Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:23:50 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 166 105 28 11344 5708 779 Max 168 106 30 11347 5734 784 Sum 5993 3807 1015 408439 205895 28143 bravais-lattice index = 14 lattice parameter (alat) = 15.6942 a.u. unit-cell volume = 5219.6759 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 278.0000 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)= 15.694174 celldm(2)= 1.102348 celldm(3)= 1.224925 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 1.102348 0.000000 ) a(3) = ( 0.000000 0.000000 1.224925 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.907155 -0.000000 ) b(3) = ( 0.000000 0.000000 0.816377 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Ta 13.00 180.94790 Ta( 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 ) ( 0.6124624 ) 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 ) ( 0.6124624 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2721256), wk = 0.0740741 k( 3) = ( 0.0000000 0.3023849 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3023849 0.2721256), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2721256), wk = 0.1481481 k( 7) = ( 0.3333333 0.3023849 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3023849 0.2721256), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 408439 G-vectors FFT dimensions: ( 90, 96, 108) Smooth grid: 205895 G-vectors FFT dimensions: ( 72, 75, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.05 Mb ( 1438, 230) NL pseudopotentials 7.20 Mb ( 719, 656) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.09 Mb ( 11346) G-vector shells 0.04 Mb ( 5698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.19 Mb ( 1438, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 4.60 Mb ( 656, 2, 230) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 191.73287, renormalised to 192.00000 Starting wfc are 328 randomized atomic wfcs total cpu time spent up to now is 13.7 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 1.6 total cpu time spent up to now is 55.9 secs total energy = -1267.80278236 Ry Harris-Foulkes estimate = -1269.07588357 Ry estimated scf accuracy < 1.83759238 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-04, avg # of iterations = 4.9 total cpu time spent up to now is 86.1 secs total energy = -1268.14267542 Ry Harris-Foulkes estimate = -1268.90008079 Ry estimated scf accuracy < 1.50471511 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-04, avg # of iterations = 3.2 total cpu time spent up to now is 109.9 secs total energy = -1268.42629968 Ry Harris-Foulkes estimate = -1268.59204993 Ry estimated scf accuracy < 0.57197847 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 2.0 total cpu time spent up to now is 130.9 secs total energy = -1268.50529673 Ry Harris-Foulkes estimate = -1268.53309683 Ry estimated scf accuracy < 0.09098520 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 4.8 total cpu time spent up to now is 156.2 secs total energy = -1268.51625985 Ry Harris-Foulkes estimate = -1268.52614295 Ry estimated scf accuracy < 0.02698818 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 4.8 total cpu time spent up to now is 181.0 secs total energy = -1268.52115733 Ry Harris-Foulkes estimate = -1268.52188211 Ry estimated scf accuracy < 0.00190600 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-07, avg # of iterations = 6.4 total cpu time spent up to now is 207.6 secs total energy = -1268.52153293 Ry Harris-Foulkes estimate = -1268.52161875 Ry estimated scf accuracy < 0.00021325 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 3.0 total cpu time spent up to now is 229.4 secs total energy = -1268.52157673 Ry Harris-Foulkes estimate = -1268.52158572 Ry estimated scf accuracy < 0.00002442 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 251.2 secs total energy = -1268.52158231 Ry Harris-Foulkes estimate = -1268.52158304 Ry estimated scf accuracy < 0.00000297 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 275.3 secs total energy = -1268.52158328 Ry Harris-Foulkes estimate = -1268.52158340 Ry estimated scf accuracy < 0.00000072 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 297.5 secs total energy = -1268.52158347 Ry Harris-Foulkes estimate = -1268.52158346 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 321.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25725 PWs) bands (ev): -62.7393 -62.7393 -62.7393 -62.7393 -35.6135 -35.6135 -35.6135 -35.6135 -26.9137 -26.9137 -26.9137 -26.9137 -26.9042 -26.9042 -26.9042 -26.9042 -26.1453 -26.1453 -26.1447 -26.1447 -25.9855 -25.9855 -25.9848 -25.9848 -25.8674 -25.8674 -25.8662 -25.8662 -25.6330 -25.6330 -25.6325 -25.6325 -25.6319 -25.6319 -25.6310 -25.6310 -25.4387 -25.4387 -25.4374 -25.4374 -25.4356 -25.4356 -25.4331 -25.4331 -9.9107 -9.9107 -9.9035 -9.9035 -9.7596 -9.7596 -9.7329 -9.7329 -9.7233 -9.7233 -9.7142 -9.7142 -9.6314 -9.6314 -9.5992 -9.5992 -9.5236 -9.5236 -9.5134 -9.5134 -9.5047 -9.5047 -9.4878 -9.4878 -9.4126 -9.4126 -9.4097 -9.4097 -9.3915 -9.3915 -9.3632 -9.3632 -9.3510 -9.3510 -9.3275 -9.3275 -9.3153 -9.3153 -9.2995 -9.2995 -9.2811 -9.2811 -9.2625 -9.2625 -9.1955 -9.1955 -9.1774 -9.1774 -9.1639 -9.1639 -9.1344 -9.1344 -9.1024 -9.1024 -9.0888 -9.0888 -9.0793 -9.0793 -9.0639 -9.0639 -9.0512 -9.0512 -9.0486 -9.0486 -9.0278 -9.0278 -9.0192 -9.0192 -8.9010 -8.9010 -8.8843 -8.8843 -8.8816 -8.8816 -8.8645 -8.8645 -8.8541 -8.8541 -8.8308 -8.8308 -8.7945 -8.7945 -8.7847 -8.7847 -4.5619 -4.5619 -4.3709 -4.3709 -3.9840 -3.9840 -3.9591 -3.9591 -3.9176 -3.9176 -3.8965 -3.8965 -3.8863 -3.8863 -3.8617 -3.8617 2.2117 2.2117 2.3707 2.3707 3.1024 3.1024 3.1374 3.1374 3.1771 3.1771 3.2641 3.2641 3.3000 3.3000 3.3533 3.3533 3.3935 3.3935 3.4594 3.4594 3.5519 3.5519 3.5823 3.5823 3.5929 3.5929 3.6582 3.6582 3.7089 3.7089 3.7560 3.7560 3.8362 3.8362 4.0095 4.0095 4.4913 4.4913 4.5544 4.5544 4.6692 4.6692 4.7051 4.7051 4.8309 4.8309 4.8964 4.8964 6.0525 6.0525 6.6227 6.6227 6.7267 6.7267 6.7768 6.7768 6.8670 6.8670 6.9812 6.9812 7.1014 7.1014 7.1686 7.1686 7.4032 7.4032 7.4940 7.4940 7.6387 7.6387 7.7482 7.7482 7.8576 7.8576 7.9284 7.9284 8.0865 8.0865 8.1814 8.1814 8.1984 8.1984 8.3138 8.3138 8.5248 8.5248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2721 ( 25734 PWs) bands (ev): -62.7393 -62.7393 -62.7393 -62.7393 -35.6135 -35.6135 -35.6135 -35.6135 -26.9138 -26.9137 -26.9137 -26.9137 -26.9042 -26.9042 -26.9042 -26.9042 -26.1451 -26.1451 -26.1448 -26.1448 -25.9853 -25.9853 -25.9850 -25.9850 -25.8671 -25.8671 -25.8665 -25.8665 -25.6330 -25.6330 -25.6328 -25.6328 -25.6316 -25.6316 -25.6312 -25.6312 -25.4386 -25.4386 -25.4381 -25.4381 -25.4346 -25.4346 -25.4335 -25.4335 -9.9104 -9.9071 -9.9067 -9.9037 -9.7536 -9.7520 -9.7407 -9.7383 -9.7220 -9.7201 -9.7171 -9.7159 -9.6301 -9.6138 -9.6129 -9.5955 -9.5198 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6.2275 6.2314 6.4939 6.5507 6.6767 6.7023 6.7596 6.8238 6.9619 6.9634 7.0396 7.0789 7.1100 7.2230 7.2339 7.2767 7.3076 7.4150 7.4966 7.5269 7.6740 7.7106 7.8582 7.8749 7.8892 7.8909 7.9887 8.0172 8.0999 8.1301 8.1919 8.1998 8.2537 8.2734 8.3504 8.3794 8.3864 8.3927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3024-0.0000 ( 25722 PWs) bands (ev): -62.7393 -62.7393 -62.7393 -62.7393 -35.6135 -35.6135 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-8.7846 -8.7842 -4.5112 -4.5104 -4.3908 -4.3905 -3.9826 -3.9782 -3.9742 -3.9597 -3.9148 -3.9122 -3.9075 -3.8978 -3.8971 -3.8920 -3.8787 -3.8763 2.2621 2.2640 2.3697 2.3710 3.0159 3.0378 3.1121 3.1122 3.1900 3.2016 3.2292 3.2339 3.2478 3.2659 3.3096 3.3181 3.3819 3.3909 3.4410 3.4834 3.5244 3.5288 3.5524 3.5658 3.5716 3.5803 3.6646 3.6919 3.7152 3.7291 3.7351 3.7521 3.8694 3.8813 3.9813 3.9870 4.5562 4.5582 4.6046 4.6228 4.7164 4.7300 4.7660 4.7739 4.8248 4.8320 4.8796 4.8907 6.1879 6.2148 6.5339 6.6200 6.7060 6.7075 6.8385 6.8512 6.8743 6.9481 6.9615 6.9959 7.0197 7.0685 7.1839 7.2627 7.2946 7.3213 7.3281 7.3503 7.5149 7.5538 7.6597 7.6673 7.9058 7.9656 7.9893 8.0111 8.0823 8.0968 8.1407 8.1549 8.3301 8.3496 8.4937 8.4943 8.5066 8.5104 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3024 0.2721 ( 25730 PWs) bands (ev): -62.7393 -62.7393 -62.7393 -62.7393 -35.6135 -35.6135 -35.6135 -35.6135 -26.9138 -26.9137 -26.9137 -26.9137 -26.9042 -26.9042 -26.9042 -26.9042 -26.1451 -26.1451 -26.1448 -26.1448 -25.9853 -25.9853 -25.9850 -25.9850 -25.8671 -25.8671 -25.8665 -25.8665 -25.6332 -25.6332 -25.6327 -25.6327 -25.6314 -25.6314 -25.6312 -25.6312 -25.4386 -25.4386 -25.4381 -25.4381 -25.4346 -25.4346 -25.4335 -25.4334 -9.9100 -9.9064 -9.9063 -9.9030 -9.7547 -9.7463 -9.7414 -9.7389 -9.7237 -9.7211 -9.7181 -9.7162 -9.6301 -9.6141 -9.6127 -9.5948 -9.5202 -9.5182 -9.5150 -9.5111 -9.5102 -9.5046 -9.5005 -9.4952 -9.4244 -9.4208 -9.4066 -9.4054 -9.3862 -9.3659 -9.3570 -9.3538 -9.3428 -9.3393 -9.3351 -9.3315 -9.3283 -9.3118 -9.3090 -9.2994 -9.2936 -9.2861 -9.2831 -9.2672 -9.1964 -9.1854 -9.1810 -9.1700 -9.1493 -9.1461 -9.1393 -9.1306 -9.1011 -9.0944 -9.0923 -9.0876 -9.0823 -9.0771 -9.0732 -9.0663 -9.0495 -9.0482 -9.0433 -9.0402 -9.0350 -9.0316 -9.0285 -9.0254 -8.8975 -8.8954 -8.8904 -8.8863 -8.8798 -8.8794 -8.8692 -8.8685 -8.8533 -8.8462 -8.8454 -8.8305 -8.7993 -8.7912 -8.7886 -8.7844 -4.4745 -4.4732 -4.4124 -4.4117 -3.9858 -3.9819 -3.9791 -3.9647 -3.9237 -3.9209 -3.9168 -3.9037 -3.8900 -3.8851 -3.8786 -3.8755 2.3248 2.3266 2.3866 2.3879 2.9800 2.9962 3.0898 3.1040 3.1781 3.1977 3.2185 3.2328 3.2566 3.2678 3.3151 3.3278 3.3618 3.4243 3.4627 3.4965 3.5526 3.5658 3.5715 3.5876 3.5928 3.6066 3.6356 3.6748 3.6794 3.7092 3.7775 3.7888 3.8209 3.8747 3.9215 3.9586 4.4929 4.4970 4.5612 4.5773 4.6677 4.6957 4.7371 4.7462 4.7735 4.8212 4.8451 4.8722 6.2995 6.3195 6.4999 6.5591 6.7245 6.7980 6.8384 6.8519 6.9018 6.9220 6.9329 7.0491 7.0682 7.1511 7.1990 7.2560 7.3015 7.3190 7.4432 7.4689 7.6330 7.6749 7.6963 7.7393 7.7858 7.8124 8.0578 8.0703 8.1010 8.1061 8.2235 8.2325 8.3352 8.3527 8.4197 8.4390 8.4880 8.4947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 25729 PWs) bands (ev): -62.7393 -62.7393 -62.7393 -62.7393 -35.6135 -35.6135 -35.6135 -35.6135 -26.9137 -26.9137 -26.9137 -26.9137 -26.9042 -26.9042 -26.9042 -26.9042 -26.1451 -26.1451 -26.1448 -26.1448 -25.9854 -25.9854 -25.9850 -25.9850 -25.8671 -25.8671 -25.8665 -25.8665 -25.6329 -25.6329 -25.6326 -25.6326 -25.6317 -25.6317 -25.6313 -25.6313 -25.4379 -25.4379 -25.4364 -25.4364 -25.4363 -25.4363 -25.4342 -25.4342 -9.9083 -9.9083 -9.9046 -9.9046 -9.7532 -9.7532 -9.7380 -9.7380 -9.7200 -9.7200 -9.7134 -9.7134 -9.6237 -9.6237 -9.6056 -9.6056 -9.5212 -9.5212 -9.5134 -9.5134 -9.5063 -9.5063 -9.4942 -9.4942 -9.4284 -9.4284 -9.4224 -9.4224 -9.3746 -9.3746 -9.3472 -9.3472 -9.3417 -9.3417 -9.3271 -9.3271 -9.3208 -9.3208 -9.3010 -9.3010 -9.2922 -9.2922 -9.2781 -9.2781 -9.1784 -9.1784 -9.1673 -9.1673 -9.1618 -9.1618 -9.1419 -9.1419 -9.1007 -9.1007 -9.0898 -9.0898 -9.0788 -9.0788 -9.0656 -9.0656 -9.0476 -9.0476 -9.0426 -9.0426 -9.0324 -9.0324 -9.0272 -9.0272 -8.8956 -8.8956 -8.8863 -8.8863 -8.8769 -8.8769 -8.8644 -8.8644 -8.8459 -8.8459 -8.8242 -8.8242 -8.8098 -8.8098 -8.7969 -8.7969 -4.4934 -4.4934 -4.3929 -4.3929 -3.9951 -3.9951 -3.9797 -3.9797 -3.9174 -3.9174 -3.8992 -3.8992 -3.8858 -3.8858 -3.8686 -3.8686 2.2392 2.2392 2.3432 2.3432 3.0475 3.0475 3.0648 3.0648 3.1017 3.1017 3.1478 3.1478 3.1686 3.1686 3.3594 3.3594 3.4428 3.4428 3.4737 3.4737 3.5226 3.5226 3.5647 3.5647 3.6464 3.6464 3.6880 3.6880 3.7813 3.7813 3.8370 3.8370 3.8626 3.8626 3.9601 3.9601 4.6059 4.6059 4.6612 4.6612 4.7090 4.7090 4.7227 4.7227 4.7947 4.7947 4.8586 4.8586 6.3349 6.3349 6.5333 6.5333 6.6488 6.6488 6.7350 6.7350 6.7840 6.7840 6.8393 6.8393 7.1538 7.1538 7.2668 7.2668 7.4068 7.4068 7.5205 7.5205 7.6121 7.6121 7.6620 7.6620 7.7408 7.7408 7.9684 7.9684 8.4009 8.4009 8.4135 8.4136 8.4450 8.4450 8.5074 8.5074 8.6401 8.6401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2721 ( 25708 PWs) bands (ev): -62.7393 -62.7393 -62.7393 -62.7393 -35.6135 -35.6135 -35.6135 -35.6135 -26.9137 -26.9137 -26.9137 -26.9137 -26.9042 -26.9042 -26.9042 -26.9042 -26.1450 -26.1450 -26.1449 -26.1449 -25.9853 -25.9853 -25.9851 -25.9851 -25.8670 -25.8670 -25.8667 -25.8667 -25.6329 -25.6329 -25.6328 -25.6328 -25.6315 -25.6315 -25.6313 -25.6313 -25.4379 -25.4379 -25.4375 -25.4374 -25.4351 -25.4350 -25.4343 -25.4343 -9.9089 -9.9081 -9.9056 -9.9032 -9.7533 -9.7485 -9.7422 -9.7373 -9.7248 -9.7188 -9.7160 -9.7095 -9.6217 -9.6134 -9.6102 -9.5989 -9.5393 -9.5327 -9.5138 -9.5088 -9.5041 -9.5032 -9.4944 -9.4931 -9.4359 -9.4337 -9.4151 -9.4100 -9.3750 -9.3584 -9.3550 -9.3508 -9.3448 -9.3394 -9.3333 -9.3262 -9.3171 -9.3163 -9.3058 -9.3014 -9.2908 -9.2889 -9.2760 -9.2720 -9.1887 -9.1886 -9.1729 -9.1709 -9.1582 -9.1514 -9.1434 -9.1373 -9.1054 -9.0953 -9.0884 -9.0847 -9.0844 -9.0749 -9.0743 -9.0678 -9.0475 -9.0459 -9.0427 -9.0399 -9.0349 -9.0296 -9.0280 -9.0280 -8.8941 -8.8932 -8.8857 -8.8857 -8.8793 -8.8761 -8.8688 -8.8686 -8.8443 -8.8356 -8.8343 -8.8237 -8.8118 -8.8028 -8.8016 -8.7968 -4.4624 -4.4615 -4.4108 -4.4101 -3.9992 -3.9939 -3.9884 -3.9852 -3.9219 -3.9151 -3.9081 -3.9055 -3.8825 -3.8822 -3.8702 -3.8692 2.2941 2.2946 2.3533 2.3534 3.0038 3.0060 3.0496 3.0664 3.1062 3.1127 3.1420 3.1707 3.2220 3.2285 3.2551 3.2875 3.4240 3.4314 3.4574 3.4687 3.5119 3.5306 3.5479 3.5524 3.6416 3.6462 3.7079 3.7183 3.7857 3.8236 3.8456 3.8632 3.9039 3.9233 3.9411 3.9952 4.5435 4.5630 4.5777 4.5858 4.6880 4.7051 4.7266 4.7391 4.7571 4.7614 4.7981 4.8036 6.3304 6.3511 6.4288 6.4883 6.6035 6.6104 6.6807 6.7039 6.8870 6.9055 6.9302 6.9505 7.2014 7.2483 7.3178 7.3414 7.3661 7.3934 7.4947 7.4955 7.6886 7.7360 7.7372 7.7661 7.9732 8.0289 8.1032 8.1199 8.2134 8.2201 8.2446 8.2461 8.4638 8.4762 8.5473 8.5597 8.5939 8.5999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3024-0.0000 ( 25729 PWs) bands (ev): -62.7393 -62.7393 -62.7393 -62.7393 -35.6135 -35.6135 -35.6135 -35.6135 -26.9138 -26.9138 -26.9137 -26.9137 -26.9042 -26.9042 -26.9042 -26.9042 -26.1451 -26.1451 -26.1448 -26.1448 -25.9854 -25.9854 -25.9850 -25.9850 -25.8671 -25.8671 -25.8666 -25.8666 -25.6331 -25.6331 -25.6324 -25.6324 -25.6316 -25.6316 -25.6314 -25.6314 -25.4379 -25.4379 -25.4364 -25.4364 -25.4363 -25.4363 -25.4341 -25.4341 -9.9079 -9.9066 -9.9039 -9.9032 -9.7536 -9.7471 -9.7372 -9.7371 -9.7224 -9.7216 -9.7164 -9.7158 -9.6237 -9.6233 -9.6056 -9.6052 -9.5201 -9.5179 -9.5159 -9.5113 -9.5069 -9.5028 -9.4992 -9.4947 -9.4276 -9.4267 -9.4214 -9.4197 -9.3742 -9.3710 -9.3483 -9.3480 -9.3398 -9.3347 -9.3326 -9.3304 -9.3272 -9.3187 -9.3055 -9.3012 -9.2967 -9.2957 -9.2825 -9.2775 -9.1833 -9.1765 -9.1668 -9.1616 -9.1571 -9.1535 -9.1390 -9.1368 -9.1021 -9.1008 -9.0955 -9.0922 -9.0819 -9.0778 -9.0698 -9.0689 -9.0477 -9.0436 -9.0413 -9.0396 -9.0347 -9.0339 -9.0284 -9.0283 -8.8956 -8.8953 -8.8881 -8.8879 -8.8769 -8.8763 -8.8653 -8.8645 -8.8459 -8.8449 -8.8256 -8.8254 -8.8094 -8.8093 -8.7970 -8.7966 -4.4572 -4.4566 -4.3931 -4.3929 -3.9974 -3.9946 -3.9891 -3.9816 -3.9211 -3.9175 -3.9123 -3.9050 -3.8907 -3.8907 -3.8814 -3.8803 2.2786 2.2802 2.3470 2.3477 2.9826 2.9870 3.0272 3.0367 3.0782 3.0892 3.1044 3.1114 3.1295 3.1457 3.1846 3.1877 3.4351 3.4636 3.4722 3.4900 3.5007 3.5051 3.5419 3.5476 3.7112 3.7158 3.7417 3.7848 3.8052 3.8251 3.8544 3.8772 3.9135 3.9408 3.9588 3.9603 4.6397 4.6427 4.6642 4.7034 4.7348 4.7646 4.7779 4.7836 4.8270 4.8421 4.8742 4.8865 6.2785 6.3005 6.4357 6.4997 6.6472 6.6832 6.7229 6.7247 6.8178 6.8282 6.8642 6.8811 7.1164 7.1478 7.2998 7.3044 7.3900 7.4142 7.4374 7.4739 7.5548 7.5576 7.7232 7.7258 7.9023 7.9044 8.0326 8.0329 8.2285 8.2341 8.3143 8.3171 8.4940 8.5200 8.5742 8.5752 8.6422 8.6483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3024 0.2721 ( 25714 PWs) bands (ev): -62.7393 -62.7393 -62.7393 -62.7393 -35.6135 -35.6135 -35.6135 -35.6135 -26.9137 -26.9137 -26.9137 -26.9137 -26.9042 -26.9042 -26.9042 -26.9042 -26.1450 -26.1450 -26.1449 -26.1449 -25.9853 -25.9853 -25.9851 -25.9851 -25.8670 -25.8670 -25.8667 -25.8667 -25.6330 -25.6330 -25.6327 -25.6327 -25.6314 -25.6314 -25.6313 -25.6313 -25.4379 -25.4379 -25.4375 -25.4374 -25.4351 -25.4350 -25.4343 -25.4343 -9.9081 -9.9071 -9.9042 -9.9020 -9.7512 -9.7455 -9.7400 -9.7362 -9.7278 -9.7193 -9.7178 -9.7134 -9.6217 -9.6136 -9.6112 -9.5987 -9.5374 -9.5293 -9.5141 -9.5101 -9.5051 -9.5009 -9.4956 -9.4930 -9.4367 -9.4307 -9.4150 -9.4082 -9.3744 -9.3625 -9.3539 -9.3500 -9.3455 -9.3427 -9.3319 -9.3263 -9.3199 -9.3172 -9.3051 -9.3009 -9.2969 -9.2904 -9.2807 -9.2734 -9.1884 -9.1787 -9.1720 -9.1671 -9.1566 -9.1524 -9.1387 -9.1339 -9.1023 -9.0963 -9.0928 -9.0893 -9.0836 -9.0786 -9.0743 -9.0701 -9.0499 -9.0466 -9.0441 -9.0409 -9.0349 -9.0305 -9.0262 -9.0249 -8.8952 -8.8944 -8.8877 -8.8874 -8.8789 -8.8752 -8.8690 -8.8675 -8.8448 -8.8351 -8.8347 -8.8232 -8.8128 -8.8032 -8.8013 -8.7965 -4.4344 -4.4335 -4.4015 -4.4009 -3.9963 -3.9932 -3.9882 -3.9820 -3.9277 -3.9249 -3.9172 -3.9114 -3.8945 -3.8917 -3.8842 -3.8819 2.3286 2.3301 2.3675 2.3684 2.9406 2.9553 3.0196 3.0365 3.0501 3.0748 3.0864 3.1042 3.1461 3.1605 3.1856 3.2111 3.4135 3.4251 3.4577 3.4810 3.5232 3.5382 3.5617 3.5711 3.7010 3.7156 3.7500 3.7647 3.8013 3.8315 3.8568 3.8650 3.9274 3.9363 3.9954 4.0296 4.5908 4.6025 4.6350 4.6466 4.7008 4.7110 4.7429 4.7730 4.7930 4.8234 4.8375 4.8449 6.3109 6.3371 6.4108 6.4776 6.6006 6.6450 6.6762 6.6910 6.8224 6.8730 6.9290 6.9578 7.1489 7.1876 7.2469 7.2823 7.3540 7.3930 7.4497 7.4843 7.6746 7.6935 7.8178 7.8357 7.9406 7.9807 8.1305 8.1852 8.2182 8.2531 8.3746 8.3911 8.4858 8.5155 8.5275 8.5379 8.6714 8.6860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.3626 ev ! total energy = -1268.52158349 Ry Harris-Foulkes estimate = -1268.52158349 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -484.24392424 Ry hartree contribution = 290.06298937 Ry xc contribution = -331.60096279 Ry ewald contribution = -742.73968582 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file K7TaAs4.save init_run : 14.61s CPU 10.97s WALL ( 1 calls) electrons : 407.22s CPU 308.27s WALL ( 1 calls) Called by init_run: wfcinit : 11.17s CPU 8.70s WALL ( 1 calls) potinit : 0.37s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 296.45s CPU 247.50s WALL ( 13 calls) sum_band : 93.86s CPU 50.45s WALL ( 13 calls) v_of_rho : 0.54s CPU 0.28s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.50s CPU 0.26s WALL ( 13 calls) newd : 16.65s CPU 10.06s WALL ( 13 calls) mix_rho : 0.48s CPU 0.25s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.02s CPU 1.04s WALL ( 216 calls) cegterg : 269.69s CPU 233.63s WALL ( 104 calls) Called by sum_band: sum_band:bec : 7.79s CPU 3.93s WALL ( 104 calls) addusdens : 10.66s CPU 7.25s WALL ( 13 calls) Called by *egterg: h_psi : 165.08s CPU 129.17s WALL ( 491 calls) s_psi : 25.39s CPU 25.19s WALL ( 491 calls) g_psi : 0.33s CPU 0.44s WALL ( 379 calls) cdiaghg : 42.61s CPU 43.47s WALL ( 475 calls) cegterg:over : 14.89s CPU 14.73s WALL ( 379 calls) cegterg:upda : 11.95s CPU 11.98s WALL ( 379 calls) cegterg:last : 5.47s CPU 5.45s WALL ( 104 calls) cdiaghg:chol : 2.70s CPU 2.95s WALL ( 475 calls) cdiaghg:inve : 2.09s CPU 2.20s WALL ( 475 calls) cdiaghg:para : 4.05s CPU 4.22s WALL ( 950 calls) Called by h_psi: h_psi:vloc : 120.65s CPU 85.13s WALL ( 491 calls) h_psi:vnl : 43.30s CPU 43.09s WALL ( 491 calls) add_vuspsi : 21.79s CPU 21.73s WALL ( 491 calls) General routines calbec : 45.70s CPU 33.62s WALL ( 595 calls) fft : 2.14s CPU 1.09s WALL ( 397 calls) ffts : 0.24s CPU 0.12s WALL ( 104 calls) fftw : 154.70s CPU 100.53s WALL ( 289160 calls) interpolate : 0.61s CPU 0.31s WALL ( 104 calls) Parallel routines fft_scatter : 47.05s CPU 35.91s WALL ( 289661 calls) PWSCF : 7m10.79s CPU 5m32.04s WALL This run was terminated on: 20:29:22 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=