Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:22:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 116 116 31 15812 15812 2231 Max 117 117 32 15823 15823 2240 Sum 4183 4183 1141 569403 569403 80467 bravais-lattice index = 14 lattice parameter (alat) = 8.9384 a.u. unit-cell volume = 5888.7094 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 212.00 number of Kohn-Sham states= 254 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.938404 celldm(2)= 2.054968 celldm(3)= 4.012685 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 2.054968 0.000000 ) a(3) = ( 0.000000 0.000000 4.012685 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.486626 -0.000000 ) b(3) = ( 0.000000 0.000000 0.249210 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0274841 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0063425 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0274841 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0063425 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0274841 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0063425 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0274841 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0063425 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.0830699), wk = 0.0555556 k( 3) = ( 0.0000000 0.1622085 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1622085 0.0830699), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0830699), wk = 0.1111111 k( 7) = ( 0.2500000 0.1622085 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.1622085 0.0830699), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.0830699), wk = 0.0555556 k( 11) = ( -0.5000000 0.1622085 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.1622085 0.0830699), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 569403 G-vectors FFT dimensions: ( 54, 108, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 15.42 Mb ( 3978, 254) NL pseudopotentials 25.01 Mb ( 1989, 824) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.12 Mb ( 15818) G-vector shells 0.06 Mb ( 7547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 61.67 Mb ( 3978, 1016) Each subspace H/S matrix 0.98 Mb ( 254, 254) Each matrix 6.39 Mb ( 824, 2, 254) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 211.85899, renormalised to 212.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 28.6 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 2.1 total cpu time spent up to now is 219.1 secs total energy = -1665.09839815 Ry Harris-Foulkes estimate = -1666.03798080 Ry estimated scf accuracy < 1.35236386 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 3.5 total cpu time spent up to now is 320.4 secs total energy = -1661.86696478 Ry Harris-Foulkes estimate = -1669.72005577 Ry estimated scf accuracy < 56.70187950 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 4.4 total cpu time spent up to now is 423.4 secs total energy = -1665.52269883 Ry Harris-Foulkes estimate = -1665.98513696 Ry estimated scf accuracy < 2.86883790 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 2.9 total cpu time spent up to now is 509.8 secs total energy = -1665.73935361 Ry Harris-Foulkes estimate = -1665.81618576 Ry estimated scf accuracy < 0.22760770 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.5 total cpu time spent up to now is 602.9 secs total energy = -1665.76772229 Ry Harris-Foulkes estimate = -1665.78685179 Ry estimated scf accuracy < 0.06916893 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 3.3 total cpu time spent up to now is 687.5 secs total energy = -1665.77608407 Ry Harris-Foulkes estimate = -1665.77813166 Ry estimated scf accuracy < 0.00712884 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 10.8 total cpu time spent up to now is 809.4 secs total energy = -1665.77700293 Ry Harris-Foulkes estimate = -1665.77787859 Ry estimated scf accuracy < 0.00241330 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.2 total cpu time spent up to now is 890.5 secs total energy = -1665.77744003 Ry Harris-Foulkes estimate = -1665.77757763 Ry estimated scf accuracy < 0.00034653 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.2 total cpu time spent up to now is 973.0 secs total energy = -1665.77750241 Ry Harris-Foulkes estimate = -1665.77753547 Ry estimated scf accuracy < 0.00008093 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1051.6 secs total energy = -1665.77751908 Ry Harris-Foulkes estimate = -1665.77752598 Ry estimated scf accuracy < 0.00002290 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1123.9 secs total energy = -1665.77752265 Ry Harris-Foulkes estimate = -1665.77752308 Ry estimated scf accuracy < 0.00000129 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1238.2 secs total energy = -1665.77752321 Ry Harris-Foulkes estimate = -1665.77752343 Ry estimated scf accuracy < 0.00000068 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1319.8 secs total energy = -1665.77752323 Ry Harris-Foulkes estimate = -1665.77752336 Ry estimated scf accuracy < 0.00000068 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1394.4 secs total energy = -1665.77752330 Ry Harris-Foulkes estimate = -1665.77752333 Ry estimated scf accuracy < 0.00000021 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 1.1 total cpu time spent up to now is 1464.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 71179 PWs) bands (ev): -71.3131 -71.3131 -71.3128 -71.3128 -71.3125 -71.3125 -71.3115 -71.3115 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -21.1526 -21.1526 -21.1526 -21.1526 -21.1504 -21.1504 -21.1504 -21.1504 -20.9266 -20.9266 -20.9266 -20.9266 -20.9230 -20.9230 -20.9230 -20.9230 -7.8413 -7.8413 -7.8400 -7.8400 -7.8177 -7.8177 -7.8144 -7.8144 -7.6289 -7.6289 -7.6263 -7.6263 -7.5812 -7.5812 -7.5773 -7.5773 -6.0017 -6.0017 -5.9920 -5.9920 -5.9579 -5.9579 -5.9257 -5.9257 -5.8892 -5.8892 -5.8231 -5.8231 -5.8094 -5.8094 -5.7635 -5.7635 -5.7488 -5.7488 -5.7318 -5.7318 -5.6520 -5.6520 -5.5970 -5.5970 -5.5703 -5.5703 -5.5491 -5.5491 -5.5354 -5.5354 -5.5351 -5.5351 -4.1955 -4.1955 -3.9305 -3.9305 -3.8515 -3.8515 -3.7365 -3.7365 -3.6157 -3.6157 -3.5848 -3.5848 -3.4340 -3.4340 -3.4271 -3.4271 -3.3510 -3.3510 -3.2931 -3.2931 -3.2181 -3.2181 -3.1969 -3.1969 2.9996 2.9996 3.0248 3.0248 3.1473 3.1473 3.3167 3.3167 3.4246 3.4246 3.6145 3.6145 3.6955 3.6955 3.8332 3.8332 3.8448 3.8448 4.1150 4.1150 4.2679 4.2679 4.2989 4.2989 4.3018 4.3018 4.3584 4.3584 4.3720 4.3720 4.4319 4.4319 4.4966 4.4966 4.5732 4.5732 4.6671 4.6671 4.6786 4.6786 4.7303 4.7303 4.8854 4.8854 4.8963 4.8963 4.9174 4.9174 5.0085 5.0085 5.0327 5.0327 5.1030 5.1030 5.1766 5.1766 5.2167 5.2167 5.3306 5.3306 5.3981 5.3981 5.4525 5.4525 5.5091 5.5091 5.5641 5.5641 5.6478 5.6478 5.6707 5.6707 6.6603 6.6603 6.6879 6.6879 6.7039 6.7039 6.7683 6.7683 6.8275 6.8275 6.8401 6.8401 6.9506 6.9506 6.9704 6.9704 7.1428 7.1428 7.1429 7.1429 7.2304 7.2304 7.3462 7.3462 7.3817 7.3817 7.4029 7.4029 7.4551 7.4551 7.4730 7.4730 7.5092 7.5092 7.6037 7.6037 7.7578 7.7578 7.7931 7.7931 8.1520 8.1520 8.3601 8.3601 8.7756 8.7756 8.7978 8.7978 9.0334 9.0334 9.0925 9.0925 9.0937 9.0937 9.2259 9.2259 9.2909 9.2909 9.5579 9.5579 9.7019 9.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9964 0.9964 0.0009 0.0009 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0831 ( 71176 PWs) bands (ev): -71.3132 -71.3132 -71.3126 -71.3126 -71.3123 -71.3123 -71.3117 -71.3117 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -21.1526 -21.1526 -21.1526 -21.1526 -21.1504 -21.1504 -21.1504 -21.1504 -20.9266 -20.9266 -20.9266 -20.9266 -20.9230 -20.9230 -20.9230 -20.9230 -7.8410 -7.8410 -7.8404 -7.8404 -7.8168 -7.8168 -7.8152 -7.8152 -7.6283 -7.6283 -7.6269 -7.6269 -7.5802 -7.5802 -7.5783 -7.5783 -5.9994 -5.9994 -5.9945 -5.9945 -5.9515 -5.9515 -5.9362 -5.9362 -5.8775 -5.8775 -5.8514 -5.8514 -5.7829 -5.7829 -5.7667 -5.7667 -5.7462 -5.7462 -5.7369 -5.7369 -5.6387 -5.6387 -5.6108 -5.6108 -5.5650 -5.5650 -5.5543 -5.5543 -5.5356 -5.5356 -5.5354 -5.5354 -4.1514 -4.1514 -4.0384 -4.0384 -3.7757 -3.7757 -3.7394 -3.7394 -3.6114 -3.6114 -3.5936 -3.5936 -3.4287 -3.4287 -3.4199 -3.4199 -3.3518 -3.3518 -3.3184 -3.3184 -3.2085 -3.2085 -3.1966 -3.1966 2.9714 2.9714 2.9875 2.9875 3.2577 3.2577 3.3754 3.3754 3.4276 3.4276 3.5054 3.5054 3.6981 3.6981 3.7879 3.7879 3.9000 3.9000 4.0088 4.0088 4.2596 4.2596 4.2827 4.2827 4.3237 4.3237 4.3541 4.3541 4.4279 4.4279 4.4925 4.4925 4.5336 4.5336 4.5833 4.5833 4.6102 4.6102 4.6930 4.6930 4.7706 4.7706 4.8346 4.8346 4.9188 4.9188 4.9353 4.9353 5.0055 5.0055 5.0112 5.0112 5.1089 5.1089 5.1228 5.1228 5.2944 5.2944 5.3400 5.3400 5.3606 5.3606 5.4314 5.4314 5.5129 5.5129 5.5484 5.5484 5.6567 5.6567 5.6670 5.6670 6.6603 6.6603 6.6738 6.6738 6.7107 6.7107 6.7419 6.7419 6.8699 6.8699 6.8760 6.8760 6.9383 6.9383 6.9437 6.9437 7.1629 7.1629 7.1670 7.1670 7.2159 7.2159 7.2547 7.2547 7.4234 7.4234 7.4466 7.4466 7.4636 7.4636 7.4741 7.4741 7.5007 7.5007 7.5532 7.5532 7.7588 7.7588 7.7744 7.7744 8.1713 8.1713 8.2667 8.2667 8.8344 8.8344 8.9882 8.9882 9.0474 9.0474 9.1159 9.1159 9.1558 9.1558 9.2592 9.2592 9.2995 9.2995 9.4465 9.4465 9.6988 9.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1622-0.0000 ( 71186 PWs) bands (ev): -71.3129 -71.3129 -71.3128 -71.3128 -71.3128 -71.3128 -71.3118 -71.3118 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -21.1521 -21.1521 -21.1521 -21.1521 -21.1509 -21.1509 -21.1509 -21.1509 -20.9257 -20.9257 -20.9257 -20.9257 -20.9239 -20.9239 -20.9239 -20.9239 -7.8353 -7.8353 -7.8345 -7.8345 -7.8228 -7.8228 -7.8206 -7.8206 -7.6168 -7.6168 -7.6142 -7.6142 -7.5930 -7.5930 -7.5897 -7.5897 -5.9906 -5.9906 -5.9849 -5.9849 -5.9521 -5.9521 -5.9378 -5.9378 -5.8558 -5.8558 -5.8287 -5.8287 -5.7994 -5.7994 -5.7851 -5.7851 -5.7535 -5.7535 -5.7091 -5.7091 -5.6768 -5.6768 -5.6485 -5.6485 -5.5651 -5.5651 -5.5522 -5.5522 -5.5457 -5.5457 -5.5412 -5.5412 -4.0486 -4.0486 -3.8747 -3.8747 -3.7954 -3.7954 -3.7536 -3.7536 -3.6140 -3.6140 -3.5921 -3.5921 -3.5637 -3.5637 -3.4143 -3.4143 -3.3544 -3.3544 -3.3045 -3.3045 -3.2824 -3.2824 -3.2227 -3.2227 3.0851 3.0851 3.2182 3.2182 3.2595 3.2595 3.3474 3.3474 3.4452 3.4452 3.6727 3.6727 3.7098 3.7098 3.7911 3.7911 3.9575 3.9575 4.0014 4.0014 4.0250 4.0250 4.1826 4.1826 4.2256 4.2256 4.2821 4.2821 4.3454 4.3454 4.3826 4.3826 4.4157 4.4157 4.4813 4.4813 4.5237 4.5237 4.7325 4.7325 4.8843 4.8843 4.9347 4.9347 4.9605 4.9605 4.9945 4.9945 5.0131 5.0131 5.0831 5.0831 5.1459 5.1459 5.1725 5.1725 5.2488 5.2488 5.3387 5.3387 5.3844 5.3844 5.4057 5.4057 5.4862 5.4862 5.5287 5.5287 5.5644 5.5644 5.5843 5.5843 6.6809 6.6809 6.7245 6.7245 6.7427 6.7427 6.7727 6.7727 6.7866 6.7866 6.8217 6.8217 6.8523 6.8523 6.9020 6.9020 7.1403 7.1403 7.2008 7.2008 7.2457 7.2457 7.3568 7.3568 7.3887 7.3887 7.4333 7.4333 7.4691 7.4691 7.5044 7.5044 7.5369 7.5369 7.6284 7.6284 7.7666 7.7666 7.7801 7.7801 8.3131 8.3131 8.6469 8.6469 8.6689 8.6689 8.8495 8.8495 8.8849 8.8849 9.2702 9.2702 9.3025 9.3025 9.3413 9.3413 9.4666 9.4666 9.5475 9.5475 9.5854 9.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1622 0.0831 ( 71191 PWs) bands (ev): -71.3131 -71.3131 -71.3127 -71.3127 -71.3125 -71.3125 -71.3122 -71.3122 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -21.1521 -21.1521 -21.1521 -21.1521 -21.1509 -21.1509 -21.1509 -21.1509 -20.9257 -20.9257 -20.9257 -20.9257 -20.9239 -20.9239 -20.9239 -20.9239 -7.8351 -7.8351 -7.8347 -7.8347 -7.8223 -7.8223 -7.8212 -7.8212 -7.6162 -7.6162 -7.6149 -7.6149 -7.5921 -7.5921 -7.5905 -7.5905 -5.9888 -5.9888 -5.9858 -5.9858 -5.9496 -5.9496 -5.9424 -5.9424 -5.8505 -5.8505 -5.8374 -5.8374 -5.7957 -5.7957 -5.7891 -5.7891 -5.7396 -5.7396 -5.7184 -5.7184 -5.6697 -5.6697 -5.6556 -5.6556 -5.5613 -5.5613 -5.5545 -5.5545 -5.5454 -5.5454 -5.5429 -5.5429 -4.0153 -4.0153 -3.9336 -3.9336 -3.7810 -3.7810 -3.7597 -3.7597 -3.6030 -3.6030 -3.5948 -3.5948 -3.5277 -3.5277 -3.4575 -3.4575 -3.3311 -3.3311 -3.3000 -3.3000 -3.2779 -3.2779 -3.2386 -3.2386 3.0953 3.0953 3.1455 3.1455 3.3307 3.3307 3.4029 3.4029 3.4436 3.4436 3.5886 3.5886 3.7341 3.7341 3.7916 3.7916 3.8664 3.8664 3.9580 3.9580 4.1394 4.1394 4.1882 4.1882 4.2582 4.2582 4.2650 4.2650 4.3800 4.3800 4.3891 4.3891 4.4056 4.4056 4.4576 4.4576 4.5753 4.5753 4.6782 4.6782 4.8930 4.8930 4.9174 4.9174 4.9585 4.9585 4.9784 4.9784 5.0300 5.0300 5.0611 5.0611 5.1596 5.1596 5.1817 5.1817 5.2649 5.2649 5.3321 5.3321 5.3693 5.3693 5.3911 5.3911 5.5052 5.5052 5.5335 5.5335 5.5596 5.5596 5.5819 5.5819 6.6849 6.6849 6.7019 6.7019 6.7498 6.7498 6.7675 6.7675 6.7999 6.7999 6.8245 6.8245 6.8646 6.8646 6.8899 6.8899 7.1538 7.1538 7.2005 7.2005 7.2426 7.2426 7.3140 7.3140 7.3994 7.3994 7.4239 7.4239 7.4911 7.4911 7.5155 7.5155 7.5559 7.5559 7.6071 7.6071 7.7672 7.7672 7.7736 7.7736 8.3571 8.3571 8.4722 8.4722 8.8495 8.8495 8.8738 8.8738 8.9072 8.9072 9.1374 9.1374 9.3569 9.3569 9.3835 9.3835 9.4290 9.4290 9.4817 9.4817 9.7021 9.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 71127 PWs) bands (ev): -71.3133 -71.3133 -71.3119 -71.3119 -71.3118 -71.3118 -71.3112 -71.3112 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9344 -39.9344 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.8593 -39.8593 -39.8593 -39.8593 -39.8592 -39.8592 -39.8592 -39.8592 -21.1484 -21.1484 -21.1484 -21.1484 -21.1469 -21.1469 -21.1469 -21.1469 -20.9225 -20.9225 -20.9225 -20.9225 -20.9190 -20.9190 -20.9190 -20.9190 -7.8537 -7.8537 -7.8534 -7.8534 -7.8304 -7.8304 -7.8296 -7.8296 -7.6292 -7.6292 -7.6278 -7.6278 -7.6085 -7.6085 -7.6070 -7.6070 -5.9637 -5.9637 -5.9585 -5.9585 -5.9486 -5.9486 -5.9403 -5.9403 -5.8934 -5.8934 -5.8812 -5.8812 -5.8466 -5.8466 -5.8337 -5.8337 -5.7400 -5.7400 -5.7181 -5.7181 -5.7006 -5.7006 -5.6830 -5.6830 -5.6320 -5.6320 -5.6180 -5.6180 -5.5783 -5.5783 -5.5703 -5.5703 -3.9035 -3.9035 -3.7824 -3.7824 -3.7329 -3.7329 -3.6880 -3.6880 -3.4869 -3.4869 -3.4541 -3.4541 -3.4455 -3.4455 -3.4294 -3.4294 -3.3962 -3.3962 -3.3700 -3.3700 -3.3297 -3.3297 -3.3137 -3.3137 3.0516 3.0516 3.1159 3.1159 3.2272 3.2272 3.2603 3.2603 3.5490 3.5490 3.6182 3.6182 3.7175 3.7175 3.7254 3.7254 3.7350 3.7350 3.9329 3.9329 3.9638 3.9638 4.0497 4.0497 4.1548 4.1548 4.2609 4.2609 4.3154 4.3154 4.3519 4.3519 4.4346 4.4346 4.4854 4.4854 4.5256 4.5256 4.5979 4.5979 4.6149 4.6149 4.6948 4.6948 4.7264 4.7264 4.7879 4.7879 4.8718 4.8718 4.9095 4.9095 4.9818 4.9818 5.0167 5.0167 5.0810 5.0810 5.1391 5.1391 5.1732 5.1732 5.2195 5.2195 5.3559 5.3559 5.3638 5.3638 5.4089 5.4089 5.5314 5.5314 6.6592 6.6592 6.7131 6.7131 6.7474 6.7474 6.7969 6.7969 6.8447 6.8447 6.8614 6.8614 6.8689 6.8689 6.8830 6.8830 6.9684 6.9684 7.0214 7.0214 7.0643 7.0643 7.1047 7.1047 7.1586 7.1586 7.1838 7.1838 7.2530 7.2530 7.2815 7.2815 7.3058 7.3058 7.3461 7.3461 7.4494 7.4494 7.4984 7.4984 8.8645 8.8645 8.8860 8.8860 9.1806 9.1806 9.2456 9.2456 9.2698 9.2698 9.2809 9.2809 9.4863 9.4863 9.6696 9.6696 9.7090 9.7090 9.8522 9.8522 9.9672 9.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.8659 0.8659 0.2173 0.2173 0.0141 0.0141 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0831 ( 71104 PWs) bands (ev): -71.3126 -71.3126 -71.3119 -71.3119 -71.3118 -71.3118 -71.3113 -71.3113 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.8593 -39.8593 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -39.8592 -21.1484 -21.1484 -21.1484 -21.1484 -21.1469 -21.1469 -21.1469 -21.1469 -20.9225 -20.9225 -20.9225 -20.9225 -20.9190 -20.9190 -20.9190 -20.9190 -7.8537 -7.8537 -7.8534 -7.8534 -7.8302 -7.8302 -7.8298 -7.8298 -7.6290 -7.6290 -7.6279 -7.6279 -7.6082 -7.6082 -7.6073 -7.6073 -5.9631 -5.9631 -5.9594 -5.9594 -5.9488 -5.9488 -5.9395 -5.9395 -5.8920 -5.8920 -5.8836 -5.8836 -5.8448 -5.8448 -5.8352 -5.8352 -5.7362 -5.7362 -5.7225 -5.7225 -5.6985 -5.6985 -5.6850 -5.6850 -5.6281 -5.6281 -5.6210 -5.6210 -5.5765 -5.5765 -5.5721 -5.5721 -3.8820 -3.8820 -3.8275 -3.8275 -3.7101 -3.7101 -3.6903 -3.6903 -3.4782 -3.4782 -3.4624 -3.4624 -3.4362 -3.4362 -3.4221 -3.4221 -3.3993 -3.3993 -3.3808 -3.3808 -3.3275 -3.3275 -3.3158 -3.3158 3.0742 3.0742 3.1173 3.1173 3.2010 3.2010 3.2351 3.2351 3.5865 3.5865 3.6194 3.6194 3.7142 3.7142 3.7282 3.7282 3.7632 3.7632 3.8432 3.8432 3.9835 3.9835 4.0763 4.0763 4.2116 4.2116 4.2500 4.2500 4.3096 4.3096 4.3384 4.3384 4.4325 4.4325 4.4863 4.4863 4.5212 4.5212 4.5832 4.5832 4.6096 4.6096 4.7029 4.7029 4.7453 4.7453 4.7660 4.7660 4.8602 4.8602 4.9022 4.9022 4.9772 4.9772 4.9962 4.9962 5.1163 5.1163 5.1348 5.1348 5.1699 5.1699 5.2325 5.2325 5.3330 5.3330 5.3739 5.3739 5.4480 5.4480 5.5065 5.5065 6.6586 6.6586 6.7118 6.7118 6.7555 6.7555 6.7914 6.7914 6.8397 6.8397 6.8597 6.8597 6.8665 6.8665 6.8858 6.8858 6.9798 6.9798 7.0018 7.0018 7.0725 7.0725 7.0946 7.0946 7.1681 7.1681 7.1870 7.1870 7.2566 7.2566 7.2685 7.2685 7.3353 7.3353 7.3596 7.3596 7.4446 7.4446 7.4886 7.4886 8.8737 8.8737 8.8859 8.8859 9.2051 9.2051 9.2184 9.2184 9.2511 9.2511 9.2795 9.2795 9.5209 9.5209 9.6064 9.6064 9.7733 9.7733 9.8435 9.8435 9.9064 9.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.9648 0.9648 0.1317 0.1317 0.0290 0.0290 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1622-0.0000 ( 71160 PWs) bands (ev): -71.3126 -71.3126 -71.3124 -71.3124 -71.3122 -71.3122 -71.3120 -71.3120 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.8593 -39.8593 -39.8593 -39.8593 -39.8592 -39.8592 -39.8592 -39.8592 -21.1481 -21.1481 -21.1481 -21.1481 -21.1472 -21.1472 -21.1472 -21.1472 -20.9216 -20.9216 -20.9216 -20.9216 -20.9199 -20.9199 -20.9199 -20.9199 -7.8514 -7.8514 -7.8513 -7.8513 -7.8327 -7.8327 -7.8322 -7.8322 -7.6241 -7.6241 -7.6230 -7.6230 -7.6130 -7.6130 -7.6117 -7.6117 -5.9787 -5.9787 -5.9745 -5.9745 -5.9264 -5.9264 -5.9193 -5.9193 -5.8923 -5.8923 -5.8842 -5.8842 -5.8513 -5.8513 -5.8440 -5.8440 -5.7276 -5.7276 -5.7184 -5.7184 -5.6825 -5.6825 -5.6717 -5.6717 -5.6385 -5.6385 -5.6272 -5.6272 -5.5932 -5.5932 -5.5871 -5.5871 -3.8435 -3.8435 -3.7687 -3.7687 -3.7161 -3.7161 -3.6949 -3.6949 -3.5218 -3.5218 -3.4975 -3.4975 -3.4322 -3.4322 -3.4236 -3.4236 -3.4030 -3.4030 -3.3792 -3.3792 -3.3435 -3.3435 -3.2997 -3.2997 2.9788 2.9788 3.0105 3.0105 3.2234 3.2234 3.3012 3.3012 3.6100 3.6100 3.6789 3.6789 3.7086 3.7086 3.7533 3.7533 3.8251 3.8251 3.8871 3.8871 3.9616 3.9616 3.9987 3.9987 4.2042 4.2042 4.2335 4.2335 4.2606 4.2606 4.3272 4.3272 4.3432 4.3432 4.4126 4.4126 4.5413 4.5413 4.5693 4.5693 4.6846 4.6846 4.7233 4.7233 4.7724 4.7724 4.8281 4.8281 4.8464 4.8464 4.9413 4.9413 5.0221 5.0221 5.0470 5.0470 5.0787 5.0787 5.1245 5.1245 5.2227 5.2227 5.2753 5.2753 5.3303 5.3303 5.4069 5.4069 5.4339 5.4339 5.5089 5.5089 6.6749 6.6749 6.7055 6.7055 6.7410 6.7410 6.7641 6.7641 6.7771 6.7771 6.8189 6.8189 6.8937 6.8937 6.9121 6.9121 6.9590 6.9590 7.0356 7.0356 7.0844 7.0844 7.1021 7.1021 7.1906 7.1906 7.2114 7.2114 7.2432 7.2432 7.2683 7.2683 7.3040 7.3040 7.3470 7.3470 7.4384 7.4384 7.5433 7.5433 8.8551 8.8551 8.8801 8.8801 9.0738 9.0738 9.1165 9.1165 9.4282 9.4282 9.4662 9.4662 9.6282 9.6282 9.6985 9.6985 9.7653 9.7653 9.8814 9.8814 9.9171 9.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.6948 0.6948 0.0593 0.0593 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1622 0.0831 ( 71139 PWs) bands (ev): -71.3125 -71.3125 -71.3123 -71.3123 -71.3120 -71.3120 -71.3118 -71.3118 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.8593 -39.8593 -39.8593 -39.8593 -39.8592 -39.8592 -39.8592 -39.8592 -21.1481 -21.1481 -21.1481 -21.1481 -21.1472 -21.1472 -21.1472 -21.1472 -20.9216 -20.9216 -20.9216 -20.9216 -20.9199 -20.9199 -20.9199 -20.9199 -7.8514 -7.8514 -7.8513 -7.8513 -7.8326 -7.8326 -7.8323 -7.8323 -7.6239 -7.6239 -7.6232 -7.6232 -7.6127 -7.6127 -7.6120 -7.6120 -5.9777 -5.9777 -5.9756 -5.9756 -5.9253 -5.9253 -5.9204 -5.9204 -5.8906 -5.8906 -5.8857 -5.8857 -5.8506 -5.8506 -5.8452 -5.8452 -5.7255 -5.7255 -5.7202 -5.7202 -5.6809 -5.6809 -5.6740 -5.6740 -5.6357 -5.6357 -5.6291 -5.6291 -5.5922 -5.5922 -5.5882 -5.5882 -3.8275 -3.8275 -3.7893 -3.7893 -3.7162 -3.7162 -3.6966 -3.6966 -3.5109 -3.5109 -3.4991 -3.4991 -3.4387 -3.4387 -3.4280 -3.4280 -3.3938 -3.3938 -3.3741 -3.3741 -3.3375 -3.3375 -3.3121 -3.3121 2.9895 2.9895 3.0121 3.0121 3.2205 3.2205 3.2704 3.2704 3.6347 3.6347 3.6583 3.6583 3.7251 3.7251 3.7645 3.7645 3.8339 3.8339 3.8839 3.8839 3.9489 3.9489 3.9869 3.9869 4.2157 4.2157 4.2346 4.2346 4.2715 4.2715 4.3172 4.3172 4.3778 4.3778 4.4310 4.4310 4.5001 4.5001 4.5219 4.5219 4.7084 4.7084 4.7481 4.7481 4.7736 4.7736 4.8057 4.8057 4.8590 4.8590 4.9276 4.9276 5.0241 5.0241 5.0454 5.0454 5.0861 5.0861 5.1247 5.1247 5.2273 5.2273 5.2608 5.2608 5.3300 5.3300 5.3853 5.3853 5.4684 5.4684 5.5015 5.5015 6.6778 6.6778 6.7044 6.7044 6.7411 6.7411 6.7592 6.7592 6.7912 6.7912 6.8146 6.8146 6.8934 6.8934 6.9057 6.9057 6.9825 6.9825 7.0271 7.0271 7.0780 7.0780 7.1009 7.1009 7.1867 7.1867 7.2201 7.2201 7.2342 7.2342 7.2519 7.2519 7.3207 7.3207 7.3440 7.3440 7.4633 7.4633 7.5194 7.5194 8.8776 8.8776 8.8987 8.8987 9.0709 9.0709 9.1077 9.1077 9.4267 9.4267 9.4511 9.4511 9.6686 9.6686 9.7167 9.7167 9.7614 9.7614 9.8735 9.8736 9.9044 9.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.8100 0.8100 0.0916 0.0916 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 71222 PWs) bands (ev): -71.3127 -71.3127 -71.3127 -71.3127 -71.3125 -71.3125 -71.3125 -71.3125 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9344 -39.9344 -39.9344 -39.9344 -39.9344 -39.9344 -39.9344 -39.9344 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -21.1438 -21.1438 -21.1438 -21.1438 -21.1438 -21.1438 -21.1438 -21.1438 -20.9184 -20.9184 -20.9184 -20.9184 -20.9150 -20.9150 -20.9150 -20.9150 -7.8587 -7.8587 -7.8587 -7.8587 -7.8579 -7.8579 -7.8579 -7.8579 -7.6399 -7.6399 -7.6399 -7.6399 -7.6315 -7.6315 -7.6315 -7.6315 -5.9966 -5.9966 -5.9966 -5.9966 -5.9926 -5.9926 -5.9926 -5.9926 -5.8996 -5.8996 -5.8996 -5.8996 -5.8359 -5.8359 -5.8359 -5.8359 -5.7679 -5.7679 -5.7679 -5.7679 -5.7046 -5.7046 -5.7046 -5.7046 -5.6144 -5.6144 -5.6144 -5.6144 -5.5514 -5.5514 -5.5514 -5.5514 -3.6857 -3.6857 -3.6857 -3.6857 -3.6741 -3.6741 -3.6741 -3.6741 -3.5791 -3.5791 -3.5791 -3.5791 -3.4108 -3.4108 -3.4108 -3.4108 -3.4008 -3.4008 -3.4008 -3.4008 -3.2377 -3.2377 -3.2377 -3.2377 2.8373 2.8373 2.8373 2.8373 3.0089 3.0089 3.0089 3.0089 3.5526 3.5526 3.5526 3.5526 3.6387 3.6387 3.6387 3.6387 3.6882 3.6882 3.6882 3.6882 4.0563 4.0563 4.0563 4.0563 4.1670 4.1670 4.1670 4.1670 4.2744 4.2744 4.2744 4.2744 4.4635 4.4635 4.4635 4.4635 4.5411 4.5411 4.5411 4.5411 4.6721 4.6721 4.6721 4.6721 4.7155 4.7155 4.7155 4.7155 4.8136 4.8136 4.8136 4.8136 4.9373 4.9373 4.9373 4.9373 4.9603 4.9603 4.9603 4.9603 5.1051 5.1051 5.1051 5.1051 5.2555 5.2555 5.2555 5.2555 5.3922 5.3922 5.3922 5.3922 6.6273 6.6273 6.6273 6.6273 6.6595 6.6595 6.6595 6.6595 6.7163 6.7163 6.7163 6.7163 6.7914 6.7914 6.7914 6.7914 6.9243 6.9243 6.9243 6.9243 7.0124 7.0124 7.0124 7.0124 7.0514 7.0514 7.0514 7.0514 7.1575 7.1575 7.1575 7.1575 7.1697 7.1697 7.1697 7.1697 7.2329 7.2329 7.2329 7.2329 8.9225 8.9225 8.9225 8.9225 8.9500 8.9500 8.9500 8.9500 9.5247 9.5247 9.5247 9.5247 9.8930 9.8930 9.8930 9.8930 10.1462 10.1462 10.1465 10.1465 10.2229 10.2229 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 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3.5247 3.5247 3.5886 3.5886 3.5989 3.5989 3.7588 3.7588 3.7616 3.7616 4.0411 4.0411 4.0748 4.0748 4.1478 4.1478 4.1648 4.1648 4.2801 4.2801 4.3401 4.3401 4.3718 4.3718 4.4408 4.4408 4.5890 4.5890 4.6009 4.6009 4.6570 4.6570 4.6671 4.6671 4.7108 4.7108 4.7183 4.7183 4.7745 4.7745 4.8359 4.8359 4.8835 4.8835 4.9034 4.9034 4.9965 4.9965 5.0053 5.0053 5.0729 5.0729 5.1097 5.1097 5.2553 5.2553 5.2634 5.2634 5.3903 5.3903 5.4015 5.4015 6.6268 6.6268 6.6280 6.6280 6.6681 6.6681 6.6687 6.6687 6.7166 6.7166 6.7181 6.7181 6.7926 6.7926 6.7957 6.7957 6.9235 6.9235 6.9236 6.9236 6.9801 6.9801 6.9843 6.9843 7.0752 7.0752 7.0897 7.0897 7.1314 7.1314 7.1432 7.1432 7.1807 7.1807 7.1826 7.1826 7.2294 7.2294 7.2308 7.2308 8.9104 8.9104 8.9188 8.9188 8.9871 8.9871 8.9917 8.9917 9.5212 9.5212 9.5246 9.5246 9.9324 9.9325 9.9549 9.9549 10.0386 10.0387 10.0524 10.0524 10.1924 10.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9927 0.9927 0.9900 0.9900 0.1104 0.1104 0.0410 0.0410 0.0020 0.0020 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1622 0.0000 ( 71064 PWs) bands (ev): -71.3115 -71.3115 -71.3115 -71.3115 -71.3115 -71.3115 -71.3115 -71.3115 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.9343 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 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4.5161 4.5161 4.6282 4.6282 4.6282 4.6282 4.6856 4.6856 4.6856 4.6856 4.7988 4.7988 4.7988 4.7988 4.8624 4.8624 4.8624 4.8624 5.0336 5.0336 5.0336 5.0336 5.1416 5.1416 5.1416 5.1416 5.2551 5.2551 5.2551 5.2551 5.3633 5.3633 5.3633 5.3633 6.6356 6.6356 6.6356 6.6356 6.6644 6.6644 6.6644 6.6644 6.7346 6.7346 6.7346 6.7346 6.7670 6.7670 6.7670 6.7670 6.9040 6.9040 6.9040 6.9040 6.9785 6.9785 6.9785 6.9785 7.1180 7.1180 7.1180 7.1180 7.1821 7.1821 7.1821 7.1821 7.2274 7.2274 7.2274 7.2274 7.2643 7.2643 7.2643 7.2643 8.9093 8.9093 8.9093 8.9093 8.9470 8.9470 8.9470 8.9470 9.7389 9.7389 9.7389 9.7389 9.8292 9.8292 9.8292 9.8292 10.0160 10.0160 10.0161 10.0161 10.0873 10.0873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.9935 0.9935 0.0053 0.0053 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1622 0.0831 ( 71174 PWs) bands (ev): -71.3124 -71.3124 -71.3124 -71.3124 -71.3121 -71.3121 -71.3121 -71.3121 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -41.1017 -39.9344 -39.9344 -39.9344 -39.9344 -39.9343 -39.9343 -39.9343 -39.9343 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -39.8593 -21.1438 -21.1438 -21.1438 -21.1438 -21.1438 -21.1438 -21.1438 -21.1438 -20.9175 -20.9175 -20.9175 -20.9175 -20.9158 -20.9158 -20.9158 -20.9158 -7.8588 -7.8588 -7.8588 -7.8588 -7.8584 -7.8584 -7.8583 -7.8583 -7.6375 -7.6375 -7.6375 -7.6375 -7.6333 -7.6333 -7.6333 -7.6333 -6.0045 -6.0045 -6.0044 -6.0044 -5.9990 -5.9990 -5.9989 -5.9989 -5.8742 -5.8742 -5.8732 -5.8732 -5.8369 -5.8369 -5.8348 -5.8348 -5.7609 -5.7609 -5.7585 -5.7585 -5.7265 -5.7265 -5.7251 -5.7251 -5.6008 -5.6008 -5.6007 -5.6007 -5.5680 -5.5680 -5.5680 -5.5680 -3.7025 -3.7025 -3.7012 -3.7012 -3.6907 -3.6907 -3.6892 -3.6892 -3.5040 -3.5040 -3.5039 -3.5039 -3.3936 -3.3936 -3.3922 -3.3922 -3.3782 -3.3782 -3.3771 -3.3771 -3.3160 -3.3160 -3.3159 -3.3159 2.7926 2.7926 2.7933 2.7933 2.8625 2.8625 2.8625 2.8625 3.6054 3.6054 3.6125 3.6125 3.7046 3.7046 3.7062 3.7062 3.8724 3.8724 3.8788 3.8788 3.9852 3.9852 3.9984 3.9984 4.2140 4.2140 4.2369 4.2369 4.2855 4.2855 4.3220 4.3220 4.4198 4.4198 4.4501 4.4501 4.5315 4.5315 4.5475 4.5475 4.5731 4.5731 4.6231 4.6231 4.6674 4.6674 4.6815 4.6815 4.7889 4.7889 4.7904 4.7904 4.8696 4.8696 4.8747 4.8747 5.0411 5.0411 5.0506 5.0506 5.1404 5.1404 5.1436 5.1436 5.2380 5.2380 5.2454 5.2454 5.3702 5.3702 5.3772 5.3772 6.6306 6.6306 6.6327 6.6327 6.6692 6.6692 6.6731 6.6731 6.7329 6.7329 6.7357 6.7357 6.7555 6.7555 6.7612 6.7612 6.9160 6.9160 6.9203 6.9203 6.9564 6.9564 6.9648 6.9648 7.1198 7.1198 7.1293 7.1293 7.1802 7.1802 7.1812 7.1812 7.2160 7.2160 7.2262 7.2262 7.2511 7.2511 7.2552 7.2552 8.8912 8.8912 8.8999 8.8999 8.9658 8.9658 8.9686 8.9686 9.7258 9.7258 9.7399 9.7399 9.8595 9.8595 9.8670 9.8670 10.0277 10.0277 10.0401 10.0401 10.0788 10.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9987 0.9987 0.9976 0.9976 0.0047 0.0047 0.0023 0.0023 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0468 ev ! total energy = -1665.77752332 Ry Harris-Foulkes estimate = -1665.77752332 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -828.58190384 Ry hartree contribution = 483.50187699 Ry xc contribution = -452.39185760 Ry ewald contribution = -868.30452669 Ry smearing contrib. (-TS) = -0.00111217 Ry convergence has been achieved in 15 iterations Writing output data file Ba2MnTe3.save init_run : 35.44s CPU 26.32s WALL ( 1 calls) electrons : 1906.68s CPU 1435.56s WALL ( 1 calls) Called by init_run: wfcinit : 31.83s CPU 23.60s WALL ( 1 calls) potinit : 0.47s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 1471.03s CPU 1196.80s WALL ( 16 calls) sum_band : 410.40s CPU 221.19s WALL ( 16 calls) v_of_rho : 0.97s CPU 0.50s WALL ( 16 calls) v_h : 0.08s CPU 0.04s WALL ( 16 calls) v_xc : 0.90s CPU 0.46s WALL ( 16 calls) newd : 23.51s CPU 16.41s WALL ( 16 calls) mix_rho : 1.28s CPU 0.69s WALL ( 16 calls) Called by c_bands: init_us_2 : 14.39s CPU 7.57s WALL ( 396 calls) cegterg : 1321.22s CPU 1101.10s WALL ( 192 calls) Called by sum_band: sum_band:bec : 17.62s CPU 8.98s WALL ( 192 calls) addusdens : 18.98s CPU 13.21s WALL ( 16 calls) Called by *egterg: h_psi : 860.77s CPU 624.40s WALL ( 867 calls) s_psi : 126.58s CPU 126.61s WALL ( 867 calls) g_psi : 3.02s CPU 3.02s WALL ( 663 calls) cdiaghg : 111.40s CPU 113.01s WALL ( 843 calls) cegterg:over : 91.62s CPU 91.56s WALL ( 663 calls) cegterg:upda : 75.77s CPU 80.28s WALL ( 663 calls) cegterg:last : 33.38s CPU 33.35s WALL ( 192 calls) cdiaghg:chol : 7.69s CPU 7.86s WALL ( 843 calls) cdiaghg:inve : 5.78s CPU 5.87s WALL ( 843 calls) cdiaghg:para : 11.40s CPU 11.38s WALL ( 1686 calls) Called by h_psi: h_psi:vloc : 606.38s CPU 369.92s WALL ( 867 calls) h_psi:vnl : 248.08s CPU 248.23s WALL ( 867 calls) add_vuspsi : 126.62s CPU 126.77s WALL ( 867 calls) General routines calbec : 249.10s CPU 194.42s WALL ( 1059 calls) fft : 2.71s CPU 1.39s WALL ( 306 calls) fftw : 776.71s CPU 444.21s WALL ( 589724 calls) Parallel routines fft_scatter : 175.92s CPU 133.13s WALL ( 590030 calls) PWSCF : 32m50.90s CPU 24m57.33s WALL This run was terminated on: 0:47:34 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=