Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:50 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 36 9 3185 2382 335 Max 44 37 10 3196 2410 344 Sum 3145 2593 711 229657 172843 24595 bravais-lattice index = 14 lattice parameter (alat) = 10.6637 a.u. unit-cell volume = 2331.9717 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.663724 celldm(2)= 1.069998 celldm(3)= 1.797271 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 1.069998 0.000000 ) a(3) = ( 0.000000 0.000000 1.797271 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.934581 -0.000000 ) b(3) = ( 0.000000 0.000000 0.556399 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 =( 0.5000000 ) ( 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 ) ( -0.8986355 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5349991 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8986355 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5349991 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 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 0.1854664), wk = 0.0555556 k( 3) = ( 0.0000000 0.3115270 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3115270 0.1854664), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1854664), wk = 0.1111111 k( 7) = ( 0.2500000 0.3115270 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3115270 0.1854664), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1854664), wk = 0.0555556 k( 11) = ( -0.5000000 0.3115270 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3115270 0.1854664), 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: 229657 G-vectors FFT dimensions: ( 64, 72, 120) Smooth grid: 172843 G-vectors FFT dimensions: ( 60, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 614, 134) NL pseudopotentials 1.80 Mb ( 307, 384) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 3192) G-vector shells 0.01 Mb ( 1618) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.02 Mb ( 614, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.57 Mb ( 384, 2, 134) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 111.94840, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 4.2 total cpu time spent up to now is 28.6 secs total energy = -891.26382381 Ry Harris-Foulkes estimate = -891.56820194 Ry estimated scf accuracy < 0.50893538 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-04, avg # of iterations = 4.6 total cpu time spent up to now is 41.4 secs total energy = -891.35651616 Ry Harris-Foulkes estimate = -891.48383727 Ry estimated scf accuracy < 0.23908082 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 3.0 total cpu time spent up to now is 52.7 secs total energy = -891.41428433 Ry Harris-Foulkes estimate = -891.41940172 Ry estimated scf accuracy < 0.01217046 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 5.3 total cpu time spent up to now is 65.6 secs total energy = -891.41700386 Ry Harris-Foulkes estimate = -891.41704251 Ry estimated scf accuracy < 0.00041570 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 3.9 total cpu time spent up to now is 76.9 secs total energy = -891.41708794 Ry Harris-Foulkes estimate = -891.41708585 Ry estimated scf accuracy < 0.00000797 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 4.0 total cpu time spent up to now is 92.1 secs total energy = -891.41709388 Ry Harris-Foulkes estimate = -891.41709374 Ry estimated scf accuracy < 0.00000131 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 103.2 secs total energy = -891.41709429 Ry Harris-Foulkes estimate = -891.41709434 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 2.3 total cpu time spent up to now is 113.6 secs total energy = -891.41709437 Ry Harris-Foulkes estimate = -891.41709437 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 124.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21587 PWs) bands (ev): -47.5575 -47.5575 -47.5574 -47.5574 -47.5562 -47.5562 -47.5562 -47.5562 -47.4947 -47.4947 -47.4947 -47.4947 -47.4938 -47.4938 -47.4938 -47.4938 -19.6163 -19.6163 -19.6161 -19.6161 -19.6088 -19.6088 -19.6085 -19.6085 -19.5528 -19.5528 -19.5496 -19.5496 -19.5451 -19.5451 -19.5405 -19.5405 -19.4454 -19.4454 -19.4447 -19.4447 -19.4370 -19.4370 -19.4368 -19.4368 -19.4289 -19.4289 -19.4277 -19.4277 -19.4224 -19.4224 -19.4210 -19.4210 -19.3781 -19.3781 -19.3768 -19.3768 -19.3689 -19.3689 -19.3678 -19.3678 -19.3574 -19.3574 -19.3570 -19.3570 -19.3551 -19.3551 -19.3537 -19.3537 -8.1981 -8.1981 -8.0863 -8.0863 -5.7139 -5.7139 -5.6225 -5.6225 -5.6089 -5.6089 -5.5652 -5.5652 -1.6274 -1.6274 -1.5163 -1.5163 -0.3411 -0.3411 -0.1912 -0.1912 0.4338 0.4338 0.9166 0.9166 1.0718 1.0718 1.2591 1.2591 1.3148 1.3148 1.7589 1.7589 2.5569 2.5569 2.8585 2.8585 3.4728 3.4728 3.5927 3.5927 3.7870 3.7870 3.9463 3.9463 4.0218 4.0218 4.6658 4.6658 5.5824 5.5824 6.0941 6.0941 6.3275 6.3275 6.3376 6.3376 6.7302 6.7302 6.9178 6.9178 6.9476 6.9476 7.7323 7.7323 8.2398 8.2398 8.7171 8.7171 9.1922 9.1945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1855 ( 21636 PWs) bands (ev): -47.5575 -47.5575 -47.5575 -47.5575 -47.5562 -47.5562 -47.5562 -47.5562 -47.4947 -47.4947 -47.4947 -47.4947 -47.4938 -47.4938 -47.4938 -47.4938 -19.6164 -19.6162 -19.6162 -19.6161 -19.6088 -19.6088 -19.6086 -19.6086 -19.5523 -19.5522 -19.5510 -19.5506 -19.5441 -19.5431 -19.5417 -19.5410 -19.4457 -19.4453 -19.4448 -19.4445 -19.4371 -19.4370 -19.4368 -19.4367 -19.4294 -19.4288 -19.4280 -19.4273 -19.4220 -19.4220 -19.4214 -19.4213 -19.3783 -19.3777 -19.3773 -19.3767 -19.3687 -19.3686 -19.3681 -19.3681 -19.3578 -19.3576 -19.3569 -19.3566 -19.3552 -19.3546 -19.3545 -19.3539 -8.1714 -8.1714 -8.1155 -8.1155 -5.6756 -5.6755 -5.6200 -5.6200 -5.6120 -5.6120 -5.6001 -5.6000 -1.6010 -1.6009 -1.5455 -1.5455 -0.3083 -0.3079 -0.2335 -0.2331 0.4919 0.4989 0.6893 0.7002 1.1298 1.1301 1.2198 1.2199 1.5488 1.5613 1.7351 1.7444 2.6155 2.6165 2.7620 2.7637 3.4971 3.5078 3.6336 3.6525 3.6820 3.6846 3.8390 3.8394 4.2045 4.2214 4.5035 4.5160 5.8463 5.8483 5.9704 5.9749 6.0733 6.0774 6.3281 6.3329 6.6065 6.6121 6.8605 6.8690 7.0915 7.0920 7.8255 7.8268 8.5343 8.5383 8.7354 8.7366 8.9530 8.9532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3115-0.0000 ( 21576 PWs) bands (ev): -47.5572 -47.5572 -47.5571 -47.5571 -47.5565 -47.5565 -47.5565 -47.5565 -47.4947 -47.4947 -47.4947 -47.4947 -47.4938 -47.4938 -47.4938 -47.4938 -19.6146 -19.6142 -19.6141 -19.6139 -19.6108 -19.6106 -19.6103 -19.6102 -19.5517 -19.5516 -19.5501 -19.5501 -19.5449 -19.5448 -19.5425 -19.5422 -19.4452 -19.4442 -19.4427 -19.4418 -19.4413 -19.4408 -19.4387 -19.4378 -19.4276 -19.4272 -19.4251 -19.4248 -19.4240 -19.4239 -19.4205 -19.4194 -19.3787 -19.3779 -19.3776 -19.3769 -19.3693 -19.3683 -19.3678 -19.3678 -19.3576 -19.3571 -19.3570 -19.3567 -19.3554 -19.3549 -19.3548 -19.3543 -8.1362 -8.1362 -8.0785 -8.0785 -5.6894 -5.6893 -5.6865 -5.6864 -5.6551 -5.6551 -5.5870 -5.5870 -1.6030 -1.6024 -1.5450 -1.5446 -0.3567 -0.3560 -0.2771 -0.2771 0.5476 0.5563 0.6942 0.6944 0.7040 0.7042 1.1465 1.1467 1.6917 1.7031 1.9042 1.9046 2.4986 2.4986 2.6334 2.6345 3.5368 3.5437 3.7566 3.7692 3.8280 3.8304 4.0402 4.0449 4.2401 4.2597 4.6022 4.6105 5.7937 5.8004 6.0431 6.0478 6.2769 6.2807 6.8447 6.8551 7.1383 7.1440 7.1595 7.1729 7.5929 7.5950 7.8455 7.8456 8.6212 8.6236 8.7473 8.7495 8.8740 8.8753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3115 0.1855 ( 21588 PWs) bands (ev): -47.5572 -47.5572 -47.5571 -47.5571 -47.5565 -47.5565 -47.5565 -47.5565 -47.4947 -47.4947 -47.4947 -47.4947 -47.4938 -47.4938 -47.4938 -47.4938 -19.6145 -19.6143 -19.6141 -19.6140 -19.6108 -19.6106 -19.6103 -19.6102 -19.5515 -19.5513 -19.5507 -19.5505 -19.5444 -19.5439 -19.5432 -19.5427 -19.4451 -19.4445 -19.4424 -19.4420 -19.4413 -19.4410 -19.4384 -19.4380 -19.4275 -19.4273 -19.4249 -19.4248 -19.4240 -19.4240 -19.4202 -19.4196 -19.3783 -19.3779 -19.3776 -19.3773 -19.3690 -19.3683 -19.3682 -19.3680 -19.3576 -19.3574 -19.3568 -19.3568 -19.3552 -19.3549 -19.3548 -19.3545 -8.1219 -8.1219 -8.0931 -8.0931 -5.7132 -5.7131 -5.7013 -5.7012 -5.6157 -5.6156 -5.5863 -5.5863 -1.5905 -1.5901 -1.5612 -1.5611 -0.3254 -0.3248 -0.2858 -0.2856 0.4773 0.4832 0.4914 0.4949 0.9961 0.9984 1.1772 1.1775 1.6949 1.7041 1.8256 1.8312 2.5359 2.5365 2.6099 2.6113 3.6176 3.6214 3.7451 3.7536 3.8284 3.8393 3.9351 3.9450 4.2981 4.3143 4.4431 4.4492 5.9807 5.9855 6.1703 6.1760 6.2264 6.2298 6.6253 6.6319 7.0911 7.0995 7.2564 7.2604 7.6240 7.6254 7.8161 7.8166 8.6197 8.6220 8.7115 8.7123 9.0687 9.0706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21572 PWs) bands (ev): -47.5574 -47.5574 -47.5574 -47.5574 -47.5562 -47.5562 -47.5562 -47.5562 -47.4946 -47.4946 -47.4945 -47.4945 -47.4939 -47.4939 -47.4939 -47.4939 -19.6165 -19.6164 -19.6160 -19.6160 -19.6086 -19.6086 -19.6084 -19.6081 -19.5521 -19.5518 -19.5492 -19.5491 -19.5466 -19.5464 -19.5427 -19.5422 -19.4470 -19.4470 -19.4454 -19.4451 -19.4368 -19.4364 -19.4355 -19.4351 -19.4288 -19.4283 -19.4257 -19.4254 -19.4234 -19.4227 -19.4224 -19.4215 -19.3783 -19.3772 -19.3770 -19.3743 -19.3719 -19.3702 -19.3694 -19.3689 -19.3574 -19.3569 -19.3560 -19.3554 -19.3552 -19.3549 -19.3541 -19.3529 -8.0063 -8.0056 -7.9036 -7.9029 -6.6287 -6.6268 -6.5898 -6.5880 -4.6343 -4.6339 -4.4776 -4.4771 -2.3646 -2.3601 -2.2154 -2.2104 0.2894 0.3002 0.3562 0.3635 0.3705 0.3782 0.9611 0.9754 1.0412 1.0474 1.2671 1.2798 1.6133 1.6169 1.7941 1.7964 2.4352 2.4394 2.8514 2.8684 3.0616 3.0668 3.1181 3.1189 3.3454 3.3493 3.9294 3.9413 3.9752 4.0015 4.3421 4.3543 6.3692 6.3696 6.4832 6.4841 6.6936 6.6938 6.9405 6.9407 7.0629 7.0749 7.3641 7.3717 7.4627 7.4673 8.0475 8.0512 8.1425 8.1454 8.1840 8.1896 8.2674 8.2674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1855 ( 21580 PWs) bands (ev): -47.5574 -47.5574 -47.5574 -47.5574 -47.5562 -47.5562 -47.5562 -47.5562 -47.4945 -47.4945 -47.4945 -47.4945 -47.4939 -47.4939 -47.4939 -47.4939 -19.6165 -19.6164 -19.6160 -19.6160 -19.6086 -19.6086 -19.6084 -19.6082 -19.5518 -19.5515 -19.5503 -19.5501 -19.5453 -19.5448 -19.5435 -19.5430 -19.4471 -19.4471 -19.4453 -19.4451 -19.4367 -19.4365 -19.4354 -19.4352 -19.4288 -19.4285 -19.4257 -19.4254 -19.4231 -19.4228 -19.4222 -19.4217 -19.3783 -19.3776 -19.3763 -19.3750 -19.3713 -19.3705 -19.3693 -19.3690 -19.3574 -19.3571 -19.3559 -19.3556 -19.3552 -19.3550 -19.3537 -19.3531 -7.9816 -7.9810 -7.9304 -7.9297 -6.6183 -6.6164 -6.5989 -6.5971 -4.5953 -4.5949 -4.5170 -4.5165 -2.3281 -2.3235 -2.2535 -2.2487 0.3400 0.3463 0.3589 0.3733 0.4131 0.4148 0.6483 0.6584 1.2414 1.2487 1.3143 1.3229 1.6432 1.6464 1.7309 1.7339 2.5040 2.5142 2.7397 2.7566 3.1443 3.1518 3.1745 3.1774 3.4527 3.4688 3.6975 3.7117 4.1131 4.1192 4.2307 4.2395 6.3422 6.3452 6.4202 6.4240 6.6574 6.6588 6.8761 6.8850 6.9597 6.9691 7.0417 7.0447 7.7249 7.7257 7.8701 7.8732 8.0746 8.0825 8.4123 8.4205 8.8451 8.8500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3115-0.0000 ( 21590 PWs) bands (ev): -47.5571 -47.5571 -47.5571 -47.5571 -47.5565 -47.5565 -47.5565 -47.5565 -47.4946 -47.4946 -47.4945 -47.4945 -47.4939 -47.4939 -47.4939 -47.4939 -19.6145 -19.6145 -19.6140 -19.6140 -19.6106 -19.6105 -19.6103 -19.6101 -19.5515 -19.5510 -19.5500 -19.5496 -19.5464 -19.5460 -19.5445 -19.5439 -19.4455 -19.4449 -19.4427 -19.4421 -19.4406 -19.4401 -19.4372 -19.4367 -19.4273 -19.4271 -19.4262 -19.4252 -19.4236 -19.4232 -19.4214 -19.4207 -19.3780 -19.3774 -19.3766 -19.3752 -19.3714 -19.3705 -19.3694 -19.3690 -19.3573 -19.3571 -19.3559 -19.3556 -19.3555 -19.3554 -19.3541 -19.3535 -7.9498 -7.9492 -7.8971 -7.8963 -6.6174 -6.6156 -6.5980 -6.5962 -4.6504 -4.6501 -4.5715 -4.5711 -2.3666 -2.3620 -2.3012 -2.2964 0.0271 0.0280 0.2868 0.2920 0.5550 0.5572 0.6991 0.7033 1.1620 1.1742 1.2959 1.3058 1.4904 1.4924 1.6795 1.6815 2.6672 2.6828 2.9689 2.9835 3.2266 3.2357 3.4251 3.4382 3.7723 3.7931 3.8376 3.8452 4.1170 4.1274 4.3624 4.3750 6.2837 6.2885 6.5779 6.5832 6.6835 6.6846 6.9726 6.9807 7.1052 7.1180 7.1934 7.2038 7.4734 7.4770 7.8417 7.8451 8.3693 8.3762 8.5466 8.5503 8.7688 8.7721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3115 0.1855 ( 21610 PWs) bands (ev): -47.5571 -47.5571 -47.5571 -47.5571 -47.5565 -47.5565 -47.5565 -47.5565 -47.4946 -47.4946 -47.4945 -47.4945 -47.4939 -47.4939 -47.4939 -47.4939 -19.6145 -19.6144 -19.6141 -19.6140 -19.6106 -19.6105 -19.6103 -19.6102 -19.5512 -19.5509 -19.5503 -19.5500 -19.5459 -19.5454 -19.5449 -19.5444 -19.4454 -19.4451 -19.4425 -19.4423 -19.4405 -19.4402 -19.4371 -19.4369 -19.4273 -19.4272 -19.4259 -19.4254 -19.4235 -19.4232 -19.4212 -19.4209 -19.3779 -19.3776 -19.3763 -19.3756 -19.3711 -19.3706 -19.3694 -19.3692 -19.3572 -19.3571 -19.3558 -19.3557 -19.3555 -19.3554 -19.3540 -19.3537 -7.9367 -7.9360 -7.9103 -7.9096 -6.6129 -6.6111 -6.6031 -6.6013 -4.6304 -4.6301 -4.5910 -4.5906 -2.3525 -2.3479 -2.3198 -2.3151 0.1363 0.1379 0.3678 0.3747 0.4007 0.4037 0.5806 0.5848 1.2136 1.2264 1.2904 1.3024 1.5734 1.5762 1.6713 1.6729 2.7276 2.7441 2.8788 2.8940 3.1754 3.1814 3.2874 3.2959 3.8727 3.8890 3.9080 3.9207 4.1589 4.1698 4.3055 4.3140 6.3824 6.3857 6.5592 6.5619 6.7336 6.7361 6.8604 6.8667 7.0675 7.0741 7.1960 7.2038 7.8243 7.8249 7.9782 7.9808 8.4207 8.4243 8.5092 8.5129 8.6441 8.6480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21608 PWs) bands (ev): -47.5574 -47.5574 -47.5574 -47.5574 -47.5562 -47.5562 -47.5562 -47.5562 -47.4943 -47.4943 -47.4943 -47.4943 -47.4942 -47.4942 -47.4942 -47.4942 -19.6163 -19.6163 -19.6163 -19.6163 -19.6084 -19.6084 -19.6081 -19.6081 -19.5497 -19.5497 -19.5497 -19.5497 -19.5467 -19.5467 -19.5462 -19.5462 -19.4472 -19.4472 -19.4471 -19.4471 -19.4355 -19.4355 -19.4350 -19.4350 -19.4262 -19.4262 -19.4258 -19.4258 -19.4231 -19.4231 -19.4231 -19.4231 -19.3764 -19.3764 -19.3742 -19.3742 -19.3741 -19.3741 -19.3709 -19.3709 -19.3564 -19.3564 -19.3556 -19.3556 -19.3544 -19.3544 -19.3533 -19.3533 -7.4562 -7.4562 -7.4549 -7.4549 -7.3813 -7.3813 -7.3799 -7.3799 -3.5200 -3.5200 -3.5182 -3.5182 -3.3274 -3.3274 -3.3255 -3.3255 0.5476 0.5476 0.5604 0.5604 1.0826 1.0826 1.0976 1.0976 1.2700 1.2700 1.2879 1.2879 1.3596 1.3596 1.3784 1.3784 2.3672 2.3672 2.3831 2.3831 3.1839 3.1839 3.1998 3.1998 3.6376 3.6376 3.6518 3.6518 3.8444 3.8444 3.8663 3.8663 6.7387 6.7387 6.7393 6.7393 7.2414 7.2414 7.2470 7.2470 7.3789 7.3789 7.3829 7.3829 7.7567 7.7567 7.7630 7.7630 8.2297 8.2297 8.2329 8.2329 8.6738 8.6759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1855 ( 21610 PWs) bands (ev): -47.5574 -47.5574 -47.5574 -47.5574 -47.5562 -47.5562 -47.5562 -47.5562 -47.4943 -47.4943 -47.4943 -47.4943 -47.4942 -47.4942 -47.4942 -47.4942 -19.6163 -19.6163 -19.6163 -19.6163 -19.6084 -19.6084 -19.6082 -19.6082 -19.5497 -19.5497 -19.5497 -19.5497 -19.5466 -19.5466 -19.5464 -19.5464 -19.4472 -19.4472 -19.4471 -19.4471 -19.4354 -19.4354 -19.4351 -19.4351 -19.4261 -19.4261 -19.4259 -19.4259 -19.4231 -19.4231 -19.4231 -19.4231 -19.3762 -19.3762 -19.3755 -19.3755 -19.3726 -19.3726 -19.3713 -19.3713 -19.3563 -19.3563 -19.3560 -19.3560 -19.3540 -19.3540 -19.3535 -19.3535 -7.4408 -7.4408 -7.4397 -7.4397 -7.3973 -7.3973 -7.3961 -7.3961 -3.4755 -3.4755 -3.4737 -3.4737 -3.3732 -3.3732 -3.3714 -3.3714 0.6466 0.6466 0.6596 0.6596 0.9034 0.9034 0.9172 0.9172 1.2928 1.2928 1.3102 1.3102 1.3434 1.3434 1.3613 1.3613 2.6471 2.6471 2.6637 2.6637 3.1227 3.1227 3.1387 3.1387 3.4854 3.4854 3.4902 3.4902 3.7917 3.7917 3.7986 3.7986 6.8445 6.8445 6.8472 6.8472 7.1452 7.1452 7.1487 7.1487 7.5859 7.5859 7.5941 7.5941 7.8556 7.8556 7.8614 7.8614 8.1044 8.1044 8.1113 8.1113 8.4766 8.4838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3115 0.0000 ( 21594 PWs) bands (ev): -47.5571 -47.5571 -47.5571 -47.5571 -47.5565 -47.5565 -47.5565 -47.5565 -47.4942 -47.4942 -47.4942 -47.4942 -47.4942 -47.4942 -47.4942 -47.4942 -19.6144 -19.6144 -19.6141 -19.6141 -19.6105 -19.6105 -19.6100 -19.6100 -19.5498 -19.5498 -19.5491 -19.5491 -19.5479 -19.5479 -19.5472 -19.5472 -19.4455 -19.4455 -19.4423 -19.4423 -19.4399 -19.4399 -19.4360 -19.4360 -19.4267 -19.4267 -19.4255 -19.4255 -19.4240 -19.4240 -19.4220 -19.4220 -19.3755 -19.3755 -19.3745 -19.3745 -19.3735 -19.3735 -19.3717 -19.3717 -19.3563 -19.3563 -19.3559 -19.3559 -19.3544 -19.3544 -19.3538 -19.3538 -7.4181 -7.4181 -7.4168 -7.4168 -7.3774 -7.3774 -7.3761 -7.3761 -3.5402 -3.5402 -3.5385 -3.5385 -3.4382 -3.4382 -3.4365 -3.4365 0.3954 0.3954 0.4048 0.4048 0.6861 0.6861 0.6982 0.6982 1.3740 1.3740 1.3871 1.3871 1.5727 1.5727 1.5834 1.5834 3.0253 3.0253 3.0397 3.0397 3.3969 3.3969 3.4086 3.4086 3.5958 3.5958 3.6105 3.6105 3.8127 3.8127 3.8340 3.8340 6.6451 6.6451 6.6482 6.6482 7.0950 7.0950 7.1006 7.1006 7.5041 7.5041 7.5099 7.5099 7.7612 7.7612 7.7674 7.7674 8.3032 8.3033 8.3072 8.3072 8.5847 8.5869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3115 0.1855 ( 21624 PWs) bands (ev): -47.5571 -47.5571 -47.5571 -47.5571 -47.5565 -47.5565 -47.5565 -47.5565 -47.4943 -47.4943 -47.4943 -47.4943 -47.4942 -47.4942 -47.4942 -47.4942 -19.6144 -19.6144 -19.6142 -19.6142 -19.6104 -19.6104 -19.6102 -19.6102 -19.5496 -19.5496 -19.5492 -19.5492 -19.5478 -19.5478 -19.5474 -19.5474 -19.4456 -19.4456 -19.4423 -19.4423 -19.4399 -19.4399 -19.4360 -19.4360 -19.4267 -19.4267 -19.4254 -19.4254 -19.4242 -19.4242 -19.4220 -19.4220 -19.3755 -19.3755 -19.3747 -19.3747 -19.3730 -19.3730 -19.3721 -19.3721 -19.3562 -19.3562 -19.3560 -19.3560 -19.3543 -19.3543 -19.3539 -19.3539 -7.4094 -7.4094 -7.4083 -7.4083 -7.3861 -7.3861 -7.3849 -7.3849 -3.5173 -3.5173 -3.5157 -3.5157 -3.4641 -3.4641 -3.4625 -3.4625 0.4974 0.4974 0.5081 0.5081 0.6609 0.6609 0.6741 0.6741 1.3406 1.3406 1.3562 1.3562 1.4635 1.4635 1.4772 1.4772 3.0856 3.0856 3.0998 3.0998 3.2897 3.2897 3.3031 3.3031 3.6675 3.6675 3.6808 3.6808 3.8796 3.8796 3.8971 3.8971 6.7534 6.7534 6.7584 6.7584 7.0659 7.0659 7.0705 7.0705 7.4827 7.4827 7.4891 7.4891 7.7032 7.7032 7.7054 7.7054 8.1510 8.1510 8.1558 8.1558 8.5019 8.5027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.2275 ev ! total energy = -891.41709438 Ry Harris-Foulkes estimate = -891.41709438 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -652.90713035 Ry hartree contribution = 358.57999143 Ry xc contribution = -153.59446697 Ry ewald contribution = -443.49548849 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaP.save init_run : 8.77s CPU 4.82s WALL ( 1 calls) electrons : 176.77s CPU 122.77s WALL ( 1 calls) Called by init_run: wfcinit : 7.40s CPU 4.03s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 138.94s CPU 98.47s WALL ( 10 calls) sum_band : 33.02s CPU 17.24s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.09s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.08s WALL ( 10 calls) newd : 4.70s CPU 2.56s WALL ( 10 calls) mix_rho : 0.18s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.29s WALL ( 252 calls) cegterg : 131.74s CPU 94.74s WALL ( 120 calls) Called by sum_band: sum_band:bec : 4.21s CPU 2.14s WALL ( 120 calls) addusdens : 1.14s CPU 0.77s WALL ( 10 calls) Called by *egterg: h_psi : 90.74s CPU 57.48s WALL ( 582 calls) s_psi : 13.66s CPU 10.50s WALL ( 582 calls) g_psi : 0.15s CPU 0.10s WALL ( 450 calls) cdiaghg : 18.77s CPU 17.86s WALL ( 558 calls) cegterg:over : 4.22s CPU 4.24s WALL ( 450 calls) cegterg:upda : 4.22s CPU 3.54s WALL ( 450 calls) cegterg:last : 1.28s CPU 1.26s WALL ( 120 calls) cdiaghg:chol : 0.85s CPU 0.84s WALL ( 558 calls) cdiaghg:inve : 0.68s CPU 0.63s WALL ( 558 calls) cdiaghg:para : 1.30s CPU 1.25s WALL ( 1116 calls) Called by h_psi: h_psi:vloc : 72.74s CPU 45.07s WALL ( 582 calls) h_psi:vnl : 17.78s CPU 12.24s WALL ( 582 calls) add_vuspsi : 9.15s CPU 6.35s WALL ( 582 calls) General routines calbec : 13.67s CPU 8.44s WALL ( 702 calls) fft : 0.58s CPU 0.30s WALL ( 304 calls) ffts : 0.12s CPU 0.06s WALL ( 80 calls) fftw : 89.62s CPU 53.34s WALL ( 202392 calls) interpolate : 0.24s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 48.68s CPU 31.54s WALL ( 202776 calls) PWSCF : 3m12.95s CPU 2m20.29s WALL This run was terminated on: 17:15:10 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=