Program PWSCF v.5.4.0 starts on 22Mar2017 at 6: 9:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 33 9 2323 1743 254 Max 41 34 10 2327 1757 260 Sum 2901 2415 669 167433 126043 18445 bravais-lattice index = 14 lattice parameter (alat) = 10.8357 a.u. unit-cell volume = 1701.1047 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.835689 celldm(2)= 0.961632 celldm(3)= 1.390478 celldm(4)= 0.007330 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 0.961632 0.000000 ) a(3) = ( 0.000000 0.010193 1.390440 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.039898 -0.007623 ) b(3) = ( 0.000000 0.000000 0.719197 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2397322), wk = 0.0416667 k( 3) = ( 0.0000000 0.2599746 -0.0019057), wk = 0.0416667 k( 4) = ( 0.0000000 0.2599746 0.2378264), wk = 0.0416667 k( 5) = ( 0.0000000 0.2599746 -0.2416379), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5199492 0.0038115), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5199492 0.2435437), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2397322), wk = 0.0833333 k( 10) = ( 0.2500000 0.2599746 -0.0019057), wk = 0.0833333 k( 11) = ( 0.2500000 0.2599746 0.2378264), wk = 0.0833333 k( 12) = ( 0.2500000 0.2599746 -0.2416379), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5199492 0.0038115), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5199492 0.2435437), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2397322), wk = 0.0416667 k( 17) = ( -0.5000000 0.2599746 -0.0019057), wk = 0.0416667 k( 18) = ( -0.5000000 0.2599746 0.2378264), wk = 0.0416667 k( 19) = ( -0.5000000 0.2599746 -0.2416379), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5199492 0.0038115), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5199492 0.2435437), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 167433 G-vectors FFT dimensions: ( 64, 60, 90) Smooth grid: 126043 G-vectors FFT dimensions: ( 60, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.33 Mb ( 474, 184) NL pseudopotentials 1.16 Mb ( 237, 320) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2327) G-vector shells 0.02 Mb ( 2208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.32 Mb ( 474, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 1.80 Mb ( 320, 2, 184) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 153.96118, renormalised to 154.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 37.5 secs total energy = -1290.88560642 Ry Harris-Foulkes estimate = -1293.30063425 Ry estimated scf accuracy < 3.17136121 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.3 total cpu time spent up to now is 67.1 secs total energy = -1287.34902510 Ry Harris-Foulkes estimate = -1297.04034221 Ry estimated scf accuracy < 37.63639682 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.8 total cpu time spent up to now is 96.6 secs total energy = -1292.54937475 Ry Harris-Foulkes estimate = -1292.95425093 Ry estimated scf accuracy < 1.38737523 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 118.5 secs total energy = -1292.60088087 Ry Harris-Foulkes estimate = -1292.66703881 Ry estimated scf accuracy < 0.34032425 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 3.1 total cpu time spent up to now is 142.5 secs total energy = -1292.59903624 Ry Harris-Foulkes estimate = -1292.63406398 Ry estimated scf accuracy < 0.13974383 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-05, avg # of iterations = 3.6 total cpu time spent up to now is 167.4 secs total energy = -1292.60905578 Ry Harris-Foulkes estimate = -1292.61656831 Ry estimated scf accuracy < 0.05026794 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 189.5 secs total energy = -1292.61135191 Ry Harris-Foulkes estimate = -1292.61198951 Ry estimated scf accuracy < 0.00265635 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 4.6 total cpu time spent up to now is 217.7 secs total energy = -1292.61146703 Ry Harris-Foulkes estimate = -1292.61188954 Ry estimated scf accuracy < 0.00163386 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.0 total cpu time spent up to now is 238.4 secs total energy = -1292.61165132 Ry Harris-Foulkes estimate = -1292.61175687 Ry estimated scf accuracy < 0.00044378 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 259.7 secs total energy = -1292.61168967 Ry Harris-Foulkes estimate = -1292.61173941 Ry estimated scf accuracy < 0.00021135 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 279.8 secs total energy = -1292.61171221 Ry Harris-Foulkes estimate = -1292.61171844 Ry estimated scf accuracy < 0.00002556 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 1.2 total cpu time spent up to now is 300.2 secs total energy = -1292.61171517 Ry Harris-Foulkes estimate = -1292.61171668 Ry estimated scf accuracy < 0.00000802 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 1.4 total cpu time spent up to now is 322.1 secs total energy = -1292.61171582 Ry Harris-Foulkes estimate = -1292.61171638 Ry estimated scf accuracy < 0.00000146 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-10, avg # of iterations = 2.4 total cpu time spent up to now is 347.1 secs total energy = -1292.61171611 Ry Harris-Foulkes estimate = -1292.61171615 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 368.5 secs total energy = -1292.61171613 Ry Harris-Foulkes estimate = -1292.61171614 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 390.2 secs total energy = -1292.61171613 Ry Harris-Foulkes estimate = -1292.61171615 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 410.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15777 PWs) bands (ev): -46.7529 -46.7529 -46.7521 -46.7521 -46.4454 -46.4454 -46.4446 -46.4446 -46.3497 -46.3497 -46.3496 -46.3496 -19.5187 -19.5187 -19.5113 -19.5113 -19.4124 -19.4124 -19.3834 -19.3834 -19.2403 -19.2403 -19.2030 -19.2030 -19.1535 -19.1535 -19.1469 -19.1469 -19.1345 -19.1345 -19.1164 -19.1164 -18.9815 -18.9815 -18.9672 -18.9672 -18.7551 -18.7551 -18.6708 -18.6708 -18.6058 -18.6058 -18.5572 -18.5572 -18.4925 -18.4925 -18.4595 -18.4595 -18.4555 -18.4555 -18.3947 -18.3947 -18.3124 -18.3124 -18.2835 -18.2835 -18.2523 -18.2523 -18.2310 -18.2310 -18.2023 -18.2023 -18.1447 -18.1447 -18.0927 -18.0927 -18.0650 -18.0650 -18.0247 -18.0247 -18.0161 -18.0161 -2.5046 -2.5046 -2.3682 -2.3682 -2.0470 -2.0470 -1.9253 -1.9253 -1.8604 -1.8604 -1.8135 -1.8135 -1.7750 -1.7750 -1.5974 -1.5974 -1.5494 -1.5494 -1.4664 -1.4664 -1.4593 -1.4593 -1.4263 -1.4263 -1.4095 -1.4095 -1.3862 -1.3862 -1.3186 -1.3186 -1.1221 -1.1221 -1.1126 -1.1126 -0.9791 -0.9791 -0.6529 -0.6529 -0.5603 -0.5603 -0.2776 -0.2776 -0.2530 -0.2530 -0.2318 -0.2318 -0.0067 -0.0067 0.0625 0.0625 0.0905 0.0905 0.1354 0.1354 0.1466 0.1466 0.1834 0.1834 0.1891 0.1891 0.2586 0.2586 0.2946 0.2946 0.3332 0.3332 0.3586 0.3586 0.3991 0.3991 0.4148 0.4148 3.1115 3.1115 3.1576 3.1576 3.1615 3.1615 3.2067 3.2067 3.2487 3.2487 3.2999 3.2999 4.7095 4.7095 4.8364 4.8364 4.8635 4.8635 4.8839 4.8839 7.4535 7.4535 10.5190 10.5190 10.5543 10.5543 12.2085 12.2085 12.3532 12.3532 12.4732 12.4732 13.1131 13.1131 13.4156 13.4156 13.6858 13.6858 13.9740 13.9740 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 0.9998 0.9998 0.9998 0.9998 0.9945 0.9945 0.8915 0.8915 0.1601 0.1601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2397 ( 15771 PWs) bands (ev): -46.7529 -46.7529 -46.7521 -46.7521 -46.4454 -46.4454 -46.4446 -46.4446 -46.3497 -46.3497 -46.3496 -46.3496 -19.5455 -19.5451 -19.5215 -19.5210 -19.3976 -19.3922 -19.3580 -19.3518 -19.2562 -19.2515 -19.2275 -19.2262 -19.1689 -19.1664 -19.1465 -19.1408 -19.1142 -19.1099 -19.0948 -19.0943 -18.9891 -18.9878 -18.9544 -18.9516 -18.7545 -18.7529 -18.6733 -18.6671 -18.6059 -18.6050 -18.5534 -18.5499 -18.4996 -18.4980 -18.4724 -18.4686 -18.4534 -18.4519 -18.3850 -18.3835 -18.3134 -18.3125 -18.2909 -18.2828 -18.2713 -18.2601 -18.2386 -18.2331 -18.1954 -18.1938 -18.1441 -18.1429 -18.0916 -18.0894 -18.0660 -18.0659 -18.0297 -18.0288 -18.0174 -18.0169 -2.4729 -2.4727 -2.3966 -2.3965 -1.9841 -1.9838 -1.9006 -1.9005 -1.8581 -1.8573 -1.8260 -1.8256 -1.6952 -1.6926 -1.6737 -1.6710 -1.5720 -1.5689 -1.5374 -1.5348 -1.5048 -1.5020 -1.4603 -1.4529 -1.3777 -1.3743 -1.3281 -1.3260 -1.2487 -1.2471 -1.2148 -1.2116 -1.1686 -1.1647 -1.0781 -1.0724 -0.4619 -0.4538 -0.4020 -0.3950 -0.2717 -0.2606 -0.2334 -0.2276 -0.1786 -0.1733 -0.1324 -0.1286 -0.0039 0.0025 0.0212 0.0351 0.0885 0.1054 0.1210 0.1267 0.1422 0.1513 0.1531 0.1700 0.2277 0.2364 0.3137 0.3242 0.3400 0.3461 0.3590 0.3748 0.3904 0.3955 0.4515 0.4540 3.1310 3.1332 3.1543 3.1575 3.1711 3.1739 3.1951 3.1998 3.2546 3.2567 3.2800 3.2829 4.7430 4.7430 4.8098 4.8099 4.8688 4.8689 4.8793 4.8794 7.8787 7.8788 9.0441 9.0443 12.1329 12.1351 12.4070 12.4099 12.5562 12.5580 12.5845 12.5850 12.8154 12.8173 13.2337 13.2364 13.3133 13.3140 13.3722 13.3746 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 0.9999 0.9999 0.9996 0.9995 0.9976 0.9967 0.8425 0.8206 0.4518 0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2600-0.0019 ( 15757 PWs) bands (ev): -46.7527 -46.7527 -46.7521 -46.7521 -46.4453 -46.4453 -46.4447 -46.4447 -46.3497 -46.3497 -46.3496 -46.3496 -19.5557 -19.5529 -19.5413 -19.5388 -19.3836 -19.3737 -19.3669 -19.3571 -19.2419 -19.2301 -19.2077 -19.2024 -19.1819 -19.1744 -19.1628 -19.1585 -19.1170 -19.1094 -19.0873 -19.0801 -19.0092 -19.0015 -18.9663 -18.9621 -18.7494 -18.7243 -18.6796 -18.6514 -18.6051 -18.5708 -18.5677 -18.5535 -18.5066 -18.4982 -18.4689 -18.4638 -18.4454 -18.4349 -18.4007 -18.3765 -18.3149 -18.2956 -18.2914 -18.2808 -18.2692 -18.2539 -18.2327 -18.2291 -18.2086 -18.1799 -18.1575 -18.1342 -18.0960 -18.0904 -18.0798 -18.0703 -18.0390 -18.0356 -18.0296 -18.0226 -2.4684 -2.4683 -2.3329 -2.3328 -2.0384 -2.0382 -1.8651 -1.8643 -1.8478 -1.8473 -1.8190 -1.8164 -1.7072 -1.6970 -1.6822 -1.6716 -1.6088 -1.6063 -1.5567 -1.5520 -1.4900 -1.4880 -1.4331 -1.4320 -1.3598 -1.3580 -1.3250 -1.3194 -1.2580 -1.2543 -1.2352 -1.2303 -1.1113 -1.1092 -1.0519 -1.0506 -0.4336 -0.4229 -0.4017 -0.3962 -0.3035 -0.2931 -0.2408 -0.2374 -0.2085 -0.2034 -0.0988 -0.0953 -0.0555 -0.0533 -0.0127 -0.0094 0.0515 0.0579 0.0710 0.0722 0.1242 0.1293 0.1802 0.1829 0.2568 0.2689 0.2965 0.3049 0.3402 0.3475 0.3682 0.3725 0.3900 0.4017 0.4222 0.4369 3.1335 3.1350 3.1612 3.1657 3.1705 3.1752 3.1986 3.2012 3.2535 3.2580 3.2879 3.2885 4.7363 4.7364 4.8251 4.8252 4.8566 4.8568 4.8693 4.8695 7.9595 7.9596 10.7584 10.7591 10.7932 10.7937 10.9306 10.9308 12.4533 12.4541 12.7505 12.7508 12.8013 12.8021 12.9358 12.9383 13.5006 13.5023 13.8891 13.8926 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 0.9998 0.9997 0.9996 0.9995 0.9969 0.9963 0.8523 0.8057 0.3158 0.3059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2600 0.2378 ( 15755 PWs) bands (ev): -46.7528 -46.7528 -46.7521 -46.7521 -46.4453 -46.4453 -46.4447 -46.4447 -46.3497 -46.3497 -46.3496 -46.3496 -19.5768 -19.5732 -19.5458 -19.5440 -19.3781 -19.3692 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0.3746 0.3902 0.4102 0.4139 0.4376 0.4473 3.1444 3.1476 3.1562 3.1609 3.1733 3.1776 3.1896 3.1946 3.2624 3.2656 3.2762 3.2791 4.7520 4.7520 4.8095 4.8097 4.8620 4.8622 4.8666 4.8668 8.3356 8.3357 9.4450 9.4453 11.0964 11.0966 11.8179 11.8190 12.3004 12.3024 12.6828 12.6855 12.9570 12.9580 13.2409 13.2451 13.4716 13.4752 13.8055 13.8075 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 0.9999 0.9999 0.9999 0.9998 0.9995 0.9993 0.9984 0.9977 0.7499 0.7042 0.5218 0.4688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2600-0.2416 ( 15726 PWs) bands (ev): -46.7527 -46.7527 -46.7521 -46.7521 -46.4453 -46.4453 -46.4447 -46.4447 -46.3497 -46.3497 -46.3496 -46.3496 -19.5767 -19.5728 -19.5513 -19.5499 -19.3646 -19.3542 -19.3405 -19.3383 -19.2440 -19.2420 -19.2220 -19.2092 -19.1902 -19.1831 -19.1471 -19.1348 -19.1271 -19.1229 -19.0768 -19.0684 -19.0120 -19.0051 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4.8016 4.8019 4.8551 4.8552 4.8731 4.8731 8.3483 8.3484 9.3915 9.3918 11.1058 11.1061 11.8536 11.8548 12.3293 12.3302 12.7110 12.7130 12.9509 12.9540 13.1901 13.1942 13.4237 13.4257 13.7585 13.7606 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 0.9999 0.9999 0.9998 0.9994 0.9993 0.9976 0.9969 0.8342 0.8109 0.4865 0.4214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5199 0.0038 ( 15748 PWs) bands (ev): -46.7526 -46.7526 -46.7523 -46.7523 -46.4451 -46.4451 -46.4449 -46.4449 -46.3497 -46.3497 -46.3497 -46.3497 -19.5793 -19.5793 -19.5623 -19.5623 -19.3685 -19.3685 -19.3246 -19.3246 -19.2512 -19.2512 -19.2087 -19.2087 -19.1925 -19.1925 -19.1596 -19.1596 -19.0849 -19.0849 -19.0572 -19.0572 -19.0392 -19.0392 -18.9655 -18.9655 -18.7213 -18.7213 -18.6565 -18.6565 -18.5748 -18.5748 -18.5562 -18.5562 -18.5149 -18.5149 -18.4698 -18.4698 -18.4253 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13.0229 13.0229 13.3318 13.3318 13.5280 13.5280 13.5766 13.5766 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 0.9998 0.9998 0.9998 0.9998 0.9988 0.9988 0.9983 0.9983 0.6619 0.6619 0.5683 0.5683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5199 0.2435 ( 15715 PWs) bands (ev): -46.7526 -46.7526 -46.7523 -46.7523 -46.4451 -46.4451 -46.4449 -46.4449 -46.3497 -46.3497 -46.3496 -46.3496 -19.5962 -19.5955 -19.5728 -19.5723 -19.3545 -19.3504 -19.3045 -19.2970 -19.2578 -19.2561 -19.2236 -19.2227 -19.1837 -19.1779 -19.1474 -19.1435 -19.1064 -19.0954 -19.0675 -19.0623 -19.0375 -19.0322 -18.9632 -18.9604 -18.7199 -18.7184 -18.6549 -18.6524 -18.5737 -18.5694 -18.5564 -18.5531 -18.5154 -18.5082 -18.4699 -18.4674 -18.4339 -18.4265 -18.3839 -18.3798 -18.3080 -18.3037 -18.2892 -18.2882 -18.2637 -18.2607 -18.2327 -18.2306 -18.1920 -18.1894 -18.1577 -18.1523 -18.0999 -18.0991 -18.0882 -18.0874 -18.0529 -18.0472 -18.0337 -18.0302 -2.4000 -2.3998 -2.3857 -2.3856 -1.9407 -1.9393 -1.8726 -1.8704 -1.8394 -1.8392 -1.8228 -1.8225 -1.7031 -1.7027 -1.6518 -1.6512 -1.5734 -1.5712 -1.5534 -1.5517 -1.4665 -1.4602 -1.4195 -1.4129 -1.3493 -1.3443 -1.2888 -1.2863 -1.2468 -1.2393 -1.2238 -1.2194 -1.0927 -1.0894 -1.0284 -1.0278 -0.5802 -0.5742 -0.5588 -0.5531 -0.4212 -0.4169 -0.3672 -0.3631 -0.1756 -0.1733 -0.1596 -0.1566 -0.0574 -0.0562 -0.0174 -0.0157 0.0691 0.0739 0.0977 0.1055 0.1580 0.1630 0.1849 0.1877 0.2635 0.2702 0.2954 0.3066 0.3610 0.3648 0.3878 0.3981 0.4094 0.4181 0.4293 0.4331 3.1380 3.1381 3.1577 3.1585 3.1883 3.1891 3.1916 3.1935 3.2650 3.2668 3.2800 3.2816 4.7848 4.7853 4.7922 4.7926 4.8440 4.8441 4.8630 4.8632 9.4462 9.4463 9.6154 9.6156 10.3633 10.3636 10.5360 10.5364 12.6993 12.7003 12.9661 12.9663 13.1872 13.1881 13.4456 13.4481 13.5781 13.5807 13.6374 13.6385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.9979 0.7131 0.6857 0.4509 0.4232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 15778 PWs) bands (ev): -46.7527 -46.7527 -46.7522 -46.7522 -46.4453 -46.4453 -46.4447 -46.4447 -46.3497 -46.3497 -46.3496 -46.3496 -19.5560 -19.5556 -19.5500 -19.5492 -19.3806 -19.3789 -19.3381 -19.3347 -19.2437 -19.2354 -19.2279 -19.2258 -19.1592 -19.1524 -19.1437 -19.1421 -19.1231 -19.1175 -19.0882 -19.0806 -19.0101 -19.0068 -18.9765 -18.9764 -18.7340 -18.7290 -18.6816 -18.6656 -18.5883 -18.5861 -18.5586 -18.5487 -18.5071 -18.5014 -18.4706 -18.4662 -18.4361 -18.4360 -18.4092 -18.3861 -18.3072 -18.3024 -18.2906 -18.2889 -18.2611 -18.2444 -18.2392 -18.2374 -18.1946 -18.1915 -18.1657 -18.1298 -18.0933 -18.0898 -18.0706 -18.0653 -18.0474 -18.0418 -18.0366 -18.0210 -2.4323 -2.4323 -2.3197 -2.3197 -2.0131 -2.0129 -1.8731 -1.8731 -1.8513 -1.8496 -1.8093 -1.8076 -1.7646 -1.7645 -1.6491 -1.6462 -1.5861 -1.5855 -1.4977 -1.4909 -1.4776 -1.4742 -1.3869 -1.3865 -1.3783 -1.3774 -1.3140 -1.3094 -1.2652 -1.2633 -1.1876 -1.1842 -1.1293 -1.1283 -1.0797 -1.0782 -0.4924 -0.4916 -0.4064 -0.4016 -0.2688 -0.2664 -0.2457 -0.2410 -0.2009 -0.2005 -0.1162 -0.1109 -0.0846 -0.0842 -0.0611 -0.0608 0.0043 0.0075 0.1012 0.1024 0.1262 0.1265 0.1486 0.1486 0.2385 0.2388 0.2975 0.3073 0.3427 0.3533 0.3669 0.3731 0.3954 0.3998 0.4105 0.4148 3.1345 3.1358 3.1675 3.1681 3.1745 3.1779 3.2087 3.2099 3.2577 3.2606 3.2912 3.2924 4.7435 4.7436 4.8249 4.8252 4.8409 4.8410 4.8621 4.8626 7.9222 7.9222 10.6526 10.6527 10.7840 10.7840 10.8920 10.8920 12.4385 12.4388 12.5840 12.5845 12.7357 12.7361 13.1434 13.1438 13.9283 13.9292 14.1583 14.1612 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2397 ( 15760 PWs) bands (ev): -46.7527 -46.7527 -46.7522 -46.7522 -46.4453 -46.4453 -46.4447 -46.4447 -46.3497 -46.3497 -46.3496 -46.3496 -19.5743 -19.5735 -19.5582 -19.5575 -19.3721 -19.3700 -19.3212 -19.3182 -19.2528 -19.2414 -19.2196 -19.2118 -19.1724 -19.1644 -19.1392 -19.1306 -19.1066 -19.1052 -19.0893 -19.0805 -19.0151 -19.0126 -18.9796 -18.9775 -18.7308 -18.7274 -18.6786 -18.6640 -18.5878 -18.5845 -18.5494 -18.5453 -18.5072 -18.5007 -18.4775 -18.4665 -18.4403 -18.4347 -18.4020 -18.3861 -18.3070 -18.3047 -18.2908 -18.2876 -18.2632 -18.2543 -18.2434 -18.2396 -18.1942 -18.1890 -18.1630 -18.1329 -18.0982 -18.0867 -18.0738 -18.0725 -18.0464 -18.0441 -18.0384 -18.0199 -2.4108 -2.4106 -2.3502 -2.3500 -1.9505 -1.9500 -1.8702 -1.8693 -1.8512 -1.8497 -1.8143 -1.8138 -1.7120 -1.7116 -1.6342 -1.6309 -1.5773 -1.5739 -1.5349 -1.5318 -1.4885 -1.4849 -1.4106 -1.4085 -1.3524 -1.3510 -1.3306 -1.3275 -1.2352 -1.2294 -1.2145 -1.2094 -1.1825 -1.1802 -1.1062 -1.1027 -0.5568 -0.5541 -0.3487 -0.3447 -0.2849 -0.2822 -0.2063 -0.2038 -0.1564 -0.1523 -0.1338 -0.1298 -0.1175 -0.1133 -0.0941 -0.0919 -0.0120 -0.0074 0.0813 0.0843 0.1191 0.1202 0.1861 0.1878 0.2452 0.2533 0.3016 0.3092 0.3251 0.3389 0.3498 0.3587 0.3945 0.4001 0.4370 0.4444 3.1443 3.1460 3.1633 3.1654 3.1829 3.1836 3.1977 3.1997 3.2638 3.2665 3.2805 3.2822 4.7675 4.7676 4.8098 4.8100 4.8464 4.8465 4.8577 4.8581 8.3059 8.3060 9.3955 9.3958 10.8859 10.8863 11.6005 11.6008 12.4377 12.4380 12.8186 12.8189 13.2263 13.2270 13.5365 13.5377 13.6496 13.6513 13.7941 13.7947 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 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(ev): -46.7527 -46.7527 -46.7522 -46.7522 -46.4452 -46.4452 -46.4448 -46.4448 -46.3497 -46.3497 -46.3496 -46.3496 -19.5661 -19.5617 -19.5506 -19.5487 -19.3613 -19.3554 -19.3358 -19.3292 -19.2846 -19.2804 -19.2237 -19.2138 -19.2006 -19.1953 -19.1717 -19.1649 -19.0880 -19.0793 -19.0526 -19.0465 -18.9993 -18.9937 -18.9684 -18.9654 -18.7382 -18.7234 -18.6874 -18.6624 -18.5891 -18.5723 -18.5621 -18.5554 -18.5109 -18.4992 -18.4725 -18.4653 -18.4398 -18.4327 -18.4120 -18.3845 -18.3161 -18.3016 -18.2955 -18.2804 -18.2718 -18.2598 -18.2458 -18.2251 -18.1970 -18.1775 -18.1588 -18.1204 -18.0915 -18.0885 -18.0752 -18.0629 -18.0499 -18.0448 -18.0387 -18.0277 -2.4166 -2.4165 -2.3012 -2.3011 -2.0388 -2.0387 -1.9312 -1.9309 -1.8810 -1.8804 -1.8404 -1.8391 -1.6761 -1.6746 -1.6310 -1.6271 -1.5777 -1.5735 -1.5196 -1.5144 -1.4710 -1.4659 -1.3607 -1.3584 -1.3209 -1.3181 -1.2880 -1.2843 -1.2586 -1.2552 -1.2136 -1.2116 -1.0930 -1.0864 -1.0542 -1.0501 -0.4592 -0.4514 -0.3996 -0.3944 -0.3066 -0.3004 -0.2448 -0.2401 -0.1791 -0.1677 -0.1460 -0.1393 -0.1142 -0.1115 -0.0937 -0.0829 -0.0712 -0.0637 -0.0180 -0.0125 0.0726 0.0749 0.1894 0.1929 0.2665 0.2721 0.2995 0.3055 0.3262 0.3389 0.3638 0.3795 0.3851 0.3957 0.4174 0.4262 3.1400 3.1410 3.1690 3.1741 3.1852 3.1901 3.2001 3.2032 3.2637 3.2697 3.2873 3.2895 4.7494 4.7496 4.7966 4.7970 4.8397 4.8401 4.8511 4.8517 8.3911 8.3913 10.8986 10.8996 11.0335 11.0342 11.1762 11.1765 11.2066 11.2074 12.6208 12.6238 12.6957 12.6999 12.9612 12.9619 12.9948 12.9955 13.7978 13.7993 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 0.9997 0.9995 0.9989 0.9984 0.9966 0.9957 0.7314 0.6375 0.3250 0.2915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2600 0.2378 ( 15763 PWs) bands (ev): -46.7527 -46.7527 -46.7522 -46.7522 -46.4452 -46.4452 -46.4448 -46.4448 -46.3497 -46.3497 -46.3497 -46.3497 -19.5821 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0.1427 0.2741 0.2790 0.3070 0.3143 0.3318 0.3379 0.3568 0.3679 0.4019 0.4061 0.4286 0.4353 3.1524 3.1549 3.1618 3.1662 3.1909 3.1929 3.1950 3.1967 3.2704 3.2738 3.2772 3.2806 4.7689 4.7690 4.8012 4.8014 4.8316 4.8318 4.8410 4.8414 8.7414 8.7416 9.7650 9.7653 11.1470 11.1478 11.4020 11.4031 11.7905 11.7925 12.2014 12.2035 12.6194 12.6202 13.1576 13.1582 13.7450 13.7454 13.9866 13.9877 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 0.9999 0.9999 0.9998 0.9997 0.9983 0.9980 0.9976 0.9973 0.6250 0.5652 0.5034 0.4400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2600-0.2416 ( 15755 PWs) bands (ev): -46.7527 -46.7527 -46.7522 -46.7522 -46.4452 -46.4452 -46.4448 -46.4448 -46.3497 -46.3497 -46.3497 -46.3497 -19.5810 -19.5764 -19.5642 -19.5630 -19.3484 -19.3416 -19.3267 -19.3202 -19.2716 -19.2649 -19.2268 -19.2170 -19.1892 -19.1844 -19.1764 -19.1715 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3.1938 3.1975 3.2620 3.2674 3.2799 3.2837 4.7739 4.7740 4.8002 4.8004 4.8289 4.8293 4.8470 4.8472 8.7368 8.7370 9.7405 9.7410 11.1427 11.1436 11.4113 11.4123 11.8125 11.8148 12.2036 12.2058 12.5995 12.6000 13.1767 13.1777 13.6097 13.6109 14.0242 14.0254 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 0.9999 0.9998 0.9996 0.9994 0.9992 0.9988 0.9979 0.9972 0.7554 0.6747 0.4535 0.3851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5199 0.0038 ( 15738 PWs) bands (ev): -46.7525 -46.7525 -46.7523 -46.7523 -46.4451 -46.4451 -46.4449 -46.4449 -46.3497 -46.3497 -46.3497 -46.3497 -19.5669 -19.5654 -19.5560 -19.5549 -19.3626 -19.3568 -19.3147 -19.3106 -19.2738 -19.2717 -19.2566 -19.2564 -19.2066 -19.2057 -19.1998 -19.1997 -19.0613 -19.0577 -19.0208 -19.0191 -18.9898 -18.9882 -18.9687 -18.9676 -18.7243 -18.7225 -18.6845 -18.6686 -18.5889 -18.5837 -18.5624 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11.6268 11.6379 11.6390 11.8209 11.8227 11.8439 11.8446 12.0298 12.0320 12.1054 12.1079 13.1524 13.1528 13.4766 13.4769 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 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3.1640 3.1703 3.1703 3.1959 3.1959 3.2012 3.2012 3.2776 3.2776 3.2830 3.2830 4.7698 4.7698 4.7707 4.7707 4.8313 4.8313 4.8324 4.8324 9.7679 9.7679 9.7687 9.7687 10.6518 10.6518 10.6524 10.6524 12.0846 12.0846 12.0865 12.0865 12.7155 12.7155 12.7180 12.7180 13.3599 13.3599 13.3611 13.3611 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 0.9998 0.9998 0.9996 0.9996 0.9975 0.9975 0.9963 0.9963 0.4955 0.4955 0.3981 0.3981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5199 0.0038 ( 15760 PWs) bands (ev): -46.7524 -46.7524 -46.7524 -46.7524 -46.4450 -46.4450 -46.4450 -46.4450 -46.3497 -46.3497 -46.3497 -46.3497 -19.5503 -19.5503 -19.5498 -19.5498 -19.3294 -19.3294 -19.3222 -19.3222 -19.3004 -19.3004 -19.2950 -19.2950 -19.2142 -19.2142 -19.2119 -19.2119 -19.0356 -19.0356 -19.0319 -19.0319 -18.9487 -18.9487 -18.9463 -18.9463 -18.7193 -18.7193 -18.7073 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10.4040 10.4042 10.4042 10.6494 10.6494 10.6500 10.6500 12.1201 12.1201 12.1237 12.1237 12.3155 12.3155 12.3200 12.3200 12.6475 12.6475 12.6482 12.6482 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 0.9999 0.9999 0.9980 0.9980 0.9761 0.9761 0.3470 0.3470 0.1248 0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5199 0.2435 ( 15726 PWs) bands (ev): -46.7524 -46.7524 -46.7524 -46.7524 -46.4450 -46.4450 -46.4450 -46.4450 -46.3497 -46.3497 -46.3497 -46.3497 -19.5652 -19.5652 -19.5648 -19.5648 -19.3280 -19.3280 -19.3195 -19.3195 -19.2775 -19.2775 -19.2719 -19.2719 -19.2192 -19.2192 -19.2145 -19.2145 -19.0285 -19.0285 -19.0248 -19.0248 -18.9633 -18.9633 -18.9601 -18.9601 -18.7187 -18.7187 -18.7072 -18.7072 -18.5788 -18.5788 -18.5761 -18.5761 -18.4769 -18.4769 -18.4664 -18.4664 -18.4357 -18.4357 -18.4201 -18.4201 -18.3125 -18.3125 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13.5771 13.5783 13.5783 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 0.9999 0.9999 0.9997 0.9997 0.9983 0.9983 0.9883 0.9883 0.4050 0.4050 0.2394 0.2394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.2774 ev ! total energy = -1292.61171613 Ry Harris-Foulkes estimate = -1292.61171614 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -723.20775727 Ry hartree contribution = 444.83230493 Ry xc contribution = -265.81158521 Ry ewald contribution = -748.42208503 Ry smearing contrib. (-TS) = -0.00259354 Ry convergence has been achieved in 17 iterations Writing output data file Na3FeF6.save init_run : 16.38s CPU 9.47s WALL ( 1 calls) electrons : 586.68s CPU 399.16s WALL ( 1 calls) Called by init_run: wfcinit : 15.02s CPU 8.60s WALL ( 1 calls) potinit : 0.21s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 449.76s CPU 328.12s WALL ( 17 calls) sum_band : 132.37s CPU 68.48s WALL ( 17 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 18 calls) v_h : 0.04s CPU 0.01s WALL ( 18 calls) v_xc : 0.31s CPU 0.16s WALL ( 18 calls) newd : 3.63s CPU 2.07s WALL ( 18 calls) mix_rho : 0.32s CPU 0.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.99s CPU 0.55s WALL ( 735 calls) cegterg : 439.76s CPU 322.84s WALL ( 357 calls) Called by sum_band: sum_band:bec : 6.52s CPU 3.30s WALL ( 357 calls) addusdens : 1.59s CPU 1.01s WALL ( 17 calls) Called by *egterg: h_psi : 328.05s CPU 214.86s WALL ( 1216 calls) s_psi : 20.77s CPU 17.46s WALL ( 1216 calls) g_psi : 0.21s CPU 0.23s WALL ( 838 calls) cdiaghg : 63.01s CPU 62.07s WALL ( 1195 calls) cegterg:over : 11.87s CPU 11.91s WALL ( 838 calls) cegterg:upda : 8.28s CPU 7.94s WALL ( 838 calls) cegterg:last : 4.38s CPU 4.36s WALL ( 357 calls) cdiaghg:chol : 2.70s CPU 2.58s WALL ( 1195 calls) cdiaghg:inve : 1.94s CPU 2.02s WALL ( 1195 calls) cdiaghg:para : 4.71s CPU 4.61s WALL ( 2390 calls) Called by h_psi: h_psi:vloc : 292.36s CPU 187.43s WALL ( 1216 calls) h_psi:vnl : 35.00s CPU 26.95s WALL ( 1216 calls) add_vuspsi : 16.49s CPU 12.78s WALL ( 1216 calls) General routines calbec : 33.52s CPU 21.81s WALL ( 1573 calls) fft : 1.09s CPU 0.61s WALL ( 542 calls) ffts : 0.30s CPU 0.13s WALL ( 140 calls) fftw : 383.85s CPU 233.22s WALL ( 716268 calls) interpolate : 0.51s CPU 0.26s WALL ( 140 calls) Parallel routines fft_scatter : 238.20s CPU 155.29s WALL ( 716950 calls) PWSCF : 10m18.20s CPU 7m 6.60s WALL This run was terminated on: 6:16:35 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=