Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27:51 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 405 202 53 32326 11432 1544 Max 406 203 54 32331 11472 1549 Sum 14599 7291 1921 1163819 412333 55657 bravais-lattice index = 14 lattice parameter (alat) = 18.2062 a.u. unit-cell volume = 4267.2300 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 288.00 number of Kohn-Sham states= 346 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 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)= 18.206244 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Cd 12.00 112.41100 Cd( 1.00) Ru 16.00 101.07000 Ru( 1.00) Y 11.00 88.90590 Y( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 6 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 0.4082483), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.2721655), wk = 0.2222222 k( 5) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.2222222 k( 6) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.2222222 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.2222222 k( 6) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.2222222 Dense grid: 1163819 G-vectors FFT dimensions: ( 150, 150, 150) Smooth grid: 412333 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 15.23 Mb ( 2884, 346) NL pseudopotentials 17.95 Mb ( 1442, 816) Each V/rho on FFT grid 1.72 Mb ( 112500) Each G-vector array 0.25 Mb ( 32331) G-vector shells 0.03 Mb ( 3454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 60.90 Mb ( 2884, 1384) Each subspace H/S matrix 1.83 Mb ( 346, 346) Each matrix 8.62 Mb ( 816, 2, 346) Arrays for rho mixing 13.73 Mb ( 112500, 8) Initial potential from superposition of free atoms starting charge 287.91633, renormalised to 288.00000 Starting wfc are 568 randomized atomic wfcs total cpu time spent up to now is 34.8 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 154.1 secs total energy = -2490.75492616 Ry Harris-Foulkes estimate = -2491.93672462 Ry estimated scf accuracy < 1.61783198 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 5.3 total cpu time spent up to now is 257.2 secs total energy = -2489.09732701 Ry Harris-Foulkes estimate = -2493.38384628 Ry estimated scf accuracy < 17.89174783 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 5.0 total cpu time spent up to now is 351.5 secs total energy = -2490.94459773 Ry Harris-Foulkes estimate = -2491.98857917 Ry estimated scf accuracy < 4.78211032 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 4.8 total cpu time spent up to now is 423.4 secs total energy = -2491.32398649 Ry Harris-Foulkes estimate = -2491.64355930 Ry estimated scf accuracy < 1.38837073 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 2.2 total cpu time spent up to now is 484.5 secs total energy = -2491.47935783 Ry Harris-Foulkes estimate = -2491.54704385 Ry estimated scf accuracy < 0.27203123 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-05, avg # of iterations = 4.2 total cpu time spent up to now is 552.0 secs total energy = -2491.51711161 Ry Harris-Foulkes estimate = -2491.52221104 Ry estimated scf accuracy < 0.02048123 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-06, avg # of iterations = 10.3 total cpu time spent up to now is 655.0 secs total energy = -2491.51744064 Ry Harris-Foulkes estimate = -2491.52256742 Ry estimated scf accuracy < 0.01940040 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 3.5 total cpu time spent up to now is 720.5 secs total energy = -2491.51960954 Ry Harris-Foulkes estimate = -2491.52117362 Ry estimated scf accuracy < 0.00625869 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 3.5 total cpu time spent up to now is 785.6 secs total energy = -2491.52031258 Ry Harris-Foulkes estimate = -2491.52044684 Ry estimated scf accuracy < 0.00022420 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-08, avg # of iterations = 5.0 total cpu time spent up to now is 871.4 secs total energy = -2491.52013253 Ry Harris-Foulkes estimate = -2491.52076189 Ry estimated scf accuracy < 0.00425948 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-08, avg # of iterations = 4.0 total cpu time spent up to now is 944.3 secs total energy = -2491.52044581 Ry Harris-Foulkes estimate = -2491.52046047 Ry estimated scf accuracy < 0.00006889 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1005.8 secs total energy = -2491.52044663 Ry Harris-Foulkes estimate = -2491.52045486 Ry estimated scf accuracy < 0.00002455 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1074.9 secs total energy = -2491.52044336 Ry Harris-Foulkes estimate = -2491.52046107 Ry estimated scf accuracy < 0.00008842 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 3.5 total cpu time spent up to now is 1141.6 secs total energy = -2491.52045125 Ry Harris-Foulkes estimate = -2491.52045451 Ry estimated scf accuracy < 0.00001990 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1198.3 secs total energy = -2491.52045266 Ry Harris-Foulkes estimate = -2491.52045293 Ry estimated scf accuracy < 0.00000132 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1269.8 secs total energy = -2491.52045291 Ry Harris-Foulkes estimate = -2491.52045305 Ry estimated scf accuracy < 0.00000058 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 2.5 total cpu time spent up to now is 1331.3 secs total energy = -2491.52045296 Ry Harris-Foulkes estimate = -2491.52045300 Ry estimated scf accuracy < 0.00000016 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1398.0 secs total energy = -2491.52045297 Ry Harris-Foulkes estimate = -2491.52045301 Ry estimated scf accuracy < 0.00000018 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 2.3 total cpu time spent up to now is 1460.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 51445 PWs) bands (ev): -59.0569 -59.0569 -59.0568 -59.0568 -59.0568 -59.0568 -59.0568 -59.0568 -31.7059 -31.7059 -31.7059 -31.7059 -31.7023 -31.7023 -31.6932 -31.6932 -31.2865 -31.2865 -31.2674 -31.2674 -31.2674 -31.2674 -31.2672 -31.2672 -31.2585 -31.2585 -31.2585 -31.2585 -30.8205 -30.8205 -30.8116 -30.8116 -30.8077 -30.8077 -30.8076 -30.8076 -30.7884 -30.7884 -30.7884 -30.7884 -30.6641 -30.6641 -30.6538 -30.6538 -30.6521 -30.6521 -30.6521 -30.6521 -28.5378 -28.5378 -28.5377 -28.5377 -28.5233 -28.5233 -28.5229 -28.5229 -28.5086 -28.5086 -28.5085 -28.5085 -28.4977 -28.4977 -28.4976 -28.4976 -12.2953 -12.2953 -12.2953 -12.2953 -12.2661 -12.2661 -12.2661 -12.2661 -12.2635 -12.2635 -12.2192 -12.2192 -11.8729 -11.8729 -11.8729 -11.8729 -11.8457 -11.8457 -11.8412 -11.8412 -11.8412 -11.8412 -11.8000 -11.8000 -11.7300 -11.7300 -11.7300 -11.7300 -11.7252 -11.7252 -11.6489 -11.6489 -10.9235 -10.9235 -10.8876 -10.8876 -10.8704 -10.8704 -10.8704 -10.8704 -10.8692 -10.8692 -10.8403 -10.8403 -10.8167 -10.8167 -10.8167 -10.8167 -10.7743 -10.7743 -10.7743 -10.7743 -10.7521 -10.7521 -10.7521 -10.7521 -10.4955 -10.4955 -10.4785 -10.4785 -10.4650 -10.4650 -10.4341 -10.4341 -10.4341 -10.4341 -10.4066 -10.4066 -10.4066 -10.4066 -10.3640 -10.3640 -10.3640 -10.3640 -10.3616 -10.3616 -10.3488 -10.3488 -10.3488 -10.3488 -10.3070 -10.3070 -10.2780 -10.2780 -10.2556 -10.2556 -10.2556 -10.2556 -10.2127 -10.2127 -10.2127 -10.2127 -10.1838 -10.1838 -10.1838 -10.1838 2.5112 2.5112 2.6118 2.6118 2.6118 2.6118 2.6574 2.6574 2.6597 2.6597 2.6597 2.6597 2.7225 2.7225 2.7225 2.7225 3.2929 3.2929 3.3204 3.3204 3.3204 3.3204 3.3595 3.3595 3.4021 3.4021 3.4093 3.4093 3.4093 3.4093 3.5137 3.5137 3.5137 3.5137 3.5842 3.5842 3.6600 3.6600 3.6600 3.6600 5.3957 5.3957 7.5272 7.5272 7.9821 7.9821 7.9968 7.9968 7.9968 7.9968 8.7203 8.7203 8.7291 8.7291 8.7597 8.7597 8.7597 8.7597 8.8737 8.8737 8.8737 8.8737 8.9647 8.9647 8.9647 8.9647 9.1302 9.1302 9.1302 9.1302 9.1877 9.1877 9.3280 9.3280 9.4829 9.4829 9.4959 9.4959 9.4959 9.4959 9.6059 9.6059 9.6059 9.6059 9.6369 9.6369 9.7242 9.7242 9.7242 9.7242 9.8462 9.8462 9.9371 9.9371 10.0597 10.0597 10.1059 10.1059 10.1059 10.1059 10.1192 10.1192 10.1192 10.1192 10.4200 10.4200 10.4200 10.4200 10.4252 10.4252 10.8998 10.8998 11.0838 11.0838 11.2842 11.2842 11.2842 11.2842 11.3097 11.3097 11.4799 11.4799 11.5013 11.5013 11.5013 11.5013 11.5361 11.5361 11.5361 11.5361 11.5484 11.5484 11.5739 11.5739 11.5740 11.5740 11.9653 11.9653 11.9798 11.9798 11.9798 11.9798 12.3596 12.3596 12.3596 12.3596 12.3883 12.3883 12.3883 12.3883 12.3928 12.3928 12.5121 12.5121 12.5121 12.5121 12.5474 12.5474 12.9286 12.9286 12.9322 12.9322 12.9323 12.9323 13.0056 13.0056 13.1200 13.1200 13.1200 13.1200 13.1559 13.1559 13.3028 13.3028 13.3028 13.3028 13.5188 13.5188 13.5243 13.5243 13.5243 13.5243 13.5676 13.5676 13.7292 13.7292 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3209 0.3209 0.0897 0.0897 0.0896 0.0896 0.0076 0.0076 0.0076 0.0076 0.0031 0.0031 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 51555 PWs) bands (ev): -59.0569 -59.0569 -59.0568 -59.0568 -59.0568 -59.0568 -59.0568 -59.0568 -31.7059 -31.7058 -31.7058 -31.7058 -31.7012 -31.7012 -31.6945 -31.6945 -31.2858 -31.2858 -31.2681 -31.2681 -31.2674 -31.2673 -31.2673 -31.2672 -31.2588 -31.2586 -31.2586 -31.2586 -30.8207 -30.8207 -30.8111 -30.8111 -30.8080 -30.8080 -30.8078 -30.8073 -30.7889 -30.7888 -30.7888 -30.7886 -30.6639 -30.6639 -30.6541 -30.6541 -30.6522 -30.6515 -30.6515 -30.6515 -28.5379 -28.5379 -28.5343 -28.5343 -28.5269 -28.5269 -28.5230 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2.6633 2.6633 2.6645 2.6666 2.7200 2.7228 2.7228 2.7235 3.2898 3.2898 3.3216 3.3216 3.3249 3.3295 3.3657 3.3657 3.3980 3.3980 3.4080 3.4083 3.4096 3.4096 3.5097 3.5151 3.5151 3.5154 3.5776 3.5776 3.6464 3.6474 3.6544 3.6544 5.5921 5.5921 7.0499 7.0499 7.8782 7.8782 7.8887 7.8892 7.9788 7.9788 8.6323 8.6323 8.7157 8.7157 8.7179 8.7226 8.8105 8.8105 8.8813 8.8813 8.8895 8.9092 9.1043 9.1043 9.1799 9.1833 9.1833 9.1902 9.2958 9.3039 9.3117 9.3117 9.3673 9.3673 9.4214 9.4357 9.4357 9.4640 9.5127 9.5335 9.5335 9.5615 9.5757 9.5757 9.6055 9.6055 9.6398 9.6398 9.7674 9.7762 9.8327 9.8327 10.0637 10.0731 10.0871 10.0871 10.1879 10.1879 10.2240 10.2249 10.2249 10.2405 10.2760 10.2769 10.2896 10.2896 10.3987 10.3987 10.4556 10.4556 10.8533 10.8533 11.0268 11.0358 11.0358 11.0405 11.1213 11.1213 11.2494 11.2643 11.2697 11.2697 11.2929 11.2929 11.3355 11.3355 11.3654 11.3694 11.5138 11.5138 11.6656 11.6656 11.8420 11.8420 11.8490 11.8683 11.9692 11.9692 12.1181 12.1181 12.1264 12.1279 12.2172 12.2172 12.2243 12.2298 12.3194 12.3194 12.3796 12.3796 12.4208 12.4238 12.4321 12.4321 12.5214 12.5214 12.5739 12.5793 12.5891 12.5891 13.0477 13.0577 13.0668 13.0668 13.1012 13.1052 13.1212 13.1212 13.1599 13.1599 13.2201 13.2201 13.2723 13.2841 13.2872 13.2872 13.3650 13.3650 13.4143 13.4270 13.4355 13.4355 13.6178 13.6178 13.7443 13.7626 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 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10.2405 10.2760 10.2769 10.2896 10.2896 10.3986 10.3986 10.4556 10.4556 10.8533 10.8533 11.0268 11.0358 11.0358 11.0405 11.1213 11.1213 11.2494 11.2643 11.2697 11.2697 11.2929 11.2929 11.3355 11.3355 11.3654 11.3694 11.5138 11.5138 11.6656 11.6656 11.8420 11.8420 11.8490 11.8683 11.9692 11.9692 12.1181 12.1181 12.1264 12.1279 12.2172 12.2172 12.2243 12.2298 12.3193 12.3193 12.3796 12.3796 12.4208 12.4239 12.4321 12.4321 12.5214 12.5214 12.5739 12.5793 12.5891 12.5891 13.0477 13.0577 13.0668 13.0668 13.1012 13.1052 13.1212 13.1212 13.1599 13.1599 13.2201 13.2201 13.2723 13.2841 13.2872 13.2872 13.3650 13.3650 13.4143 13.4270 13.4355 13.4355 13.6178 13.6178 13.7443 13.7494 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 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8.9178 8.9884 8.9884 9.0047 9.0047 9.0173 9.0173 9.1628 9.1628 9.1940 9.1940 9.2087 9.2087 9.2684 9.2684 9.2828 9.2828 9.3350 9.3350 9.3792 9.3792 9.4043 9.4043 9.4719 9.4719 9.5244 9.5244 9.5611 9.5611 9.5854 9.5854 9.7463 9.7463 9.7642 9.7642 9.8277 9.8277 9.8919 9.8919 10.0514 10.0514 10.1044 10.1044 10.2766 10.2766 10.2940 10.2940 10.4662 10.4662 10.5237 10.5237 10.5371 10.5371 10.5414 10.5414 10.6665 10.6665 10.9819 10.9819 11.0333 11.0333 11.0584 11.0584 11.1424 11.1424 11.2628 11.2628 11.3077 11.3077 11.3342 11.3342 11.3920 11.3920 11.4877 11.4877 11.6309 11.6309 11.6395 11.6395 11.9488 11.9488 11.9619 11.9619 11.9669 11.9669 12.1347 12.1347 12.1669 12.1669 12.1772 12.1772 12.3069 12.3069 12.3510 12.3510 12.4324 12.4324 12.6004 12.6004 12.6047 12.6047 12.6685 12.6685 12.6792 12.6792 12.9246 12.9246 12.9781 12.9781 12.9879 12.9879 13.2037 13.2037 13.2297 13.2297 13.2948 13.2948 13.3143 13.3143 13.3176 13.3176 13.3470 13.3470 13.5123 13.5123 13.5405 13.5405 13.5823 13.5823 13.7219 13.7219 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 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1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.2103 0.2103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.5443 ( 51572 PWs) bands (ev): -59.0569 -59.0569 -59.0568 -59.0568 -59.0568 -59.0568 -59.0568 -59.0568 -31.7068 -31.7061 -31.7054 -31.7041 -31.7012 -31.6999 -31.6958 -31.6952 -31.2854 -31.2852 -31.2680 -31.2679 -31.2678 -31.2677 -31.2673 -31.2673 -31.2589 -31.2588 -31.2586 -31.2585 -30.8209 -30.8208 -30.8108 -30.8107 -30.8086 -30.8079 -30.8076 -30.8075 -30.7899 -30.7891 -30.7887 -30.7885 -30.6642 -30.6633 -30.6544 -30.6543 -30.6518 -30.6518 -30.6512 -30.6508 -28.5370 -28.5370 -28.5315 -28.5309 -28.5305 -28.5295 -28.5249 -28.5234 -28.5095 -28.5063 -28.5063 -28.5061 -28.4998 -28.4997 -28.4997 -28.4966 -12.2959 -12.2953 -12.2939 -12.2923 -12.2724 -12.2723 -12.2715 -12.2714 -12.2690 -12.2667 -12.2093 -12.2077 -11.8735 -11.8733 -11.8726 -11.8723 -11.8507 -11.8486 -11.8471 -11.8462 -11.8450 -11.8441 -11.7855 -11.7840 -11.7272 -11.7250 -11.7204 -11.7193 -11.7180 -11.7155 -11.6693 -11.6689 -10.9396 -10.9219 -10.9094 -10.8974 -10.8878 -10.8830 -10.8685 -10.8678 -10.8637 -10.8634 -10.8398 -10.8359 -10.8310 -10.8286 -10.8223 -10.8131 -10.7661 -10.7648 -10.7530 -10.7504 -10.7457 -10.7450 -10.7417 -10.7403 -10.5017 -10.4945 -10.4816 -10.4796 -10.4608 -10.4519 -10.4469 -10.4463 -10.4398 -10.4396 -10.4208 -10.4166 -10.3997 -10.3919 -10.3803 -10.3782 -10.3553 -10.3539 -10.3499 -10.3477 -10.3383 -10.3368 -10.3212 -10.3211 -10.3057 -10.2884 -10.2767 -10.2724 -10.2615 -10.2599 -10.2534 -10.2476 -10.2318 -10.2298 -10.2296 -10.2246 -10.2000 -10.1994 -10.1891 -10.1888 2.5094 2.5142 2.6159 2.6167 2.6234 2.6244 2.6538 2.6606 2.6623 2.6667 2.6687 2.6687 2.7208 2.7213 2.7217 2.7251 3.2868 3.2886 3.3245 3.3259 3.3283 3.3304 3.3702 3.3703 3.3940 3.3958 3.4041 3.4064 3.4100 3.4133 3.5121 3.5137 3.5138 3.5158 3.5731 3.5753 3.6396 3.6406 3.6474 3.6481 5.7473 5.7492 7.1053 7.1067 7.2117 7.2143 7.7391 7.7392 8.2169 8.2177 8.5241 8.5292 8.7307 8.7407 8.7995 8.8063 8.8420 8.8444 9.0038 9.0235 9.0468 9.0907 9.1024 9.1507 9.1971 9.2002 9.2479 9.2588 9.2692 9.2697 9.2810 9.3159 9.3556 9.3559 9.4213 9.4477 9.4783 9.4869 9.5043 9.5313 9.5353 9.5696 9.5710 9.6178 9.6186 9.6690 9.7102 9.7430 9.7532 9.7637 9.8339 9.8425 9.8634 9.9125 9.9883 9.9956 10.1724 10.1744 10.2667 10.2950 10.3346 10.3445 10.3768 10.3888 10.4004 10.4120 10.4421 10.4456 10.4604 10.4641 10.8030 10.8122 10.8505 10.8516 10.8967 10.9369 11.0197 11.0349 11.1161 11.1168 11.2338 11.2471 11.3128 11.3180 11.3963 11.4109 11.4291 11.4348 11.4770 11.5009 11.7221 11.7451 11.7723 11.7751 11.7954 11.7967 11.8326 11.8405 12.0238 12.0262 12.1572 12.1630 12.1898 12.2061 12.3095 12.3128 12.3965 12.4085 12.4339 12.4409 12.4932 12.4951 12.5235 12.5401 12.5534 12.5555 12.6966 12.6968 12.7325 12.7496 12.7531 12.7717 12.9668 12.9876 13.1065 13.1259 13.1406 13.1513 13.1887 13.1960 13.2039 13.2134 13.2162 13.2523 13.3695 13.3793 13.3903 13.4000 13.4272 13.4370 13.4497 13.4576 13.5523 13.5585 13.6381 13.6640 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9870 0.9519 0.9286 0.3689 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5774 0.0000 ( 51572 PWs) bands (ev): -59.0569 -59.0569 -59.0568 -59.0568 -59.0568 -59.0568 -59.0568 -59.0568 -31.7068 -31.7062 -31.7054 -31.7041 -31.7012 -31.6999 -31.6958 -31.6952 -31.2854 -31.2852 -31.2680 -31.2679 -31.2678 -31.2676 -31.2673 -31.2673 -31.2589 -31.2588 -31.2586 -31.2585 -30.8209 -30.8208 -30.8108 -30.8108 -30.8086 -30.8079 -30.8076 -30.8075 -30.7899 -30.7891 -30.7887 -30.7885 -30.6642 -30.6633 -30.6544 -30.6543 -30.6518 -30.6517 -30.6512 -30.6508 -28.5371 -28.5370 -28.5315 -28.5309 -28.5305 -28.5295 -28.5249 -28.5234 -28.5095 -28.5063 -28.5062 -28.5061 -28.4998 -28.4997 -28.4996 -28.4966 -12.2959 -12.2953 -12.2939 -12.2923 -12.2724 -12.2723 -12.2715 -12.2714 -12.2690 -12.2667 -12.2093 -12.2077 -11.8735 -11.8733 -11.8726 -11.8723 -11.8507 -11.8486 -11.8471 -11.8462 -11.8450 -11.8441 -11.7855 -11.7840 -11.7272 -11.7249 -11.7205 -11.7193 -11.7180 -11.7155 -11.6693 -11.6689 -10.9396 -10.9219 -10.9094 -10.8974 -10.8878 -10.8830 -10.8685 -10.8678 -10.8637 -10.8634 -10.8398 -10.8359 -10.8310 -10.8286 -10.8223 -10.8131 -10.7661 -10.7648 -10.7530 -10.7504 -10.7457 -10.7450 -10.7417 -10.7403 -10.5017 -10.4945 -10.4816 -10.4796 -10.4608 -10.4519 -10.4469 -10.4463 -10.4398 -10.4396 -10.4208 -10.4166 -10.3997 -10.3919 -10.3803 -10.3782 -10.3553 -10.3539 -10.3499 -10.3477 -10.3383 -10.3368 -10.3212 -10.3211 -10.3057 -10.2884 -10.2767 -10.2724 -10.2615 -10.2600 -10.2534 -10.2476 -10.2318 -10.2298 -10.2296 -10.2246 -10.2000 -10.1994 -10.1891 -10.1888 2.5094 2.5142 2.6159 2.6167 2.6234 2.6244 2.6538 2.6606 2.6624 2.6667 2.6687 2.6687 2.7208 2.7213 2.7217 2.7251 3.2868 3.2886 3.3245 3.3259 3.3283 3.3304 3.3702 3.3703 3.3940 3.3958 3.4041 3.4064 3.4100 3.4133 3.5121 3.5137 3.5138 3.5158 3.5731 3.5753 3.6396 3.6406 3.6474 3.6481 5.7473 5.7492 7.1053 7.1067 7.2117 7.2143 7.7391 7.7392 8.2169 8.2177 8.5241 8.5292 8.7307 8.7407 8.7995 8.8063 8.8420 8.8444 9.0038 9.0235 9.0468 9.0907 9.1024 9.1507 9.1971 9.2002 9.2479 9.2588 9.2692 9.2697 9.2810 9.3159 9.3556 9.3559 9.4213 9.4477 9.4783 9.4869 9.5043 9.5313 9.5353 9.5696 9.5710 9.6178 9.6186 9.6690 9.7102 9.7430 9.7532 9.7637 9.8339 9.8425 9.8634 9.9125 9.9883 9.9956 10.1724 10.1744 10.2667 10.2950 10.3346 10.3445 10.3768 10.3888 10.4004 10.4120 10.4421 10.4456 10.4604 10.4641 10.8030 10.8122 10.8505 10.8516 10.8967 10.9369 11.0197 11.0349 11.1161 11.1168 11.2338 11.2471 11.3128 11.3180 11.3963 11.4109 11.4291 11.4348 11.4770 11.5009 11.7221 11.7451 11.7723 11.7751 11.7954 11.7967 11.8326 11.8405 12.0238 12.0262 12.1572 12.1630 12.1898 12.2061 12.3095 12.3128 12.3965 12.4085 12.4339 12.4409 12.4932 12.4951 12.5235 12.5401 12.5534 12.5555 12.6966 12.6968 12.7325 12.7496 12.7531 12.7717 12.9668 12.9876 13.1065 13.1259 13.1406 13.1513 13.1887 13.1960 13.2039 13.2134 13.2162 13.2523 13.3695 13.3793 13.3903 13.4000 13.4272 13.4370 13.4497 13.4576 13.5523 13.5585 13.6381 13.6640 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9870 0.9519 0.9286 0.3689 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.4697 ev ! total energy = -2491.52045298 Ry Harris-Foulkes estimate = -2491.52045299 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -864.24373459 Ry hartree contribution = 554.00895466 Ry xc contribution = -458.70411757 Ry ewald contribution = -1722.58044558 Ry smearing contrib. (-TS) = -0.00110991 Ry convergence has been achieved in 19 iterations Writing output data file Y4CdRu.save init_run : 38.70s CPU 31.81s WALL ( 1 calls) electrons : 1851.11s CPU 1425.42s WALL ( 1 calls) Called by init_run: wfcinit : 34.17s CPU 28.40s WALL ( 1 calls) potinit : 0.52s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 1248.62s CPU 1091.72s WALL ( 20 calls) sum_band : 550.50s CPU 296.45s WALL ( 20 calls) v_of_rho : 3.92s CPU 2.15s WALL ( 20 calls) v_h : 0.32s CPU 0.17s WALL ( 20 calls) v_xc : 3.60s CPU 1.99s WALL ( 20 calls) newd : 45.39s CPU 33.19s WALL ( 20 calls) mix_rho : 2.28s CPU 1.50s WALL ( 20 calls) Called by c_bands: init_us_2 : 6.43s CPU 3.47s WALL ( 246 calls) cegterg : 1170.68s CPU 1048.46s WALL ( 120 calls) Called by sum_band: sum_band:bec : 11.90s CPU 6.10s WALL ( 120 calls) addusdens : 47.48s CPU 32.73s WALL ( 20 calls) Called by *egterg: h_psi : 751.30s CPU 615.43s WALL ( 586 calls) s_psi : 83.95s CPU 84.00s WALL ( 586 calls) g_psi : 1.90s CPU 1.84s WALL ( 460 calls) cdiaghg : 164.72s CPU 167.57s WALL ( 574 calls) cegterg:over : 70.05s CPU 69.99s WALL ( 460 calls) cegterg:upda : 55.55s CPU 58.30s WALL ( 460 calls) cegterg:last : 30.30s CPU 30.38s WALL ( 120 calls) cdiaghg:chol : 11.35s CPU 11.57s WALL ( 574 calls) cdiaghg:inve : 8.98s CPU 9.15s WALL ( 574 calls) cdiaghg:para : 19.84s CPU 20.04s WALL ( 1148 calls) Called by h_psi: h_psi:vloc : 594.63s CPU 458.63s WALL ( 586 calls) h_psi:vnl : 152.38s CPU 152.62s WALL ( 586 calls) add_vuspsi : 76.82s CPU 77.13s WALL ( 586 calls) General routines calbec : 157.03s CPU 122.02s WALL ( 706 calls) fft : 11.49s CPU 6.42s WALL ( 614 calls) ffts : 0.96s CPU 0.51s WALL ( 160 calls) fftw : 653.68s CPU 426.14s WALL ( 504024 calls) interpolate : 5.46s CPU 2.89s WALL ( 160 calls) Parallel routines fft_scatter : 176.32s CPU 142.80s WALL ( 504798 calls) PWSCF : 31m45.86s CPU 24m53.94s WALL This run was terminated on: 0:52:45 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=