Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:24: 5 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 396 114 30 32216 4966 684 Max 398 115 31 32219 4993 689 Sum 14273 4117 1093 1159801 179221 24685 bravais-lattice index = 14 lattice parameter (alat) = 16.7505 a.u. unit-cell volume = 4252.3634 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 216.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 46.0000 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)= 16.750531 celldm(2)= 1.000000 celldm(3)= 0.904783 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.904783 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.105237 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops. (no inversion) found (note: 4 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 inv. 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 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [1,1,0] s_v'-s_v' 4 -4 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 0.3684123), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3684123), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3684123), wk = 0.1481481 k( 7) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 -0.3333333 0.3684123), 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: 1159801 G-vectors FFT dimensions: ( 135, 135, 125) Smooth grid: 179221 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.00 Mb ( 1260, 260) NL pseudopotentials 6.54 Mb ( 630, 680) Each V/rho on FFT grid 1.11 Mb ( 72900) Each G-vector array 0.25 Mb ( 32218) G-vector shells 0.11 Mb ( 13816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.00 Mb ( 1260, 1040) Each subspace H/S matrix 1.03 Mb ( 260, 260) Each matrix 5.40 Mb ( 680, 2, 260) Arrays for rho mixing 8.90 Mb ( 72900, 8) Initial potential from superposition of free atoms starting charge 215.91083, renormalised to 216.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 15.3 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 10.4 total cpu time spent up to now is 124.2 secs total energy = -1703.89551112 Ry Harris-Foulkes estimate = -1704.29069805 Ry estimated scf accuracy < 0.53203259 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 9.0 total cpu time spent up to now is 190.9 secs total energy = -1703.79828735 Ry Harris-Foulkes estimate = -1704.54017096 Ry estimated scf accuracy < 2.04366382 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 10.2 total cpu time spent up to now is 250.9 secs total energy = -1704.17620860 Ry Harris-Foulkes estimate = -1704.19476967 Ry estimated scf accuracy < 0.04754980 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 10.5 total cpu time spent up to now is 299.8 secs total energy = -1704.18340010 Ry Harris-Foulkes estimate = -1704.18492013 Ry estimated scf accuracy < 0.00505154 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.34E-06, avg # of iterations = 11.6 total cpu time spent up to now is 380.2 secs total energy = -1704.18544849 Ry Harris-Foulkes estimate = -1704.18578084 Ry estimated scf accuracy < 0.00085347 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 4.4 total cpu time spent up to now is 414.6 secs total energy = -1704.18551706 Ry Harris-Foulkes estimate = -1704.18572122 Ry estimated scf accuracy < 0.00055822 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 3.8 total cpu time spent up to now is 444.5 secs total energy = -1704.18559396 Ry Harris-Foulkes estimate = -1704.18572253 Ry estimated scf accuracy < 0.00051036 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-07, avg # of iterations = 2.5 total cpu time spent up to now is 471.6 secs total energy = -1704.18565439 Ry Harris-Foulkes estimate = -1704.18566536 Ry estimated scf accuracy < 0.00002106 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 5.9 total cpu time spent up to now is 526.2 secs total energy = -1704.18566923 Ry Harris-Foulkes estimate = -1704.18568704 Ry estimated scf accuracy < 0.00007549 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 4.1 total cpu time spent up to now is 556.9 secs total energy = -1704.18567505 Ry Harris-Foulkes estimate = -1704.18567686 Ry estimated scf accuracy < 0.00000415 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 6.1 total cpu time spent up to now is 595.8 secs total energy = -1704.18567586 Ry Harris-Foulkes estimate = -1704.18567631 Ry estimated scf accuracy < 0.00000075 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 5.9 total cpu time spent up to now is 646.1 secs total energy = -1704.18567593 Ry Harris-Foulkes estimate = -1704.18567667 Ry estimated scf accuracy < 0.00000250 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 6.9 total cpu time spent up to now is 681.9 secs total energy = -1704.18567622 Ry Harris-Foulkes estimate = -1704.18567628 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-11, avg # of iterations = 5.8 total cpu time spent up to now is 719.5 secs total energy = -1704.18567627 Ry Harris-Foulkes estimate = -1704.18567628 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 5.4 total cpu time spent up to now is 762.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22457 PWs) bands (ev): -34.7615 -34.7615 -34.7612 -34.7612 -34.7580 -34.7580 -34.7580 -34.7580 -34.4883 -34.4883 -34.4882 -34.4882 -34.4850 -34.4850 -34.4849 -34.4849 -34.4446 -34.4446 -34.4445 -34.4445 -34.4444 -34.4444 -34.4442 -34.4442 -16.0191 -16.0191 -16.0156 -16.0156 -16.0021 -16.0021 -15.9965 -15.9965 -15.7607 -15.7607 -15.7508 -15.7508 -15.7423 -15.7423 -15.7396 -15.7396 -15.7214 -15.7214 -15.7210 -15.7210 -15.7118 -15.7118 -15.7006 -15.7006 -15.6575 -15.6575 -15.6345 -15.6345 -15.6310 -15.6310 -15.6252 -15.6252 -15.6067 -15.6067 -15.5998 -15.5998 -15.5984 -15.5984 -15.5945 -15.5945 -15.3813 -15.3813 -15.3799 -15.3799 -15.3722 -15.3722 -15.3717 -15.3717 -15.3660 -15.3660 -15.3596 -15.3596 -15.3522 -15.3522 -15.3481 -15.3481 -15.3403 -15.3403 -15.3325 -15.3325 -15.3287 -15.3287 -15.3278 -15.3278 -15.3054 -15.3054 -15.3040 -15.3040 -15.3023 -15.3023 -15.3007 -15.3007 -2.2243 -2.2243 -2.2238 -2.2238 -1.9891 -1.9891 -1.9759 -1.9759 -1.8713 -1.8713 -1.8636 -1.8636 -1.8200 -1.8200 -1.8072 -1.8072 -1.7711 -1.7711 -1.7668 -1.7668 -1.7555 -1.7555 -1.7443 -1.7443 -1.7226 -1.7226 -1.7153 -1.7153 -1.7131 -1.7131 -1.7116 -1.7116 -1.3232 -1.3232 -1.3213 -1.3213 -1.1552 -1.1552 -1.1519 -1.1519 -1.1318 -1.1318 -1.1231 -1.1231 -1.1061 -1.1061 -1.1053 -1.1053 -1.0694 -1.0694 -1.0686 -1.0686 -1.0286 -1.0286 -1.0206 -1.0206 -1.0119 -1.0119 -1.0114 -1.0114 -0.9713 -0.9713 -0.9660 -0.9660 -0.9169 -0.9169 -0.9156 -0.9156 -0.9029 -0.9029 -0.9006 -0.9006 -0.8138 -0.8138 -0.8116 -0.8116 -0.7565 -0.7565 -0.7556 -0.7556 1.1839 1.1839 2.0935 2.0935 3.2482 3.2482 3.4569 3.4569 3.4757 3.4757 3.5346 3.5346 4.7204 4.7204 4.9358 4.9358 5.1764 5.1764 5.1805 5.1805 5.3310 5.3310 5.7182 5.7182 5.7441 5.7441 5.7569 5.7569 6.1841 6.1841 6.2999 6.2999 6.4477 6.4477 6.4588 6.4588 6.9658 6.9658 7.2082 7.2082 7.2134 7.2134 7.2539 7.2539 7.3159 7.3159 7.5105 7.5105 7.7217 7.7217 7.7226 7.7226 7.7282 7.7282 7.7908 7.7908 8.1395 8.1395 8.4307 8.4307 8.6154 8.6154 8.6288 8.6288 8.6423 8.6423 8.8401 8.8401 8.8617 8.8617 8.8641 8.8641 9.0463 9.0463 9.1241 9.1241 9.2385 9.2385 9.3154 9.3155 9.3170 9.3170 9.4104 9.4105 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 0.9859 0.9859 0.9795 0.9795 0.7082 0.7082 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3684 ( 22389 PWs) bands (ev): -34.7606 -34.7606 -34.7604 -34.7604 -34.7589 -34.7589 -34.7588 -34.7588 -34.4882 -34.4882 -34.4882 -34.4882 -34.4849 -34.4849 -34.4849 -34.4849 -34.4446 -34.4446 -34.4445 -34.4445 -34.4444 -34.4444 -34.4443 -34.4443 -16.0130 -16.0130 -16.0117 -16.0117 -16.0049 -16.0049 -16.0016 -16.0016 -15.7553 -15.7553 -15.7502 -15.7502 -15.7411 -15.7411 -15.7398 -15.7398 -15.7211 -15.7211 -15.7165 -15.7165 -15.7160 -15.7160 -15.7057 -15.7057 -15.6514 -15.6514 -15.6380 -15.6380 -15.6329 -15.6329 -15.6283 -15.6283 -15.6046 -15.6046 -15.6011 -15.6011 -15.5981 -15.5981 -15.5959 -15.5959 -15.3805 -15.3805 -15.3799 -15.3799 -15.3687 -15.3687 -15.3683 -15.3683 -15.3620 -15.3620 -15.3581 -15.3581 -15.3501 -15.3501 -15.3470 -15.3470 -15.3398 -15.3398 -15.3356 -15.3356 -15.3314 -15.3314 -15.3306 -15.3306 -15.3070 -15.3070 -15.3058 -15.3058 -15.3056 -15.3056 -15.3039 -15.3039 -2.2235 -2.2235 -2.2233 -2.2233 -1.9847 -1.9847 -1.9781 -1.9781 -1.8679 -1.8679 -1.8640 -1.8640 -1.8122 -1.8122 -1.8052 -1.8052 -1.7713 -1.7713 -1.7687 -1.7687 -1.7493 -1.7493 -1.7437 -1.7437 -1.7197 -1.7197 -1.7150 -1.7150 -1.7119 -1.7119 -1.7104 -1.7104 -1.3220 -1.3220 -1.3211 -1.3211 -1.1535 -1.1535 -1.1517 -1.1517 -1.1267 -1.1267 -1.1225 -1.1225 -1.1065 -1.1065 -1.1057 -1.1057 -1.0703 -1.0703 -1.0697 -1.0697 -1.0295 -1.0295 -1.0254 -1.0254 -1.0084 -1.0084 -1.0075 -1.0075 -0.9728 -0.9728 -0.9706 -0.9706 -0.9185 -0.9185 -0.9180 -0.9180 -0.9042 -0.9042 -0.9030 -0.9030 -0.8144 -0.8144 -0.8133 -0.8133 -0.7660 -0.7660 -0.7655 -0.7655 1.4406 1.4406 2.0194 2.0194 2.7424 2.7424 3.0963 3.0963 3.6466 3.6466 3.6612 3.6612 4.5419 4.5419 4.5514 4.5514 5.1772 5.1772 5.6527 5.6527 5.7293 5.7293 5.7988 5.7988 6.0429 6.0429 6.0441 6.0441 6.0546 6.0546 6.5103 6.5103 6.5715 6.5715 6.5799 6.5799 6.7003 6.7003 6.8408 6.8408 7.3795 7.3795 7.3925 7.3925 7.5811 7.5811 7.6407 7.6407 7.8790 7.8790 7.9694 7.9694 7.9845 7.9845 8.1883 8.1883 8.1902 8.1902 8.3920 8.3920 8.4262 8.4262 8.4439 8.4439 8.4672 8.4672 8.4707 8.4707 8.7020 8.7020 8.7034 8.7034 8.7312 8.7312 8.8775 8.8775 8.9242 8.9242 8.9799 8.9799 8.9816 8.9816 9.2105 9.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 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 ( 22390 PWs) bands (ev): -34.7614 -34.7614 -34.7613 -34.7613 -34.7580 -34.7580 -34.7580 -34.7580 -34.4883 -34.4883 -34.4882 -34.4882 -34.4849 -34.4849 -34.4849 -34.4849 -34.4446 -34.4446 -34.4445 -34.4445 -34.4443 -34.4443 -34.4442 -34.4442 -16.0187 -16.0178 -16.0169 -16.0161 -16.0009 -16.0005 -15.9981 -15.9977 -15.7575 -15.7561 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7026 0.6328 0.0030 0.0019 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 0.0000 0.0000 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 0.3684 ( 22382 PWs) bands (ev): -34.7606 -34.7606 -34.7605 -34.7605 -34.7589 -34.7589 -34.7588 -34.7588 -34.4882 -34.4882 -34.4882 -34.4882 -34.4849 -34.4849 -34.4849 -34.4849 -34.4446 -34.4446 -34.4445 -34.4445 -34.4444 -34.4444 -34.4443 -34.4443 -16.0131 -16.0124 -16.0123 -16.0116 -16.0044 -16.0039 -16.0027 -16.0022 -15.7536 -15.7528 -15.7503 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-1.0094 -1.0088 -1.0074 -1.0064 -0.9753 -0.9749 -0.9718 -0.9713 -0.9199 -0.9195 -0.9169 -0.9159 -0.9056 -0.9043 -0.9019 -0.9017 -0.8141 -0.8138 -0.8124 -0.8124 -0.7664 -0.7659 -0.7656 -0.7653 1.6079 1.6079 1.9399 1.9400 2.6797 2.6799 2.9144 2.9149 3.7063 3.7063 3.7341 3.7342 4.4917 4.4930 4.5292 4.5298 5.0264 5.0273 5.0745 5.0753 5.7031 5.7039 5.8166 5.8172 5.9861 5.9885 6.1562 6.1586 6.4308 6.4367 6.6561 6.6641 6.8408 6.8455 6.9930 6.9953 7.1909 7.1952 7.3139 7.3158 7.3635 7.3705 7.4215 7.4246 7.4458 7.4462 7.6210 7.6216 7.6684 7.6726 7.8264 7.8367 7.9115 7.9137 7.9217 7.9306 8.1445 8.1457 8.2582 8.2593 8.3338 8.3354 8.3859 8.3910 8.4625 8.4686 8.4726 8.4799 8.5190 8.5206 8.5367 8.5386 8.7743 8.7760 8.8134 8.8142 8.9417 8.9444 9.0039 9.0059 9.1832 9.1863 9.3102 9.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9945 0.0286 0.0252 0.0008 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 k = 0.3333 0.3333-0.0000 ( 22416 PWs) bands (ev): -34.7614 -34.7614 -34.7613 -34.7613 -34.7580 -34.7580 -34.7580 -34.7580 -34.4883 -34.4883 -34.4882 -34.4882 -34.4849 -34.4849 -34.4849 -34.4849 -34.4446 -34.4446 -34.4445 -34.4445 -34.4444 -34.4444 -34.4442 -34.4442 -16.0181 -16.0175 -16.0172 -16.0167 -16.0002 -15.9999 -15.9988 -15.9985 -15.7545 -15.7533 -15.7500 -15.7500 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-1.0120 -1.0109 -1.0108 -0.9730 -0.9724 -0.9717 -0.9715 -0.9152 -0.9150 -0.9142 -0.9139 -0.9027 -0.9025 -0.9021 -0.9008 -0.8118 -0.8111 -0.8108 -0.8103 -0.7568 -0.7565 -0.7560 -0.7559 1.5221 1.5221 1.7779 1.7779 3.1091 3.1091 3.3114 3.3158 3.4205 3.4221 3.5122 3.5160 4.7736 4.7794 4.8093 4.8104 4.8967 4.9133 5.2101 5.2237 5.3114 5.3117 5.3244 5.3275 6.1132 6.1136 6.2848 6.2920 6.4504 6.4590 6.4683 6.4686 6.7782 6.7796 6.8819 6.8841 6.9658 6.9667 7.1217 7.1258 7.3623 7.3646 7.3846 7.3851 7.5523 7.5558 7.5926 7.6018 7.6345 7.6491 7.7318 7.7429 7.8028 7.8042 7.9843 7.9853 7.9928 7.9968 8.0890 8.0918 8.1360 8.1376 8.2979 8.2979 8.4106 8.4137 8.4748 8.4750 8.4801 8.4811 8.6384 8.6389 8.7381 8.7389 9.1526 9.1593 9.3202 9.3217 9.4184 9.4250 9.5404 9.5412 9.5885 9.5893 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 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-1.0069 -0.9762 -0.9753 -0.9739 -0.9726 -0.9196 -0.9176 -0.9160 -0.9144 -0.9048 -0.9045 -0.9036 -0.9018 -0.8134 -0.8125 -0.8121 -0.8116 -0.7667 -0.7664 -0.7658 -0.7655 1.7394 1.7394 1.9273 1.9274 2.7866 2.7869 2.9123 2.9134 3.3336 3.3336 3.5638 3.5651 4.1568 4.1571 4.3149 4.3156 5.2380 5.2387 5.6342 5.6343 5.8606 5.8675 6.0720 6.0822 6.2534 6.2542 6.2700 6.2768 6.5337 6.5387 6.5997 6.6011 6.9372 6.9442 6.9831 6.9962 7.0374 7.0435 7.1721 7.1741 7.2659 7.2739 7.3906 7.3947 7.4581 7.4592 7.5490 7.5554 7.6080 7.6087 7.7950 7.7986 7.9403 7.9423 8.0380 8.0417 8.1092 8.1132 8.1300 8.1372 8.2272 8.2340 8.3547 8.3557 8.3610 8.3636 8.4759 8.4764 8.5143 8.5163 8.6148 8.6174 8.6735 8.6743 8.7659 8.7674 8.8293 8.8312 8.9924 8.9980 9.1527 9.1548 9.2441 9.2472 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 0.9990 0.9988 0.5019 0.3582 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 0.0000 0.0000 0.0000 0.0000 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 ( 22416 PWs) bands (ev): -34.7614 -34.7614 -34.7613 -34.7613 -34.7580 -34.7580 -34.7580 -34.7580 -34.4883 -34.4883 -34.4882 -34.4882 -34.4849 -34.4849 -34.4849 -34.4849 -34.4446 -34.4446 -34.4445 -34.4445 -34.4443 -34.4443 -34.4443 -34.4443 -16.0181 -16.0175 -16.0172 -16.0167 -16.0002 -15.9999 -15.9988 -15.9985 -15.7545 -15.7533 -15.7500 -15.7500 -15.7456 -15.7444 -15.7442 -15.7433 -15.7229 -15.7209 -15.7182 -15.7156 -15.7128 -15.7111 -15.7082 -15.7072 -15.6489 -15.6471 -15.6449 -15.6406 -15.6294 -15.6280 -15.6275 -15.6267 -15.6030 -15.6024 -15.6013 -15.5997 -15.5986 -15.5971 -15.5970 -15.5963 -15.3797 -15.3796 -15.3795 -15.3791 -15.3712 -15.3708 -15.3697 -15.3697 -15.3661 -15.3659 -15.3643 -15.3638 -15.3522 -15.3512 -15.3512 -15.3505 -15.3354 -15.3349 -15.3319 -15.3315 -15.3310 -15.3310 -15.3300 -15.3300 -15.3048 -15.3044 -15.3043 -15.3043 -15.3020 -15.3020 -15.3016 -15.3016 -2.2239 -2.2237 -2.2237 -2.2236 -1.9867 -1.9838 -1.9829 -1.9794 -1.8700 -1.8690 -1.8685 -1.8663 -1.8155 -1.8143 -1.8127 -1.8108 -1.7690 -1.7685 -1.7675 -1.7672 -1.7526 -1.7503 -1.7498 -1.7475 -1.7220 -1.7216 -1.7204 -1.7193 -1.7125 -1.7113 -1.7104 -1.7102 -1.3239 -1.3238 -1.3225 -1.3218 -1.1545 -1.1539 -1.1533 -1.1523 -1.1291 -1.1290 -1.1279 -1.1260 -1.1055 -1.1052 -1.1041 -1.1041 -1.0678 -1.0674 -1.0667 -1.0663 -1.0236 -1.0234 -1.0224 -1.0205 -1.0124 -1.0120 -1.0109 -1.0108 -0.9729 -0.9724 -0.9717 -0.9715 -0.9150 -0.9150 -0.9141 -0.9140 -0.9027 -0.9025 -0.9021 -0.9008 -0.8119 -0.8109 -0.8106 -0.8105 -0.7567 -0.7565 -0.7560 -0.7559 1.5221 1.5221 1.7778 1.7779 3.1091 3.1091 3.3113 3.3157 3.4205 3.4221 3.5122 3.5160 4.7736 4.7794 4.8093 4.8104 4.8966 4.9133 5.2101 5.2237 5.3114 5.3118 5.3244 5.3275 6.1132 6.1136 6.2849 6.2920 6.4504 6.4590 6.4683 6.4686 6.7782 6.7795 6.8819 6.8841 6.9658 6.9667 7.1217 7.1258 7.3623 7.3646 7.3847 7.3851 7.5523 7.5558 7.5926 7.6018 7.6345 7.6492 7.7318 7.7429 7.8028 7.8042 7.9842 7.9853 7.9928 7.9968 8.0890 8.0918 8.1360 8.1376 8.2979 8.2979 8.4106 8.4137 8.4748 8.4749 8.4801 8.4811 8.6384 8.6389 8.7381 8.7389 9.1526 9.1593 9.3202 9.3217 9.4184 9.4250 9.5404 9.5411 9.5885 9.5893 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 0.0008 0.0007 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3684 ( 22396 PWs) bands (ev): -34.7605 -34.7605 -34.7605 -34.7605 -34.7589 -34.7589 -34.7588 -34.7588 -34.4882 -34.4882 -34.4882 -34.4882 -34.4849 -34.4849 -34.4849 -34.4849 -34.4446 -34.4446 -34.4445 -34.4445 -34.4444 -34.4444 -34.4443 -34.4443 -16.0129 -16.0124 -16.0123 -16.0119 -16.0039 -16.0035 -16.0030 -16.0026 -15.7518 -15.7509 -15.7496 -15.7495 -15.7424 -15.7422 -15.7410 -15.7402 -15.7219 -15.7206 -15.7183 -15.7168 -15.7161 -15.7119 -15.7119 -15.7104 -15.6452 -15.6439 -15.6424 -15.6381 -15.6348 -15.6328 -15.6313 -15.6303 -15.6037 -15.6029 -15.6022 -15.5996 -15.5995 -15.5971 -15.5970 -15.5959 -15.3800 -15.3793 -15.3790 -15.3785 -15.3694 -15.3687 -15.3680 -15.3679 -15.3624 -15.3612 -15.3602 -15.3593 -15.3506 -15.3484 -15.3482 -15.3475 -15.3385 -15.3377 -15.3362 -15.3358 -15.3322 -15.3322 -15.3311 -15.3310 -15.3079 -15.3077 -15.3069 -15.3069 -15.3048 -15.3044 -15.3039 -15.3034 -2.2232 -2.2232 -2.2230 -2.2230 -1.9840 -1.9840 -1.9807 -1.9801 -1.8689 -1.8682 -1.8656 -1.8652 -1.8110 -1.8101 -1.8054 -1.8046 -1.7731 -1.7716 -1.7675 -1.7655 -1.7492 -1.7471 -1.7469 -1.7443 -1.7221 -1.7212 -1.7197 -1.7187 -1.7112 -1.7091 -1.7081 -1.7074 -1.3252 -1.3240 -1.3206 -1.3199 -1.1556 -1.1539 -1.1507 -1.1494 -1.1278 -1.1269 -1.1231 -1.1223 -1.1064 -1.1063 -1.1053 -1.1053 -1.0691 -1.0689 -1.0679 -1.0674 -1.0279 -1.0259 -1.0238 -1.0237 -1.0100 -1.0090 -1.0077 -1.0069 -0.9762 -0.9753 -0.9739 -0.9726 -0.9197 -0.9174 -0.9161 -0.9144 -0.9048 -0.9045 -0.9036 -0.9018 -0.8135 -0.8124 -0.8120 -0.8118 -0.7666 -0.7664 -0.7659 -0.7655 1.7394 1.7394 1.9273 1.9274 2.7866 2.7869 2.9122 2.9134 3.3337 3.3337 3.5638 3.5651 4.1569 4.1571 4.3149 4.3155 5.2379 5.2387 5.6342 5.6343 5.8606 5.8674 6.0720 6.0822 6.2534 6.2542 6.2700 6.2768 6.5337 6.5387 6.5997 6.6011 6.9372 6.9442 6.9831 6.9962 7.0374 7.0435 7.1721 7.1741 7.2659 7.2739 7.3906 7.3947 7.4581 7.4591 7.5490 7.5554 7.6080 7.6087 7.7950 7.7986 7.9403 7.9423 8.0380 8.0417 8.1092 8.1132 8.1299 8.1371 8.2272 8.2339 8.3546 8.3557 8.3610 8.3636 8.4760 8.4764 8.5143 8.5163 8.6147 8.6174 8.6735 8.6743 8.7659 8.7674 8.8293 8.8312 8.9924 8.9980 9.1527 9.1548 9.2442 9.2473 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 0.9990 0.9988 0.5022 0.3585 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 0.0000 0.0000 0.0000 0.0000 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 7.2660 ev ! total energy = -1704.18567627 Ry Harris-Foulkes estimate = -1704.18567628 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -725.66905538 Ry hartree contribution = 454.16966402 Ry xc contribution = -327.67804337 Ry ewald contribution = -1105.00748093 Ry smearing contrib. (-TS) = -0.00076062 Ry convergence has been achieved in 15 iterations Writing output data file Ca3Cd2.save init_run : 17.15s CPU 12.99s WALL ( 1 calls) electrons : 939.60s CPU 747.79s WALL ( 1 calls) Called by init_run: wfcinit : 11.88s CPU 8.93s WALL ( 1 calls) potinit : 0.73s CPU 0.62s WALL ( 1 calls) Called by electrons: c_bands : 673.56s CPU 596.36s WALL ( 16 calls) sum_band : 228.90s CPU 124.72s WALL ( 16 calls) v_of_rho : 2.29s CPU 1.19s WALL ( 16 calls) v_h : 0.15s CPU 0.09s WALL ( 16 calls) v_xc : 2.14s CPU 1.10s WALL ( 16 calls) newd : 34.25s CPU 25.21s WALL ( 16 calls) mix_rho : 1.20s CPU 0.72s WALL ( 16 calls) Called by c_bands: init_us_2 : 2.39s CPU 1.27s WALL ( 264 calls) cegterg : 640.90s CPU 579.33s WALL ( 128 calls) Called by sum_band: sum_band:bec : 11.58s CPU 5.88s WALL ( 128 calls) addusdens : 36.26s CPU 25.16s WALL ( 16 calls) Called by *egterg: h_psi : 294.07s CPU 228.42s WALL ( 1046 calls) s_psi : 40.21s CPU 40.12s WALL ( 1046 calls) g_psi : 0.74s CPU 0.74s WALL ( 910 calls) cdiaghg : 223.76s CPU 227.39s WALL ( 1030 calls) cegterg:over : 32.68s CPU 32.66s WALL ( 910 calls) cegterg:upda : 28.82s CPU 30.41s WALL ( 910 calls) cegterg:last : 11.52s CPU 11.59s WALL ( 136 calls) cdiaghg:chol : 15.29s CPU 15.66s WALL ( 1030 calls) cdiaghg:inve : 11.88s CPU 12.12s WALL ( 1030 calls) cdiaghg:para : 25.59s CPU 25.75s WALL ( 2060 calls) Called by h_psi: h_psi:vloc : 225.42s CPU 160.04s WALL ( 1046 calls) h_psi:vnl : 66.28s CPU 66.65s WALL ( 1046 calls) add_vuspsi : 34.28s CPU 34.65s WALL ( 1046 calls) General routines calbec : 62.75s CPU 47.64s WALL ( 1174 calls) fft : 4.71s CPU 2.51s WALL ( 490 calls) ffts : 0.42s CPU 0.23s WALL ( 128 calls) fftw : 228.84s CPU 139.91s WALL ( 468116 calls) interpolate : 1.72s CPU 0.90s WALL ( 128 calls) Parallel routines fft_scatter : 80.67s CPU 60.73s WALL ( 468734 calls) PWSCF : 16m 5.40s CPU 12m52.07s WALL This run was terminated on: 18:36:57 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=