Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:10 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 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 45 44 12 2529 2474 356 Max 46 45 13 2536 2503 361 Sum 3255 3215 881 182283 179025 25739 bravais-lattice index = 14 lattice parameter (alat) = 11.1154 a.u. unit-cell volume = 1851.8238 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 80.0000 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)= 11.115368 celldm(2)= 1.020911 celldm(3)= 1.320809 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 1.020911 0.000000 ) a(3) = ( 0.000000 0.000000 1.320809 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.979517 -0.000000 ) b(3) = ( 0.000000 0.000000 0.757112 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for 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 O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 ) ( -0.5000000 ) 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 ) ( -0.6604046 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6604046 ) 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 [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 18 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 0.2523705), wk = 0.0416667 k( 3) = ( 0.0000000 0.2448793 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2448793 0.2523705), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4897585 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4897585 0.2523705), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2523705), wk = 0.0833333 k( 9) = ( 0.2500000 0.2448793 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2448793 0.2523705), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4897585 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4897585 0.2523705), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2523705), wk = 0.0416667 k( 15) = ( -0.5000000 0.2448793 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2448793 0.2523705), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4897585 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4897585 0.2523705), 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 = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 182283 G-vectors FFT dimensions: ( 64, 72, 90) Smooth grid: 179025 G-vectors FFT dimensions: ( 64, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.02 Mb ( 654, 202) NL pseudopotentials 1.60 Mb ( 327, 320) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2531) G-vector shells 0.01 Mb ( 1288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.06 Mb ( 654, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.97 Mb ( 320, 2, 202) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 167.93603, renormalised to 168.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 48.7 secs total energy = -1638.30269783 Ry Harris-Foulkes estimate = -1644.51084617 Ry estimated scf accuracy < 7.82647189 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 3.4 total cpu time spent up to now is 86.3 secs total energy = -1634.44119574 Ry Harris-Foulkes estimate = -1655.49646486 Ry estimated scf accuracy < 74.74627087 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 3.7 total cpu time spent up to now is 120.8 secs total energy = -1641.82226601 Ry Harris-Foulkes estimate = -1643.78932244 Ry estimated scf accuracy < 9.27506085 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 144.2 secs total energy = -1642.89657715 Ry Harris-Foulkes estimate = -1642.90714961 Ry estimated scf accuracy < 0.32905285 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 4.2 total cpu time spent up to now is 177.8 secs total energy = -1642.90765532 Ry Harris-Foulkes estimate = -1642.97433178 Ry estimated scf accuracy < 0.32366999 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 1.8 total cpu time spent up to now is 201.3 secs total energy = -1642.92267711 Ry Harris-Foulkes estimate = -1642.94366795 Ry estimated scf accuracy < 0.25156877 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 3.0 total cpu time spent up to now is 228.4 secs total energy = -1642.96556746 Ry Harris-Foulkes estimate = -1642.96789451 Ry estimated scf accuracy < 0.27847439 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 249.3 secs total energy = -1642.96773997 Ry Harris-Foulkes estimate = -1642.97504674 Ry estimated scf accuracy < 0.26182813 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 273.5 secs total energy = -1642.95750767 Ry Harris-Foulkes estimate = -1642.96866173 Ry estimated scf accuracy < 0.23218730 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 297.8 secs total energy = -1642.94278318 Ry Harris-Foulkes estimate = -1642.95810192 Ry estimated scf accuracy < 0.19561098 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 320.9 secs total energy = -1642.93454138 Ry Harris-Foulkes estimate = -1642.94406985 Ry estimated scf accuracy < 0.13226624 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-05, avg # of iterations = 1.0 total cpu time spent up to now is 344.9 secs total energy = -1642.91559531 Ry Harris-Foulkes estimate = -1642.93576984 Ry estimated scf accuracy < 0.08740196 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 1.1 total cpu time spent up to now is 367.5 secs total energy = -1642.90985795 Ry Harris-Foulkes estimate = -1642.91954774 Ry estimated scf accuracy < 0.02509373 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 3.7 total cpu time spent up to now is 401.1 secs total energy = -1642.91841614 Ry Harris-Foulkes estimate = -1642.91928622 Ry estimated scf accuracy < 0.00257194 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 2.1 total cpu time spent up to now is 424.6 secs total energy = -1642.91854857 Ry Harris-Foulkes estimate = -1642.91865770 Ry estimated scf accuracy < 0.00030332 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 3.3 total cpu time spent up to now is 455.8 secs total energy = -1642.91881301 Ry Harris-Foulkes estimate = -1642.91881018 Ry estimated scf accuracy < 0.00020866 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 476.8 secs total energy = -1642.91875439 Ry Harris-Foulkes estimate = -1642.91882562 Ry estimated scf accuracy < 0.00025586 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.2 total cpu time spent up to now is 499.2 secs total energy = -1642.91876661 Ry Harris-Foulkes estimate = -1642.91877243 Ry estimated scf accuracy < 0.00004672 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 526.1 secs total energy = -1642.91876855 Ry Harris-Foulkes estimate = -1642.91877305 Ry estimated scf accuracy < 0.00001448 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-09, avg # of iterations = 2.4 total cpu time spent up to now is 553.5 secs total energy = -1642.91876943 Ry Harris-Foulkes estimate = -1642.91876982 Ry estimated scf accuracy < 0.00000171 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.3 total cpu time spent up to now is 585.3 secs total energy = -1642.91877037 Ry Harris-Foulkes estimate = -1642.91877039 Ry estimated scf accuracy < 0.00000011 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-11, avg # of iterations = 2.7 total cpu time spent up to now is 613.9 secs total energy = -1642.91877037 Ry Harris-Foulkes estimate = -1642.91877038 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 3.2 total cpu time spent up to now is 645.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22367 PWs) bands (ev): -72.7373 -72.7373 -72.7360 -72.7360 -45.9575 -45.9575 -45.9572 -45.9572 -45.7895 -45.7895 -45.7843 -45.7843 -45.7765 -45.7765 -45.7711 -45.7711 -45.6982 -45.6982 -45.6956 -45.6956 -45.6939 -45.6939 -45.6912 -45.6912 -42.5190 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3468 -41.3468 -41.2802 -41.2802 -41.2802 -41.2802 -18.0446 -18.0446 -18.0402 -18.0402 -17.9340 -17.9340 -17.9197 -17.9197 -17.9019 -17.9019 -17.8938 -17.8938 -17.8746 -17.8746 -17.8523 -17.8523 -17.8505 -17.8505 -17.8431 -17.8431 -17.8052 -17.8052 -17.7883 -17.7883 -17.7791 -17.7791 -17.7607 -17.7607 -17.7360 -17.7360 -17.7061 -17.7061 -17.6987 -17.6987 -17.6777 -17.6777 -17.6653 -17.6653 -17.6496 -17.6496 -17.6411 -17.6411 -17.6293 -17.6293 -17.6223 -17.6223 -17.6125 -17.6125 -17.6017 -17.6017 -17.5768 -17.5768 -17.5540 -17.5540 -17.5503 -17.5503 -17.5345 -17.5345 -17.5307 -17.5307 -11.9005 -11.9005 -11.6592 -11.6592 -11.5141 -11.5141 -11.3831 -11.3831 -11.3617 -11.3617 -11.3314 -11.3314 -11.2270 -11.2270 -11.1897 -11.1897 1.2069 1.2069 1.3036 1.3036 1.6347 1.6347 1.7435 1.7435 1.7863 1.7863 1.8295 1.8295 1.9369 1.9369 2.0033 2.0033 2.0375 2.0375 2.0821 2.0821 2.2733 2.2733 2.3041 2.3041 2.4457 2.4457 2.4538 2.4538 2.4562 2.4562 2.5782 2.5782 2.7156 2.7156 2.7708 2.7708 3.1640 3.1640 3.3851 3.3851 3.5136 3.5136 3.5195 3.5195 3.5315 3.5315 3.7470 3.7470 6.0152 6.0152 6.3902 6.3902 6.7899 6.7899 6.8159 6.8159 6.9590 6.9590 6.9632 6.9632 7.0101 7.0101 7.0395 7.0395 7.0711 7.0711 7.7116 7.7116 8.0220 8.0220 9.6100 9.6100 10.2815 10.2815 10.3090 10.3090 10.6631 10.6631 11.1191 11.1191 11.5939 11.5939 11.6653 11.6653 11.7610 11.7610 12.7281 12.7281 12.9298 12.9298 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 0.8611 0.8611 0.4787 0.4787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2524 ( 22394 PWs) bands (ev): -72.7375 -72.7375 -72.7368 -72.7368 -45.9574 -45.9574 -45.9572 -45.9572 -45.7886 -45.7886 -45.7861 -45.7861 -45.7746 -45.7746 -45.7721 -45.7721 -45.6978 -45.6978 -45.6967 -45.6967 -45.6928 -45.6928 -45.6917 -45.6917 -42.5191 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3468 -41.3468 -41.2802 -41.2802 -41.2802 -41.2802 -18.0458 -18.0433 -18.0422 -18.0402 -17.9358 -17.9307 -17.9298 -17.9173 -17.9001 -17.8937 -17.8853 -17.8848 -17.8803 -17.8753 -17.8691 -17.8598 -17.8497 -17.8408 -17.8391 -17.8340 -17.8035 -17.8029 -17.7888 -17.7845 -17.7826 -17.7814 -17.7731 -17.7688 -17.7350 -17.7176 -17.7164 -17.7090 -17.6986 -17.6852 -17.6841 -17.6784 -17.6652 -17.6617 -17.6564 -17.6543 -17.6357 -17.6356 -17.6311 -17.6297 -17.6209 -17.6199 -17.6172 -17.6127 -17.6014 -17.5916 -17.5865 -17.5805 -17.5531 -17.5530 -17.5520 -17.5507 -17.5370 -17.5347 -17.5325 -17.5308 -11.8472 -11.8470 -11.7296 -11.7291 -11.4802 -11.4791 -11.4155 -11.4149 -11.3487 -11.3483 -11.3349 -11.3345 -11.2160 -11.2152 -11.1977 -11.1970 1.2913 1.2914 1.3698 1.3704 1.6270 1.6277 1.7445 1.7467 1.7500 1.7509 1.8389 1.8408 1.9433 1.9434 1.9751 1.9771 1.9976 1.9988 2.0193 2.0203 2.2752 2.2754 2.2818 2.2829 2.4071 2.4108 2.4969 2.4996 2.5240 2.5297 2.5544 2.5569 2.6847 2.6902 2.7512 2.7569 3.2244 3.2270 3.3706 3.3747 3.4944 3.4960 3.5027 3.5077 3.5257 3.5257 3.6715 3.6779 6.1350 6.1547 6.3275 6.3443 6.7763 6.7893 6.8111 6.8152 6.8414 6.8524 6.8864 6.9075 6.9672 6.9707 6.9807 6.9819 7.4520 7.4604 7.7255 7.7265 8.1070 8.1074 8.7933 8.7941 10.5054 10.5069 10.6221 10.6242 10.9952 10.9960 11.1345 11.1361 11.4035 11.4061 11.7664 11.7703 12.0998 12.1006 12.5696 12.5731 12.7292 12.7327 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 0.9441 0.8664 0.5669 0.4910 0.1237 0.0590 0.0052 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449-0.0000 ( 22358 PWs) bands (ev): -72.7367 -72.7367 -72.7362 -72.7362 -45.9574 -45.9574 -45.9572 -45.9572 -45.7894 -45.7894 -45.7844 -45.7844 -45.7763 -45.7763 -45.7711 -45.7711 -45.6986 -45.6986 -45.6952 -45.6952 -45.6944 -45.6944 -45.6909 -45.6909 -42.5190 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3467 -41.3467 -41.2802 -41.2802 -41.2802 -41.2802 -18.0446 -18.0442 -18.0408 -18.0396 -17.9313 -17.9300 -17.9256 -17.9213 -17.9011 -17.9007 -17.8957 -17.8892 -17.8725 -17.8709 -17.8634 -17.8608 -17.8499 -17.8442 -17.8437 -17.8372 -17.8061 -17.7965 -17.7914 -17.7861 -17.7848 -17.7803 -17.7627 -17.7590 -17.7386 -17.7330 -17.7052 -17.7026 -17.6954 -17.6901 -17.6830 -17.6824 -17.6661 -17.6653 -17.6517 -17.6470 -17.6373 -17.6343 -17.6280 -17.6233 -17.6198 -17.6192 -17.6092 -17.6068 -17.6003 -17.5990 -17.5831 -17.5767 -17.5670 -17.5632 -17.5601 -17.5527 -17.5391 -17.5367 -17.5338 -17.5308 -11.8558 -11.8556 -11.6748 -11.6742 -11.4940 -11.4940 -11.4012 -11.4011 -11.3805 -11.3804 -11.3396 -11.3386 -11.2222 -11.2215 -11.1950 -11.1948 1.2188 1.2190 1.3012 1.3014 1.6379 1.6384 1.6459 1.6505 1.7204 1.7254 1.7820 1.7821 1.9518 1.9587 2.0101 2.0118 2.0995 2.1002 2.1006 2.1061 2.1827 2.1859 2.2831 2.2859 2.3468 2.3503 2.4698 2.4705 2.5544 2.5578 2.5791 2.5813 2.6571 2.6619 2.7668 2.7703 3.2647 3.2673 3.4461 3.4496 3.4787 3.4789 3.5194 3.5220 3.5632 3.5674 3.7422 3.7446 6.0711 6.0858 6.3798 6.3800 6.7330 6.7428 6.8141 6.8253 6.8440 6.8548 6.9865 7.0058 7.0172 7.0320 7.0628 7.0739 7.3901 7.4078 7.9168 7.9191 8.0692 8.0713 9.5461 9.5463 9.8675 9.8686 10.4267 10.4276 10.5773 10.5787 10.8612 10.8643 11.5648 11.5665 11.6814 11.6833 12.2685 12.2690 12.4755 12.4768 12.6580 12.6588 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 0.9975 0.9950 0.5121 0.3162 0.1046 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 0.2524 ( 22387 PWs) bands (ev): -72.7375 -72.7375 -72.7366 -72.7366 -45.9574 -45.9574 -45.9572 -45.9572 -45.7885 -45.7885 -45.7861 -45.7861 -45.7746 -45.7745 -45.7721 -45.7721 -45.6981 -45.6981 -45.6968 -45.6968 -45.6928 -45.6928 -45.6914 -45.6914 -42.5191 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3468 -41.3468 -41.2802 -41.2802 -41.2802 -41.2802 -18.0453 -18.0430 -18.0422 -18.0404 -17.9343 -17.9282 -17.9260 -17.9164 -17.9024 -17.8940 -17.8916 -17.8806 -17.8778 -17.8764 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7.0381 7.7369 7.7476 7.9424 7.9458 8.1780 8.1802 8.9395 8.9429 9.8951 9.8987 10.4303 10.4327 10.7425 10.7439 11.1429 11.1455 11.5279 11.5299 11.8939 11.8967 12.1504 12.1521 12.5699 12.5727 12.8901 12.8929 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 0.9995 0.9983 0.9924 0.9767 0.4895 0.0472 0.0129 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4898 0.0000 ( 22332 PWs) bands (ev): -72.7364 -72.7364 -72.7354 -72.7354 -45.9574 -45.9574 -45.9572 -45.9572 -45.7893 -45.7893 -45.7844 -45.7844 -45.7762 -45.7762 -45.7711 -45.7711 -45.6990 -45.6990 -45.6949 -45.6949 -45.6948 -45.6948 -45.6906 -45.6906 -42.5190 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3467 -41.3467 -41.2802 -41.2802 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3.5308 3.5308 3.6793 3.6793 3.7219 3.7219 6.1235 6.1235 6.3843 6.3843 6.6931 6.6931 6.7582 6.7582 6.8547 6.8547 6.9796 6.9796 7.0244 7.0244 7.0714 7.0714 7.9693 7.9693 8.0961 8.0961 8.4396 8.4396 8.5751 8.5751 10.1513 10.1513 10.1562 10.1562 10.6683 10.6683 10.8346 10.8346 11.3046 11.3046 11.7892 11.7892 12.3061 12.3061 12.3645 12.3645 12.4893 12.4893 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 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2.1881 2.1883 2.2453 2.2534 2.3213 2.3232 2.4110 2.4124 2.5069 2.5084 2.5468 2.5490 2.7082 2.7133 2.7667 2.7770 3.3058 3.3124 3.3395 3.3471 3.5343 3.5366 3.6062 3.6074 3.6912 3.6970 3.7067 3.7135 6.2034 6.2121 6.3468 6.3479 6.6704 6.6776 6.6797 6.7041 6.8224 6.8318 6.8396 6.8606 7.0115 7.0301 7.0391 7.0594 8.1168 8.1236 8.1342 8.1365 8.6400 8.6417 8.9155 8.9175 9.3752 9.3776 9.6827 9.6831 10.9290 10.9296 11.1700 11.1723 11.5883 11.5886 11.9631 11.9654 12.3268 12.3315 12.3861 12.3879 12.6732 12.6776 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 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1.2283 1.2283 1.3052 1.3052 1.6747 1.6747 1.6781 1.6781 1.7043 1.7043 1.7765 1.7765 1.9085 1.9085 1.9946 1.9946 2.0271 2.0271 2.0915 2.0915 2.2475 2.2475 2.2539 2.2539 2.3806 2.3806 2.4142 2.4142 2.5065 2.5065 2.5162 2.5162 2.7833 2.7833 2.7895 2.7895 3.3227 3.3227 3.4906 3.4906 3.5011 3.5011 3.5041 3.5041 3.5405 3.5405 3.7400 3.7400 6.1259 6.1259 6.3552 6.3552 6.7746 6.7746 6.7897 6.7897 6.8644 6.8644 6.9608 6.9608 7.0160 7.0160 7.0486 7.0486 7.4407 7.4407 7.8368 7.8368 8.1100 8.1100 9.4534 9.4534 9.9937 9.9937 10.4568 10.4568 10.9646 10.9646 11.0107 11.0107 11.4516 11.4516 11.4794 11.4794 11.8500 11.8500 12.6730 12.6730 12.7142 12.7142 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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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 0.2524 ( 22374 PWs) bands (ev): -72.7369 -72.7369 -72.7364 -72.7364 -45.9573 -45.9573 -45.9572 -45.9572 -45.7880 -45.7880 -45.7863 -45.7863 -45.7745 -45.7745 -45.7726 -45.7726 -45.6975 -45.6975 -45.6966 -45.6966 -45.6928 -45.6928 -45.6920 -45.6920 -42.5190 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3468 -41.3467 -41.2802 -41.2802 -41.2802 -41.2802 -18.0451 -18.0428 -18.0427 -18.0405 -17.9376 -17.9313 -17.9240 -17.9167 -17.8976 -17.8972 -17.8844 -17.8844 -17.8796 -17.8749 -17.8671 -17.8604 -17.8498 -17.8474 -17.8400 -17.8365 -17.8070 -17.8031 -17.7876 -17.7871 -17.7827 -17.7801 -17.7733 -17.7721 -17.7275 -17.7246 -17.7146 -17.7048 -17.6927 -17.6890 -17.6822 -17.6717 -17.6633 -17.6621 -17.6552 -17.6475 -17.6419 -17.6372 -17.6333 -17.6265 -17.6183 -17.6158 -17.6139 -17.6118 -17.5994 -17.5918 -17.5845 -17.5831 -17.5601 -17.5580 -17.5488 -17.5487 -17.5430 -17.5418 -17.5373 -17.5317 -11.8119 -11.8116 -11.7221 -11.7216 -11.4848 -11.4839 -11.4337 -11.4332 -11.3466 -11.3464 -11.3370 -11.3366 -11.2217 -11.2210 -11.2073 -11.2067 1.3146 1.3148 1.3819 1.3824 1.6051 1.6069 1.6804 1.6814 1.7148 1.7183 1.7559 1.7568 1.8731 1.8739 1.8946 1.8957 2.0671 2.0679 2.1099 2.1113 2.2273 2.2313 2.2566 2.2571 2.4111 2.4149 2.4468 2.4524 2.5140 2.5153 2.5508 2.5509 2.7304 2.7310 2.7321 2.7376 3.3389 3.3391 3.3886 3.3897 3.4917 3.4944 3.5255 3.5280 3.5985 3.6022 3.6991 3.7030 6.1904 6.2064 6.3178 6.3291 6.7353 6.7458 6.7590 6.7667 6.8261 6.8436 6.8796 6.8933 6.9935 6.9952 7.0024 7.0027 7.7499 7.7513 7.8820 7.8837 8.2145 8.2170 8.9712 8.9712 9.8316 9.8334 10.4696 10.4708 11.0538 11.0544 11.3278 11.3282 11.5324 11.5344 11.7933 11.7967 11.9634 11.9655 12.4813 12.4827 12.6361 12.6379 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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0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449-0.0000 ( 22364 PWs) bands (ev): -72.7369 -72.7369 -72.7362 -72.7362 -45.9574 -45.9574 -45.9572 -45.9572 -45.7887 -45.7887 -45.7851 -45.7851 -45.7756 -45.7756 -45.7719 -45.7719 -45.6981 -45.6981 -45.6957 -45.6957 -45.6939 -45.6939 -45.6914 -45.6914 -42.5190 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3468 -41.3467 -41.2802 -41.2802 -41.2802 -41.2802 -18.0438 -18.0435 -18.0409 -18.0402 -17.9299 -17.9286 -17.9240 -17.9213 -17.9008 -17.8988 -17.8957 -17.8923 -17.8740 -17.8732 -17.8613 -17.8607 -17.8506 -17.8465 -17.8438 -17.8374 -17.8012 -17.7997 -17.7919 -17.7901 -17.7801 -17.7799 -17.7687 -17.7681 -17.7296 -17.7275 -17.7081 -17.7049 -17.6928 -17.6859 -17.6789 -17.6769 -17.6668 -17.6661 -17.6527 -17.6479 -17.6408 -17.6371 -17.6308 -17.6271 -17.6191 -17.6141 -17.6080 -17.6071 -17.6002 -17.5942 -17.5842 -17.5805 -17.5650 -17.5623 -17.5568 -17.5501 -17.5457 -17.5400 -17.5356 -17.5343 -11.8196 -11.8194 -11.6888 -11.6884 -11.4794 -11.4794 -11.4137 -11.4136 -11.3750 -11.3748 -11.3466 -11.3458 -11.2282 -11.2277 -11.2068 -11.2066 1.2302 1.2302 1.2944 1.2945 1.5808 1.5838 1.6255 1.6283 1.6380 1.6380 1.6834 1.6843 1.8510 1.8524 2.0228 2.0237 2.0996 2.1006 2.1033 2.1034 2.2843 2.2844 2.3278 2.3306 2.3428 2.3464 2.4594 2.4676 2.5151 2.5184 2.5241 2.5243 2.7201 2.7207 2.8278 2.8287 3.3766 3.3779 3.4567 3.4573 3.5005 3.5018 3.5350 3.5358 3.5900 3.5901 3.7434 3.7452 6.1272 6.1361 6.3402 6.3418 6.7367 6.7430 6.8002 6.8106 6.8587 6.8671 6.9871 6.9995 7.0242 7.0242 7.0449 7.0490 7.6687 7.6699 7.9969 8.0010 8.1924 8.1932 9.6286 9.6289 9.8375 9.8390 10.2589 10.2590 10.5580 10.5589 11.0189 11.0200 11.2693 11.2704 11.3963 11.3975 11.9306 11.9320 12.4969 12.4997 12.5626 12.5634 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 0.9968 0.9949 0.7444 0.5752 0.0380 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 0.2524 ( 22389 PWs) bands (ev): -72.7372 -72.7372 -72.7369 -72.7369 -45.9573 -45.9573 -45.9572 -45.9572 -45.7880 -45.7880 -45.7862 -45.7862 -45.7744 -45.7744 -45.7726 -45.7726 -45.6977 -45.6977 -45.6967 -45.6967 -45.6929 -45.6929 -45.6918 -45.6918 -42.5190 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3468 -41.3468 -41.2802 -41.2802 -41.2802 -41.2802 -18.0447 -18.0429 -18.0423 -18.0406 -17.9354 -17.9282 -17.9230 -17.9161 -17.9005 -17.8948 -17.8900 -17.8815 -17.8774 -17.8742 -17.8686 -17.8602 -17.8528 -17.8497 -17.8407 -17.8341 -17.8045 -17.8027 -17.7910 -17.7866 -17.7813 -17.7788 -17.7726 -17.7694 -17.7293 -17.7223 -17.7149 -17.7086 -17.6888 -17.6840 -17.6810 -17.6720 -17.6655 -17.6634 -17.6571 -17.6494 -17.6391 -17.6356 -17.6315 -17.6224 -17.6201 -17.6172 -17.6098 -17.6064 -17.5993 -17.5935 -17.5868 -17.5806 -17.5648 -17.5628 -17.5571 -17.5509 -17.5463 -17.5432 -17.5391 -17.5323 -11.7806 -11.7803 -11.7109 -11.7104 -11.4835 -11.4826 -11.4453 -11.4445 -11.3594 -11.3589 -11.3478 -11.3471 -11.2216 -11.2209 -11.2109 -11.2106 1.3185 1.3188 1.3780 1.3786 1.5435 1.5465 1.5871 1.5889 1.6833 1.6864 1.7326 1.7350 1.8141 1.8169 1.8737 1.8777 1.9954 1.9958 2.2117 2.2140 2.2464 2.2506 2.3222 2.3238 2.3542 2.3564 2.4698 2.4775 2.5130 2.5151 2.5969 2.6065 2.6952 2.6996 2.7566 2.7587 3.3700 3.3716 3.3944 3.3953 3.5074 3.5125 3.5603 3.5635 3.6421 3.6435 3.7217 3.7245 6.1904 6.2037 6.3090 6.3172 6.7093 6.7196 6.7365 6.7420 6.8228 6.8468 6.9079 6.9160 6.9888 7.0112 7.0231 7.0393 7.9063 7.9116 8.0605 8.0675 8.3332 8.3377 9.1058 9.1074 9.9209 9.9249 10.2399 10.2410 10.5626 10.5649 10.8546 10.8557 11.5370 11.5392 11.6973 11.7000 12.0130 12.0143 12.3184 12.3216 12.9017 12.9051 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 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7.0516 7.9570 7.9570 8.0759 8.0759 8.7280 8.7280 8.9709 8.9709 9.8475 9.8475 10.2565 10.2565 10.7244 10.7244 10.7324 10.7324 11.1026 11.1026 11.2025 11.2025 11.9458 11.9458 12.1772 12.1772 12.3961 12.3961 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 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-17.6170 -17.6089 -17.6089 -17.5963 -17.5963 -17.5815 -17.5815 -17.5592 -17.5592 -17.5568 -17.5568 -17.5475 -17.5475 -17.5391 -17.5391 -11.7279 -11.7279 -11.7275 -11.7275 -11.4682 -11.4682 -11.4671 -11.4671 -11.3565 -11.3565 -11.3557 -11.3557 -11.2253 -11.2253 -11.2247 -11.2247 1.3475 1.3475 1.3483 1.3483 1.4852 1.4852 1.4877 1.4877 1.7040 1.7040 1.7072 1.7072 1.7793 1.7793 1.7823 1.7823 2.0741 2.0741 2.0765 2.0765 2.2982 2.2982 2.3024 2.3024 2.4644 2.4644 2.4676 2.4676 2.5685 2.5685 2.5706 2.5706 2.7368 2.7368 2.7412 2.7412 3.4320 3.4320 3.4351 3.4351 3.5514 3.5514 3.5562 3.5562 3.7103 3.7103 3.7123 3.7123 6.2523 6.2523 6.2582 6.2582 6.7130 6.7130 6.7246 6.7246 6.8686 6.8686 6.8929 6.8929 7.0182 7.0182 7.0233 7.0233 8.0943 8.0943 8.1000 8.1000 9.0409 9.0409 9.0453 9.0453 9.7151 9.7151 9.7185 9.7185 10.7729 10.7729 10.7753 10.7753 11.3633 11.3633 11.3675 11.3675 12.0812 12.0812 12.0830 12.0830 13.0592 13.0628 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 0.9994 0.9994 0.9987 0.9987 0.0187 0.0187 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4898 0.0000 ( 22360 PWs) bands (ev): -72.7365 -72.7365 -72.7365 -72.7365 -45.9573 -45.9573 -45.9573 -45.9573 -45.7869 -45.7869 -45.7869 -45.7869 -45.7737 -45.7737 -45.7737 -45.7737 -45.6970 -45.6970 -45.6970 -45.6970 -45.6927 -45.6927 -45.6927 -45.6927 -42.5190 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3468 -41.3468 -41.2802 -41.2802 -41.2802 -41.2802 -18.0419 -18.0419 -18.0419 -18.0419 -17.9254 -17.9254 -17.9254 -17.9254 -17.8945 -17.8945 -17.8945 -17.8945 -17.8691 -17.8691 -17.8691 -17.8691 -17.8413 -17.8413 -17.8413 -17.8413 -17.7981 -17.7981 -17.7981 -17.7981 -17.7761 -17.7761 -17.7761 -17.7761 -17.7182 -17.7182 -17.7182 -17.7182 -17.6773 -17.6773 -17.6773 -17.6773 -17.6610 -17.6610 -17.6610 -17.6610 -17.6363 -17.6363 -17.6363 -17.6363 -17.6131 -17.6131 -17.6131 -17.6131 -17.5881 -17.5881 -17.5881 -17.5881 -17.5566 -17.5566 -17.5566 -17.5566 -17.5445 -17.5445 -17.5445 -17.5445 -11.7232 -11.7232 -11.7232 -11.7232 -11.4444 -11.4444 -11.4444 -11.4444 -11.3787 -11.3787 -11.3787 -11.3787 -11.2268 -11.2268 -11.2268 -11.2268 1.2550 1.2550 1.2550 1.2550 1.4563 1.4563 1.4563 1.4563 1.5001 1.5001 1.5001 1.5001 1.9872 1.9872 1.9872 1.9872 2.0670 2.0670 2.0670 2.0670 2.3670 2.3670 2.3670 2.3670 2.4862 2.4862 2.4862 2.4862 2.5808 2.5808 2.5808 2.5808 2.7315 2.7315 2.7315 2.7315 3.4579 3.4579 3.4579 3.4579 3.5341 3.5341 3.5341 3.5341 3.7596 3.7596 3.7596 3.7596 6.2240 6.2240 6.2240 6.2240 6.7466 6.7466 6.7466 6.7466 6.9881 6.9881 6.9881 6.9881 7.0398 7.0398 7.0398 7.0398 8.0251 8.0251 8.0251 8.0251 9.2924 9.2924 9.2924 9.2924 9.8639 9.8639 9.8639 9.8639 10.5780 10.5780 10.5780 10.5780 10.9389 10.9389 10.9389 10.9389 11.7720 11.7720 11.7720 11.7720 12.4649 12.4649 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 0.9934 0.9934 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4898 0.2524 ( 22388 PWs) bands (ev): -72.7370 -72.7370 -72.7370 -72.7370 -45.9573 -45.9573 -45.9573 -45.9573 -45.7869 -45.7869 -45.7869 -45.7869 -45.7737 -45.7737 -45.7737 -45.7737 -45.6970 -45.6970 -45.6970 -45.6970 -45.6926 -45.6926 -45.6926 -45.6926 -42.5190 -42.5190 -42.5190 -42.5190 -41.3468 -41.3468 -41.3468 -41.3468 -41.2802 -41.2802 -41.2802 -41.2802 -18.0438 -18.0438 -18.0410 -18.0410 -17.9307 -17.9307 -17.9174 -17.9174 -17.8959 -17.8959 -17.8850 -17.8850 -17.8732 -17.8732 -17.8687 -17.8687 -17.8476 -17.8476 -17.8392 -17.8392 -17.8050 -17.8050 -17.7921 -17.7921 -17.7774 -17.7774 -17.7737 -17.7737 -17.7207 -17.7207 -17.7176 -17.7176 -17.6792 -17.6792 -17.6737 -17.6737 -17.6671 -17.6671 -17.6515 -17.6515 -17.6449 -17.6449 -17.6276 -17.6276 -17.6164 -17.6164 -17.6086 -17.6086 -17.5982 -17.5982 -17.5805 -17.5805 -17.5590 -17.5590 -17.5548 -17.5548 -17.5520 -17.5520 -17.5413 -17.5413 -11.7099 -11.7099 -11.7094 -11.7094 -11.4640 -11.4640 -11.4627 -11.4627 -11.3727 -11.3727 -11.3718 -11.3718 -11.2284 -11.2284 -11.2283 -11.2283 1.3301 1.3301 1.3320 1.3320 1.3987 1.3987 1.4004 1.4004 1.6920 1.6920 1.6948 1.6948 1.7458 1.7458 1.7486 1.7486 2.0419 2.0419 2.0458 2.0458 2.3393 2.3393 2.3432 2.3432 2.4965 2.4965 2.5004 2.5004 2.6686 2.6686 2.6734 2.6734 2.6944 2.6944 2.6987 2.6987 3.4381 3.4381 3.4393 3.4393 3.5845 3.5845 3.5898 3.5898 3.7305 3.7305 3.7327 3.7327 6.2285 6.2285 6.2306 6.2306 6.7151 6.7151 6.7202 6.7202 6.8972 6.8972 6.9083 6.9083 7.0454 7.0454 7.0508 7.0508 8.1220 8.1220 8.1246 8.1246 9.4163 9.4163 9.4208 9.4208 10.0024 10.0024 10.0051 10.0051 10.1554 10.1554 10.1575 10.1575 10.7734 10.7734 10.7751 10.7751 12.1592 12.1592 12.1611 12.1611 12.9474 12.9511 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 0.9993 0.9993 0.9990 0.9990 0.0023 0.0023 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.8148 ev ! total energy = -1642.91877038 Ry Harris-Foulkes estimate = -1642.91877038 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1122.21252661 Ry hartree contribution = 621.42143589 Ry xc contribution = -253.64474213 Ry ewald contribution = -888.48184531 Ry smearing contrib. (-TS) = -0.00109221 Ry convergence has been achieved in 23 iterations Writing output data file Na5MnO4.save init_run : 15.29s CPU 9.68s WALL ( 1 calls) electrons : 874.26s CPU 633.14s WALL ( 1 calls) Called by init_run: wfcinit : 13.92s CPU 8.86s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 687.50s CPU 536.56s WALL ( 23 calls) sum_band : 181.91s CPU 94.05s WALL ( 23 calls) v_of_rho : 0.59s CPU 0.30s WALL ( 24 calls) v_h : 0.05s CPU 0.03s WALL ( 24 calls) v_xc : 0.54s CPU 0.27s WALL ( 24 calls) newd : 3.25s CPU 1.67s WALL ( 24 calls) mix_rho : 0.68s CPU 0.35s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.79s CPU 0.93s WALL ( 846 calls) cegterg : 670.87s CPU 527.74s WALL ( 414 calls) Called by sum_band: sum_band:bec : 4.01s CPU 2.01s WALL ( 414 calls) addusdens : 0.91s CPU 0.53s WALL ( 23 calls) Called by *egterg: h_psi : 484.14s CPU 342.87s WALL ( 1455 calls) s_psi : 21.24s CPU 20.90s WALL ( 1455 calls) g_psi : 0.47s CPU 0.45s WALL ( 1023 calls) cdiaghg : 102.56s CPU 102.90s WALL ( 1437 calls) cegterg:over : 24.58s CPU 24.51s WALL ( 1023 calls) cegterg:upda : 16.53s CPU 16.46s WALL ( 1023 calls) cegterg:last : 8.60s CPU 8.58s WALL ( 414 calls) cdiaghg:chol : 4.02s CPU 4.24s WALL ( 1437 calls) cdiaghg:inve : 3.45s CPU 3.41s WALL ( 1437 calls) cdiaghg:para : 7.62s CPU 7.75s WALL ( 2874 calls) Called by h_psi: h_psi:vloc : 438.55s CPU 300.21s WALL ( 1455 calls) h_psi:vnl : 44.13s CPU 41.44s WALL ( 1455 calls) add_vuspsi : 19.67s CPU 18.90s WALL ( 1455 calls) General routines calbec : 48.22s CPU 34.68s WALL ( 1869 calls) fft : 2.13s CPU 1.09s WALL ( 728 calls) ffts : 0.46s CPU 0.24s WALL ( 188 calls) fftw : 563.90s CPU 361.77s WALL ( 943516 calls) interpolate : 0.88s CPU 0.44s WALL ( 188 calls) Parallel routines fft_scatter : 388.98s CPU 267.42s WALL ( 944432 calls) PWSCF : 15m 8.14s CPU 11m14.22s WALL This run was terminated on: 17:24:25 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=