.4339 11.6568 11.6568 11.8274 11.8274 11.8912 11.8912 12.0936 12.0936 12.2289 12.2289 12.9921 12.9921 13.1613 13.1613 13.8703 13.8703 14.1568 14.1568 14.2348 14.2348 14.6414 14.6414 14.7048 14.7048 15.0093 15.0093 15.1691 15.1691 15.1845 15.1845 15.3189 15.3189 15.6636 15.6636 15.8253 15.8253 15.9101 15.9101 16.8439 16.8439 16.8683 16.8683 16.9092 16.9092 17.2142 17.2142 17.3402 17.3402 17.6083 17.6083 17.9221 17.9221 18.1408 18.1408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 28898 PWs) bands (ev): -58.2341 -58.2341 -58.2341 -58.2341 -58.2282 -58.2282 -58.2282 -58.2282 -30.8636 -30.8636 -30.8634 -30.8634 -30.8460 -30.8460 -30.8457 -30.8457 -27.7119 -27.7119 -27.7114 -27.7114 -27.7041 -27.7041 -27.7039 -27.7039 -27.6900 -27.6900 -27.6899 -27.6899 -27.6510 -27.6510 -27.6509 -27.6509 -2.3552 -2.3552 -2.3474 -2.3474 -2.3299 -2.3299 -2.3252 -2.3252 -2.2925 -2.2925 -2.2785 -2.2785 -2.2640 -2.2640 -2.2597 -2.2597 -2.2227 -2.2227 -2.2153 -2.2153 -2.2101 -2.2101 -2.2080 -2.2080 -2.1844 -2.1844 -2.1815 -2.1815 -2.1764 -2.1764 -2.1677 -2.1677 -2.1532 -2.1532 -2.1473 -2.1473 -2.1278 -2.1278 -2.1140 -2.1140 -2.1016 -2.1016 -2.0958 -2.0958 -2.0900 -2.0900 -2.0789 -2.0789 -1.5230 -1.5230 -1.5151 -1.5151 -1.5015 -1.5015 -1.4910 -1.4910 -1.4701 -1.4701 -1.4585 -1.4585 -1.4389 -1.4389 -1.4331 -1.4331 -1.4261 -1.4261 -1.4224 -1.4224 -1.4050 -1.4050 -1.3941 -1.3941 -1.3693 -1.3693 -1.3675 -1.3675 -1.3525 -1.3525 -1.3476 -1.3476 -1.3256 -1.3256 -1.3167 -1.3167 -1.2935 -1.2935 -1.2828 -1.2828 -1.2791 -1.2791 -1.2639 -1.2639 -1.2566 -1.2566 -1.2501 -1.2501 -1.2325 -1.2325 -1.2238 -1.2238 -1.2073 -1.2073 -1.2031 -1.2031 -1.1804 -1.1804 -1.1769 -1.1769 -1.1681 -1.1681 -1.1562 -1.1562 -1.1423 -1.1423 -1.1349 -1.1349 -1.1016 -1.1016 -1.0930 -1.0930 3.9638 3.9638 4.9112 4.9112 5.2660 5.2660 6.1877 6.1877 6.7268 6.7268 7.1900 7.1900 7.3306 7.3306 7.5366 7.5366 7.7727 7.7727 7.9847 7.9847 8.5572 8.5572 8.6610 8.6610 9.1861 9.1861 9.4463 9.4463 9.9111 9.9111 10.0814 10.0814 10.2427 10.2427 10.2822 10.2822 10.2924 10.2924 10.3520 10.3520 10.6178 10.6178 10.7249 10.7249 10.8356 10.8356 10.9072 10.9072 10.9191 10.9191 10.9727 10.9727 11.1424 11.1424 11.2690 11.2690 11.2804 11.2804 11.3125 11.3125 11.8189 11.8189 11.9828 11.9828 12.0657 12.0657 12.3353 12.3353 12.9283 12.9283 13.0764 13.0764 14.0896 14.0896 14.1990 14.1990 14.3862 14.3862 14.5721 14.5721 14.7941 14.7941 15.1573 15.1573 15.5612 15.5612 15.6011 15.6011 15.7242 15.7242 16.0158 16.0158 16.1583 16.1583 16.2692 16.2692 16.3220 16.3220 16.4217 16.4217 16.6902 16.6902 16.9945 16.9945 17.2554 17.2554 17.8065 17.8065 17.9899 17.9899 18.2303 18.2303 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3220 ( 28848 PWs) bands (ev): -58.2341 -58.2341 -58.2341 -58.2341 -58.2282 -58.2282 -58.2282 -58.2282 -30.8636 -30.8636 -30.8633 -30.8633 -30.8459 -30.8459 -30.8458 -30.8458 -27.7118 -27.7118 -27.7115 -27.7115 -27.7042 -27.7042 -27.7037 -27.7037 -27.6901 -27.6901 -27.6897 -27.6897 -27.6512 -27.6512 -27.6506 -27.6506 -2.3479 -2.3479 -2.3427 -2.3427 -2.3319 -2.3319 -2.3284 -2.3284 -2.2887 -2.2887 -2.2771 -2.2771 -2.2668 -2.2668 -2.2610 -2.2610 -2.2161 -2.2161 -2.2124 -2.2124 -2.2040 -2.2040 -2.2026 -2.2026 -2.1854 -2.1854 -2.1817 -2.1817 -2.1749 -2.1749 -2.1688 -2.1688 -2.1480 -2.1480 -2.1387 -2.1387 -2.1260 -2.1260 -2.1179 -2.1179 -2.1079 -2.1079 -2.1002 -2.1002 -2.0812 -2.0812 -2.0748 -2.0748 -1.5205 -1.5205 -1.5097 -1.5097 -1.5020 -1.5020 -1.4916 -1.4916 -1.4697 -1.4697 -1.4636 -1.4636 -1.4519 -1.4519 -1.4414 -1.4414 -1.4367 -1.4367 -1.4218 -1.4218 -1.4184 -1.4184 -1.3967 -1.3967 -1.3671 -1.3671 -1.3553 -1.3553 -1.3463 -1.3463 -1.3338 -1.3338 -1.3242 -1.3242 -1.3130 -1.3130 -1.2905 -1.2905 -1.2812 -1.2812 -1.2708 -1.2708 -1.2575 -1.2575 -1.2499 -1.2499 -1.2408 -1.2408 -1.2332 -1.2332 -1.2260 -1.2260 -1.2172 -1.2172 -1.2047 -1.2047 -1.1949 -1.1949 -1.1780 -1.1780 -1.1646 -1.1646 -1.1606 -1.1606 -1.1538 -1.1538 -1.1371 -1.1371 -1.1228 -1.1228 -1.1096 -1.1096 4.2978 4.2978 5.1875 5.1875 5.2386 5.2386 5.7853 5.7853 6.2002 6.2002 6.3415 6.3415 6.7416 6.7416 7.2895 7.2895 8.6128 8.6128 8.6540 8.6540 8.7700 8.7700 8.9230 8.9230 9.3606 9.3606 9.6488 9.6488 9.9650 9.9650 9.9737 9.9737 10.0465 10.0465 10.3098 10.3098 10.4735 10.4735 10.5591 10.5591 10.6681 10.6681 10.7590 10.7590 10.7905 10.7905 10.9082 10.9082 10.9475 10.9475 10.9783 10.9783 11.0762 11.0762 11.3021 11.3021 11.6909 11.6909 11.8511 11.8511 11.9123 11.9123 12.1451 12.1451 12.2758 12.2758 12.3454 12.3454 13.0582 13.0582 13.3602 13.3602 13.6729 13.6729 13.9136 13.9136 14.2340 14.2340 14.2630 14.2630 14.6607 14.6607 15.0127 15.0127 15.0784 15.0784 15.3270 15.3270 15.4083 15.4083 15.5057 15.5057 16.0106 16.0106 16.2049 16.2049 16.2798 16.2798 16.4221 16.4221 16.6055 16.6055 16.6221 16.6221 17.0953 17.0953 17.1749 17.1749 17.6379 17.6379 17.8727 17.8727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.0000 ( 28898 PWs) bands (ev): -58.2341 -58.2341 -58.2341 -58.2341 -58.2282 -58.2282 -58.2282 -58.2282 -30.8636 -30.8636 -30.8634 -30.8634 -30.8460 -30.8460 -30.8457 -30.8457 -27.7118 -27.7118 -27.7114 -27.7114 -27.7041 -27.7041 -27.7039 -27.7039 -27.6900 -27.6900 -27.6899 -27.6899 -27.6510 -27.6510 -27.6509 -27.6509 -2.3551 -2.3551 -2.3474 -2.3474 -2.3299 -2.3299 -2.3252 -2.3252 -2.2925 -2.2925 -2.2785 -2.2785 -2.2640 -2.2640 -2.2597 -2.2597 -2.2227 -2.2227 -2.2153 -2.2153 -2.2102 -2.2102 -2.2080 -2.2080 -2.1843 -2.1843 -2.1816 -2.1816 -2.1764 -2.1764 -2.1677 -2.1677 -2.1532 -2.1532 -2.1474 -2.1474 -2.1278 -2.1278 -2.1140 -2.1140 -2.1016 -2.1016 -2.0958 -2.0958 -2.0900 -2.0900 -2.0789 -2.0789 -1.5230 -1.5230 -1.5151 -1.5151 -1.5015 -1.5015 -1.4910 -1.4910 -1.4701 -1.4701 -1.4585 -1.4585 -1.4389 -1.4389 -1.4331 -1.4331 -1.4261 -1.4261 -1.4224 -1.4224 -1.4050 -1.4050 -1.3941 -1.3941 -1.3692 -1.3692 -1.3675 -1.3675 -1.3525 -1.3525 -1.3476 -1.3476 -1.3257 -1.3257 -1.3167 -1.3167 -1.2935 -1.2935 -1.2828 -1.2828 -1.2790 -1.2790 -1.2638 -1.2638 -1.2567 -1.2567 -1.2501 -1.2501 -1.2325 -1.2325 -1.2238 -1.2238 -1.2073 -1.2073 -1.2031 -1.2031 -1.1804 -1.1804 -1.1769 -1.1769 -1.1681 -1.1681 -1.1562 -1.1562 -1.1423 -1.1423 -1.1349 -1.1349 -1.1015 -1.1015 -1.0930 -1.0930 3.9638 3.9638 4.9111 4.9111 5.2660 5.2660 6.1877 6.1877 6.7268 6.7268 7.1900 7.1900 7.3306 7.3306 7.5365 7.5365 7.7726 7.7726 7.9847 7.9847 8.5571 8.5571 8.6610 8.6610 9.1861 9.1861 9.4463 9.4463 9.9111 9.9111 10.0813 10.0813 10.2427 10.2427 10.2822 10.2822 10.2924 10.2924 10.3520 10.3520 10.6178 10.6178 10.7249 10.7249 10.8356 10.8356 10.9071 10.9071 10.9191 10.9191 10.9727 10.9727 11.1424 11.1424 11.2690 11.2690 11.2804 11.2804 11.3125 11.3125 11.8189 11.8189 11.9828 11.9828 12.0657 12.0657 12.3353 12.3353 12.9283 12.9283 13.0764 13.0764 14.0896 14.0896 14.1990 14.1990 14.3862 14.3862 14.5721 14.5721 14.7941 14.7941 15.1573 15.1573 15.5612 15.5612 15.6011 15.6011 15.7242 15.7242 16.0158 16.0158 16.1583 16.1583 16.2692 16.2692 16.3220 16.3220 16.4217 16.4217 16.6902 16.6902 16.9945 16.9945 17.2554 17.2554 17.8065 17.8065 17.9899 17.9899 18.2303 18.2303 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.3220 ( 28848 PWs) bands (ev): -58.2341 -58.2341 -58.2341 -58.2341 -58.2282 -58.2282 -58.2282 -58.2282 -30.8636 -30.8636 -30.8633 -30.8633 -30.8459 -30.8459 -30.8458 -30.8458 -27.7117 -27.7117 -27.7115 -27.7115 -27.7042 -27.7042 -27.7036 -27.7036 -27.6901 -27.6901 -27.6897 -27.6897 -27.6512 -27.6512 -27.6506 -27.6506 -2.3479 -2.3479 -2.3428 -2.3428 -2.3319 -2.3319 -2.3284 -2.3284 -2.2887 -2.2887 -2.2770 -2.2770 -2.2668 -2.2668 -2.2611 -2.2611 -2.2161 -2.2161 -2.2124 -2.2124 -2.2040 -2.2040 -2.2025 -2.2025 -2.1855 -2.1855 -2.1817 -2.1817 -2.1749 -2.1749 -2.1687 -2.1687 -2.1480 -2.1480 -2.1387 -2.1387 -2.1260 -2.1260 -2.1179 -2.1179 -2.1079 -2.1079 -2.1002 -2.1002 -2.0812 -2.0812 -2.0748 -2.0748 -1.5205 -1.5205 -1.5097 -1.5097 -1.5020 -1.5020 -1.4917 -1.4917 -1.4697 -1.4697 -1.4636 -1.4636 -1.4519 -1.4519 -1.4414 -1.4414 -1.4367 -1.4367 -1.4218 -1.4218 -1.4184 -1.4184 -1.3967 -1.3967 -1.3671 -1.3671 -1.3553 -1.3553 -1.3463 -1.3463 -1.3338 -1.3338 -1.3242 -1.3242 -1.3130 -1.3130 -1.2905 -1.2905 -1.2812 -1.2812 -1.2708 -1.2708 -1.2575 -1.2575 -1.2499 -1.2499 -1.2408 -1.2408 -1.2332 -1.2332 -1.2260 -1.2260 -1.2171 -1.2171 -1.2047 -1.2047 -1.1949 -1.1949 -1.1780 -1.1780 -1.1646 -1.1646 -1.1606 -1.1606 -1.1538 -1.1538 -1.1372 -1.1372 -1.1228 -1.1228 -1.1096 -1.1096 4.2978 4.2978 5.1875 5.1875 5.2386 5.2386 5.7854 5.7854 6.2002 6.2002 6.3415 6.3415 6.7416 6.7416 7.2895 7.2895 8.6128 8.6128 8.6540 8.6540 8.7701 8.7701 8.9230 8.9230 9.3606 9.3606 9.6488 9.6488 9.9650 9.9650 9.9737 9.9737 10.0465 10.0465 10.3098 10.3098 10.4735 10.4735 10.5591 10.5591 10.6681 10.6681 10.7590 10.7590 10.7905 10.7905 10.9082 10.9082 10.9475 10.9475 10.9783 10.9783 11.0762 11.0762 11.3021 11.3021 11.6909 11.6909 11.8511 11.8511 11.9123 11.9123 12.1451 12.1451 12.2758 12.2758 12.3454 12.3454 13.0582 13.0582 13.3602 13.3602 13.6729 13.6729 13.9136 13.9136 14.2340 14.2340 14.2630 14.2630 14.6607 14.6607 15.0127 15.0127 15.0785 15.0785 15.3270 15.3270 15.4083 15.4083 15.5057 15.5057 16.0106 16.0106 16.2049 16.2049 16.2798 16.2798 16.4221 16.4221 16.6054 16.6054 16.6221 16.6221 17.0953 17.0953 17.1749 17.1749 17.6379 17.6379 17.8727 17.8727 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 12.5919 ev ! total energy = -2435.60287063 Ry Harris-Foulkes estimate = -2435.60287063 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -821.79537705 Ry hartree contribution = 582.83480143 Ry xc contribution = -635.73945818 Ry ewald contribution = -1560.90283682 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file In3Ru.save init_run : 7.65s CPU 7.81s WALL ( 1 calls) electrons : 298.30s CPU 299.85s WALL ( 1 calls) Called by init_run: wfcinit : 7.23s CPU 7.33s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 260.08s CPU 261.31s WALL ( 13 calls) sum_band : 35.79s CPU 36.09s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.14s WALL ( 13 calls) newd : 2.26s CPU 2.28s WALL ( 13 calls) mix_rho : 0.13s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.43s WALL ( 216 calls) cegterg : 252.77s CPU 253.97s WALL ( 104 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.85s WALL ( 104 calls) addusdens : 0.65s CPU 0.65s WALL ( 13 calls) Called by *egterg: h_psi : 163.72s CPU 164.87s WALL ( 416 calls) s_psi : 18.24s CPU 18.20s WALL ( 416 calls) g_psi : 0.26s CPU 0.27s WALL ( 304 calls) cdiaghg : 42.90s CPU 42.99s WALL ( 400 calls) cegterg:over : 12.52s CPU 12.49s WALL ( 304 calls) cegterg:upda : 9.36s CPU 9.35s WALL ( 304 calls) cegterg:last : 4.35s CPU 4.39s WALL ( 104 calls) cdiaghg:chol : 2.13s CPU 2.14s WALL ( 400 calls) cdiaghg:inve : 1.79s CPU 1.82s WALL ( 400 calls) cdiaghg:para : 3.53s CPU 3.50s WALL ( 800 calls) Called by h_psi: h_psi:vloc : 134.01s CPU 135.11s WALL ( 416 calls) h_psi:vnl : 28.99s CPU 29.05s WALL ( 416 calls) add_vuspsi : 15.03s CPU 15.06s WALL ( 416 calls) General routines calbec : 19.49s CPU 19.52s WALL ( 520 calls) fft : 0.30s CPU 0.31s WALL ( 249 calls) fftw : 155.27s CPU 156.57s WALL ( 332152 calls) Parallel routines fft_scatter : 85.74s CPU 87.05s WALL ( 332401 calls) PWSCF : 5m17.96s CPU 5m21.84s WALL This run was terminated on: 3:36: 3 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=