Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:42 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 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 54 31 8 3374 1477 222 Max 56 32 9 3381 1504 231 Sum 1971 1139 323 121547 53689 8243 bravais-lattice index = 14 lattice parameter (alat) = 8.2222 a.u. unit-cell volume = 1233.3580 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 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)= 8.222198 celldm(2)= 1.125718 celldm(3)= 1.971041 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 1.125718 0.000000 ) a(3) = ( 0.000000 0.000000 1.971041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.888322 -0.000000 ) b(3) = ( 0.000000 0.000000 0.507346 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 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 ) ( -0.9855206 ) 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 ) ( -0.5628591 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9855206 ) 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 ) ( 0.5628591 ) ( 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1691154), wk = 0.0222222 k( 3) = ( 0.0000000 0.1776644 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1776644 0.1691154), wk = 0.0444444 k( 5) = ( 0.0000000 0.3553287 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3553287 0.1691154), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1691154), wk = 0.0444444 k( 9) = ( 0.1666667 0.1776644 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1776644 0.1691154), wk = 0.0888889 k( 11) = ( 0.1666667 0.3553287 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3553287 0.1691154), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1691154), wk = 0.0444444 k( 15) = ( 0.3333333 0.1776644 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1776644 0.1691154), wk = 0.0888889 k( 17) = ( 0.3333333 0.3553287 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3553287 0.1691154), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1691154), wk = 0.0222222 k( 21) = ( -0.5000000 0.1776644 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1776644 0.1691154), wk = 0.0444444 k( 23) = ( -0.5000000 0.3553287 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3553287 0.1691154), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 121547 G-vectors FFT dimensions: ( 48, 54, 96) Smooth grid: 53689 G-vectors FFT dimensions: ( 36, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 392, 86) NL pseudopotentials 0.74 Mb ( 196, 248) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.03 Mb ( 3375) G-vector shells 0.01 Mb ( 1715) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 392, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 0.95 Mb ( 7776, 8) Initial potential from superposition of free atoms starting charge 71.99912, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 12.1 secs total energy = -370.65928848 Ry Harris-Foulkes estimate = -374.04470908 Ry estimated scf accuracy < 4.42549511 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-03, avg # of iterations = 3.9 total cpu time spent up to now is 22.6 secs total energy = -371.52319334 Ry Harris-Foulkes estimate = -375.03504523 Ry estimated scf accuracy < 8.00451263 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-03, avg # of iterations = 1.5 total cpu time spent up to now is 28.9 secs total energy = -371.97007924 Ry Harris-Foulkes estimate = -372.30280791 Ry estimated scf accuracy < 0.99346846 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 4.0 total cpu time spent up to now is 39.6 secs total energy = -373.09813910 Ry Harris-Foulkes estimate = -373.27163671 Ry estimated scf accuracy < 0.73326442 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 45.6 secs total energy = -373.01258473 Ry Harris-Foulkes estimate = -373.11780565 Ry estimated scf accuracy < 0.34328303 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 3.0 total cpu time spent up to now is 53.4 secs total energy = -373.07949834 Ry Harris-Foulkes estimate = -373.08250320 Ry estimated scf accuracy < 0.01001363 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 5.8 total cpu time spent up to now is 65.3 secs total energy = -373.08426069 Ry Harris-Foulkes estimate = -373.08460764 Ry estimated scf accuracy < 0.00250551 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 2.0 total cpu time spent up to now is 71.2 secs total energy = -373.08402393 Ry Harris-Foulkes estimate = -373.08433349 Ry estimated scf accuracy < 0.00158146 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 2.0 total cpu time spent up to now is 78.0 secs total energy = -373.08406785 Ry Harris-Foulkes estimate = -373.08415637 Ry estimated scf accuracy < 0.00045272 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 1.3 total cpu time spent up to now is 84.1 secs total energy = -373.08399836 Ry Harris-Foulkes estimate = -373.08408763 Ry estimated scf accuracy < 0.00023425 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 5.6 total cpu time spent up to now is 94.3 secs total energy = -373.08406145 Ry Harris-Foulkes estimate = -373.08406173 Ry estimated scf accuracy < 0.00000065 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 105.1 secs total energy = -373.08406221 Ry Harris-Foulkes estimate = -373.08406271 Ry estimated scf accuracy < 0.00000114 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-10, avg # of iterations = 4.1 total cpu time spent up to now is 114.3 secs total energy = -373.08406241 Ry Harris-Foulkes estimate = -373.08406249 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 120.2 secs total energy = -373.08406244 Ry Harris-Foulkes estimate = -373.08406244 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 4.0 total cpu time spent up to now is 130.9 secs total energy = -373.08406245 Ry Harris-Foulkes estimate = -373.08406247 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 1.0 total cpu time spent up to now is 136.7 secs total energy = -373.08406244 Ry Harris-Foulkes estimate = -373.08406245 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 145.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6711 PWs) bands (ev): -14.5263 -14.5263 -13.9818 -13.9818 -13.0916 -13.0916 -11.9593 -11.9593 -11.9043 -11.9043 -11.6645 -11.6645 -11.5413 -11.5413 -11.4786 -11.4786 -6.1121 -6.1121 -4.3576 -4.3576 -4.1668 -4.1668 -1.1433 -1.1433 -0.9972 -0.9972 -0.7708 -0.7708 -0.5207 -0.5207 -0.0649 -0.0649 0.8360 0.8360 1.1889 1.1889 1.4289 1.4289 1.6988 1.6988 2.2181 2.2181 2.3614 2.3614 2.7385 2.7385 2.8104 2.8104 2.8336 2.8336 3.3007 3.3007 3.5932 3.5932 3.6711 3.6711 4.0335 4.0335 4.2149 4.2149 4.2804 4.2804 4.3562 4.3562 4.5048 4.5048 4.5312 4.5312 5.1315 5.1315 5.5519 5.5519 9.3699 9.3699 9.7274 9.7274 9.8704 9.8704 10.0178 10.0178 10.5633 10.5633 10.9594 10.9594 11.2288 11.2288 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 0.0000 0.0000 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 0.1691 ( 6710 PWs) bands (ev): -14.4323 -14.4300 -14.1821 -14.1783 -12.7962 -12.7902 -12.2834 -12.2794 -11.8593 -11.8557 -11.7573 -11.7487 -11.4356 -11.4298 -11.4228 -11.4147 -5.8912 -5.8824 -5.2482 -5.2354 -3.0986 -3.0794 -1.9233 -1.8900 -0.9910 -0.9240 -0.7277 -0.6696 -0.3583 -0.1767 -0.0498 0.1038 0.7197 0.7853 1.0305 1.1551 1.4340 1.4695 1.7132 1.8382 1.8409 1.8596 2.2372 2.2387 2.8577 2.8945 2.9667 2.9837 3.0867 3.1406 3.2930 3.3331 3.6210 3.6246 3.6608 3.6785 3.7817 3.7974 3.9850 3.9910 4.1456 4.1481 4.3470 4.3483 4.7506 4.7518 4.9392 4.9395 5.1924 5.2047 5.4716 5.4893 9.0186 9.0598 9.1838 9.2218 10.0295 10.0868 10.1674 10.2222 10.5884 10.6664 10.7521 10.8368 11.5279 11.6750 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 0.0000 0.0000 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 0.1777-0.0000 ( 6704 PWs) bands (ev): -14.4559 -14.4559 -14.0074 -14.0066 -13.0006 -12.9942 -11.9856 -11.9693 -11.9612 -11.9501 -11.9196 -11.8937 -11.4746 -11.4616 -11.4569 -11.4350 -5.9771 -5.9770 -4.6279 -4.6155 -3.9223 -3.9131 -1.4872 -1.4845 -1.1409 -1.0425 -0.8814 -0.7962 -0.0377 -0.0376 -0.0352 0.0176 0.3602 0.4407 0.8352 0.8486 1.6051 1.6325 1.9013 1.9398 2.1072 2.1360 2.4891 2.5677 2.6203 2.6288 3.0232 3.0265 3.1461 3.1466 3.1660 3.1709 3.6757 3.6799 3.9013 3.9192 4.0498 4.0528 4.0998 4.1167 4.3001 4.3152 4.4154 4.4160 4.4943 4.4966 4.5167 4.5266 5.1576 5.1591 5.4574 5.4592 9.0551 9.3919 9.5756 9.6977 9.7556 9.8466 9.8852 9.9934 10.6119 10.7161 11.2522 11.2742 11.3180 11.5048 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 0.0000 0.0000 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 0.1777 0.1691 ( 6701 PWs) bands (ev): -14.3731 -14.3710 -14.1610 -14.1578 -12.7706 -12.7620 -12.3435 -12.3352 -11.8877 -11.8694 -11.8064 -11.7892 -11.4912 -11.4819 -11.4188 -11.4107 -5.7803 -5.7715 -5.2198 -5.2079 -3.1706 -3.1473 -2.1478 -2.1156 -1.0106 -0.9244 -0.7113 -0.6715 -0.2562 -0.2320 -0.0628 -0.0130 0.7182 0.8161 1.1124 1.1410 1.3914 1.4326 1.7290 1.7687 1.9410 1.9554 2.2343 2.2449 2.8538 2.9190 3.1019 3.1465 3.1913 3.2007 3.2763 3.2926 3.6576 3.6599 3.8108 3.8326 3.9289 3.9364 4.0719 4.0803 4.1698 4.1795 4.3503 4.3559 4.6474 4.6517 4.8158 4.8207 5.1789 5.1968 5.4041 5.4211 9.0472 9.1733 9.3452 9.4230 9.9226 10.0125 10.2680 10.3274 10.4690 10.6509 10.7305 10.8709 11.5055 11.6858 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 0.0000 0.0000 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 0.3553-0.0000 ( 6694 PWs) bands (ev): -14.2831 -14.2826 -14.1063 -14.1053 -12.7391 -12.7272 -12.3591 -12.3437 -12.0106 -11.9930 -11.9831 -11.9653 -11.4539 -11.4362 -11.4335 -11.4134 -5.6308 -5.6240 -5.1499 -5.1358 -3.2524 -3.2335 -2.3419 -2.3213 -1.0933 -0.9846 -0.9510 -0.8526 -0.1757 -0.1743 -0.1310 -0.1056 0.7556 0.8157 0.8560 0.9023 1.4948 1.5745 1.6016 1.6767 2.4340 2.4593 2.5093 2.5787 2.5987 2.6350 2.9013 2.9174 3.5072 3.5205 3.5586 3.5763 3.7824 3.7844 3.9187 3.9293 4.1218 4.1231 4.1388 4.1468 4.1939 4.1962 4.4150 4.4334 4.6071 4.6086 4.6786 4.6886 5.1173 5.1206 5.2277 5.2327 8.9932 9.1903 9.4335 9.4837 9.6868 9.7366 10.2809 10.5710 10.7287 10.7306 10.8466 11.0131 11.5031 11.7155 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 0.0000 0.0000 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 0.3553 0.1691 ( 6679 PWs) bands (ev): -14.2417 -14.2407 -14.1535 -14.1522 -12.6799 -12.6716 -12.5071 -12.5041 -11.9181 -11.8962 -11.8805 -11.8766 -11.4997 -11.4975 -11.4640 -11.4539 -5.5222 -5.5152 -5.2814 -5.2746 -3.0863 -3.0670 -2.6558 -2.6416 -0.9177 -0.8237 -0.7816 -0.7359 -0.1789 -0.1248 0.0099 0.0320 0.5101 0.5295 0.8619 0.9000 1.5037 1.5473 1.6565 1.6935 2.2089 2.2777 2.3124 2.3507 2.7958 2.8222 2.9323 2.9557 3.5569 3.5716 3.6620 3.6726 3.8020 3.8109 3.8780 3.8864 4.0661 4.0698 4.1489 4.1559 4.4002 4.4070 4.4560 4.4664 4.5148 4.5219 4.6314 4.6405 5.0477 5.0589 5.1610 5.1779 9.1436 9.2707 9.3937 9.4454 9.9546 10.1072 10.3641 10.4636 10.5820 10.7022 11.0563 11.1075 11.3740 11.4448 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 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 6720 PWs) bands (ev): -14.4125 -14.4111 -13.8541 -13.8537 -13.1215 -13.1150 -11.9856 -11.9777 -11.9712 -11.9576 -11.7973 -11.7927 -11.6645 -11.6486 -11.4679 -11.4668 -6.0779 -6.0769 -4.3668 -4.3581 -4.3466 -4.3380 -1.7940 -1.7887 -1.0975 -0.9684 -0.4897 -0.4776 -0.2936 -0.2701 0.0117 0.1298 0.8716 0.9552 1.2335 1.3830 1.5644 1.5892 1.7423 1.7994 2.0480 2.0877 2.3733 2.3962 2.5500 2.5797 2.7665 2.7729 3.2573 3.2963 3.3482 3.3678 3.4184 3.4618 3.8407 3.8534 4.0874 4.0948 4.1072 4.1097 4.3061 4.3088 4.3542 4.3958 4.5030 4.5122 4.6675 4.6692 5.0875 5.0937 5.5754 5.5787 9.1144 9.3376 9.4142 9.4981 9.7890 10.0888 10.1318 10.2483 10.5673 10.6840 10.7994 10.8642 11.0492 11.1074 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 0.0000 0.0000 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 = 0.1667-0.0000 0.1691 ( 6709 PWs) bands (ev): -14.3188 -14.3161 -14.0667 -14.0627 -12.8229 -12.8121 -12.3327 -12.3176 -11.9260 -11.9081 -11.8024 -11.7796 -11.5689 -11.5576 -11.4555 -11.4528 -5.8681 -5.8600 -5.2634 -5.2511 -3.2992 -3.2801 -2.2888 -2.2737 -1.0093 -0.9235 -0.6638 -0.6139 -0.0761 0.0378 0.2933 0.3498 0.6935 0.7708 0.8965 1.0211 1.5073 1.5855 1.7278 1.8208 1.9949 2.0363 2.2717 2.2774 2.8244 2.8650 2.8893 2.8963 3.3378 3.3601 3.4586 3.4746 3.5772 3.5897 3.7021 3.7096 3.8206 3.8270 3.9146 3.9195 4.2364 4.2403 4.4154 4.4163 4.7171 4.7379 4.9272 4.9423 5.1934 5.2048 5.4748 5.4807 8.9559 9.0178 9.2744 9.3436 9.6743 9.7331 10.0083 10.1390 10.6050 10.7534 10.9216 10.9630 11.5416 11.6137 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 0.0000 0.0000 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 = 0.1667 0.1777-0.0000 ( 6702 PWs) bands (ev): -14.3417 -14.3404 -13.8818 -13.8808 -13.0292 -13.0208 -12.0322 -12.0215 -12.0044 -11.9865 -11.9710 -11.9570 -11.6123 -11.5977 -11.4748 -11.4661 -5.9521 -5.9514 -4.6519 -4.6266 -4.1061 -4.0998 -2.0786 -2.0599 -1.0589 -0.9379 -0.5978 -0.4774 -0.1770 -0.0899 0.2832 0.3566 0.4642 0.4844 0.9342 1.0332 1.5403 1.6093 1.8123 1.8862 2.0914 2.1383 2.6033 2.6376 2.7963 2.8154 2.9495 2.9821 3.1752 3.1848 3.3274 3.3476 3.5581 3.5743 4.0282 4.0341 4.0607 4.0931 4.1321 4.1478 4.3146 4.3284 4.3990 4.4050 4.5556 4.5675 4.6148 4.6296 5.1349 5.1428 5.4805 5.4934 8.8938 9.1501 9.2861 9.4388 9.6999 9.8023 9.9778 10.1526 10.4877 10.7804 11.1169 11.2631 11.4139 11.5215 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 0.0000 0.0000 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 = 0.1667 0.1777 0.1691 ( 6705 PWs) bands (ev): -14.2587 -14.2563 -14.0439 -14.0405 -12.7990 -12.7878 -12.3880 -12.3751 -11.9370 -11.9152 -11.8262 -11.8077 -11.6115 -11.6025 -11.4901 -11.4824 -5.7611 -5.7527 -5.2264 -5.2133 -3.4065 -3.3885 -2.5346 -2.5110 -0.9324 -0.8328 -0.5497 -0.4582 -0.2291 -0.1108 0.1700 0.2880 0.6675 0.7839 1.2032 1.2323 1.2642 1.3036 1.6553 1.6944 2.0642 2.1121 2.2978 2.3147 2.9344 2.9613 3.1555 3.1913 3.2732 3.3014 3.4376 3.4663 3.7008 3.7112 3.8086 3.8301 3.9185 3.9348 4.0725 4.0935 4.2418 4.2491 4.4159 4.4195 4.6327 4.6412 4.8294 4.8415 5.1778 5.1950 5.4087 5.4271 8.9264 9.0670 9.2034 9.3494 9.6826 9.8116 10.0666 10.2328 10.4450 10.5616 11.0860 11.1412 11.4949 11.6510 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 0.0000 0.0000 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 = 0.1667 0.3553-0.0000 ( 6714 PWs) bands (ev): -14.1666 -14.1658 -13.9855 -13.9845 -12.7711 -12.7591 -12.4029 -12.3883 -12.0325 -12.0269 -12.0027 -11.9976 -11.5633 -11.5487 -11.5115 -11.4988 -5.6252 -5.6164 -5.1611 -5.1418 -3.5156 -3.5059 -2.7476 -2.7375 -0.9601 -0.8207 -0.7425 -0.6015 -0.1174 -0.0295 -0.0075 0.0601 0.6404 0.7768 0.9845 1.0169 1.3625 1.4164 1.6751 1.7609 2.3151 2.3667 2.5839 2.6380 2.9080 2.9387 2.9963 3.0340 3.4690 3.4787 3.5206 3.5316 3.8747 3.8923 3.9819 3.9989 4.1519 4.1672 4.2004 4.2126 4.2940 4.3100 4.5081 4.5184 4.5932 4.6082 4.7041 4.7139 5.1099 5.1172 5.2563 5.2682 8.7967 8.9564 9.2553 9.2854 9.3974 9.5867 10.0196 10.3867 10.6700 10.7301 11.0189 11.1807 11.6395 11.7398 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 0.0000 0.0000 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 = 0.1667 0.3553 0.1691 ( 6705 PWs) bands (ev): -14.1246 -14.1234 -14.0343 -14.0329 -12.7128 -12.7035 -12.5457 -12.5394 -11.9423 -11.9206 -11.8912 -11.8851 -11.6223 -11.6126 -11.5661 -11.5545 -5.5093 -5.5002 -5.2738 -5.2620 -3.3922 -3.3813 -3.0225 -3.0071 -0.7356 -0.6062 -0.5008 -0.4095 -0.1721 -0.1016 -0.0031 0.0710 0.5224 0.6171 0.8157 0.8845 1.4771 1.5611 1.7196 1.7769 2.1774 2.2428 2.3052 2.3463 3.0189 3.0365 3.1079 3.1265 3.5602 3.5834 3.7010 3.7170 3.8187 3.8417 3.9766 3.9950 4.1233 4.1294 4.1830 4.1944 4.3946 4.4017 4.4948 4.5000 4.5484 4.5655 4.6594 4.6692 5.0587 5.0725 5.1664 5.1795 8.9352 9.0474 9.1676 9.2697 9.8197 9.9965 10.1617 10.4221 10.4701 10.6303 10.8604 11.0545 11.4564 11.5348 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 0.0000 0.0000 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 ( 6716 PWs) bands (ev): -14.0948 -14.0910 -13.4879 -13.4872 -13.2851 -13.2744 -12.3216 -12.3204 -12.1047 -12.0753 -12.0456 -12.0163 -11.6383 -11.6166 -11.5250 -11.5151 -5.8775 -5.8755 -4.8527 -4.8451 -4.1884 -4.1794 -2.8569 -2.8511 -1.0242 -0.8594 -0.4325 -0.2605 0.1200 0.2450 0.3122 0.3484 1.0903 1.1605 1.5075 1.5225 1.7339 1.7696 1.8867 1.9333 2.0786 2.1246 2.1305 2.1546 2.8448 2.8557 2.8893 2.8913 2.9887 2.9889 3.5967 3.5998 3.6301 3.6432 3.8669 3.8716 3.9736 3.9763 3.9796 3.9964 4.2193 4.2340 4.4042 4.4144 4.7720 4.7877 4.9949 5.0121 5.0177 5.0303 5.5156 5.5256 8.8536 9.0432 9.0983 9.3004 9.8011 10.0176 10.2734 10.4636 10.4904 10.5206 11.0372 11.0424 11.0690 11.1409 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 0.0000 0.0000 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 0.1691 ( 6702 PWs) bands (ev): -14.0076 -14.0038 -13.7642 -13.7598 -12.9673 -12.9538 -12.5833 -12.5692 -12.0277 -11.9986 -11.9039 -11.8965 -11.6754 -11.6750 -11.5653 -11.5540 -5.7144 -5.7085 -5.2725 -5.2640 -3.7029 -3.6918 -3.1083 -3.1002 -0.8350 -0.7347 -0.3344 -0.3002 -0.1093 0.0241 0.4989 0.5875 0.9280 0.9849 1.1577 1.2083 1.7433 1.7524 1.7948 1.8461 2.1470 2.1889 2.4474 2.5063 2.6524 2.6663 2.8857 2.9092 3.2214 3.2477 3.4082 3.4228 3.7385 3.7542 3.8671 3.8906 3.9425 3.9670 4.0978 4.1145 4.2598 4.2652 4.4566 4.4607 4.7886 4.8111 4.9395 4.9538 5.1843 5.1946 5.3796 5.3908 8.9387 9.0379 9.2208 9.3051 9.3538 9.5736 9.6931 9.8503 10.7428 10.9584 11.0385 11.2131 11.6087 11.7085 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 0.0000 0.0000 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 0.1777-0.0000 ( 6721 PWs) bands (ev): -14.0225 -14.0191 -13.5268 -13.5241 -13.1921 -13.1824 -12.4026 -12.3985 -12.1040 -12.0788 -12.0536 -12.0295 -11.6800 -11.6586 -11.5647 -11.5565 -5.7732 -5.7722 -4.8292 -4.8011 -4.2997 -4.2878 -3.0689 -3.0559 -0.9248 -0.7980 -0.4726 -0.3306 0.2357 0.3366 0.4593 0.4829 0.6940 0.7521 1.2886 1.2927 1.6155 1.6711 2.0207 2.0620 2.1409 2.1702 2.4402 2.4894 2.8161 2.8312 3.0033 3.0216 3.1528 3.1651 3.5063 3.5143 3.6593 3.6722 3.9301 3.9387 4.0778 4.0840 4.1484 4.1721 4.3170 4.3368 4.4486 4.4499 4.7508 4.7629 4.8602 4.8751 5.2102 5.2173 5.4958 5.5116 8.4872 8.6137 9.0710 9.2370 9.7381 9.8032 10.2164 10.3424 10.5033 10.7578 10.9393 11.0332 11.6502 11.6862 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 0.0000 0.0000 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 0.1777 0.1691 ( 6707 PWs) bands (ev): -13.9437 -13.9401 -13.7294 -13.7254 -12.9565 -12.9443 -12.6238 -12.6121 -12.0236 -11.9972 -11.9043 -11.9022 -11.7390 -11.7315 -11.6198 -11.6099 -5.6107 -5.6036 -5.1939 -5.1808 -3.8873 -3.8804 -3.3393 -3.3267 -0.7175 -0.6285 -0.2624 -0.2169 -0.0565 0.0292 0.4085 0.5301 0.8893 0.9679 1.1577 1.2227 1.5025 1.5527 1.7361 1.7595 2.1840 2.1905 2.3539 2.3672 2.8643 2.8962 3.1421 3.1793 3.4021 3.4084 3.5539 3.5780 3.7825 3.7973 3.8649 3.8765 4.0020 4.0188 4.2303 4.2367 4.3111 4.3245 4.4577 4.4632 4.7322 4.7425 4.8845 4.9010 5.1621 5.1858 5.3714 5.3969 8.6876 8.7956 9.0617 9.2453 9.5259 9.6808 9.8935 10.0538 10.5990 10.6887 11.1144 11.1601 11.6680 11.7360 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 0.0000 0.0000 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 0.3553-0.0000 ( 6720 PWs) bands (ev): -13.8413 -13.8392 -13.6467 -13.6454 -12.9516 -12.9424 -12.6450 -12.6367 -12.0965 -12.0821 -12.0719 -12.0608 -11.7022 -11.6879 -11.6491 -11.6419 -5.4974 -5.4886 -5.1104 -5.0864 -4.0649 -4.0493 -3.5507 -3.5362 -0.7928 -0.7292 -0.6083 -0.5421 0.3645 0.4694 0.5094 0.6094 0.6363 0.7963 0.9188 0.9974 1.5201 1.5676 1.9186 1.9906 2.2675 2.2977 2.3339 2.3566 3.0460 3.0823 3.1509 3.1976 3.4402 3.4487 3.5023 3.5132 4.0330 4.0346 4.0741 4.0775 4.1819 4.1860 4.2734 4.2873 4.4687 4.4859 4.5594 4.5672 4.7811 4.7931 4.8903 4.8952 5.1252 5.1512 5.2664 5.2813 8.4524 8.5707 9.0373 9.1097 9.2024 9.3780 9.8681 10.1680 10.8243 10.9390 11.1110 11.2575 11.7132 11.8291 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 0.0000 0.0000 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 0.3553 0.1691 ( 6733 PWs) bands (ev): -13.7977 -13.7956 -13.7011 -13.6992 -12.8966 -12.8882 -12.7524 -12.7448 -12.0002 -11.9825 -11.9454 -11.9326 -11.7943 -11.7782 -11.7269 -11.7184 -5.3583 -5.3479 -5.1423 -5.1253 -4.0585 -4.0472 -3.7857 -3.7711 -0.5222 -0.4678 -0.3201 -0.2429 0.0618 0.1677 0.2884 0.3726 0.7593 0.8562 0.8898 0.9629 1.6087 1.6933 1.9479 1.9767 2.1368 2.1747 2.2251 2.3048 3.0574 3.0730 3.1836 3.2045 3.6160 3.6359 3.7184 3.7335 3.8886 3.9045 3.9905 4.0136 4.2360 4.2441 4.3334 4.3398 4.4351 4.4422 4.5244 4.5340 4.7581 4.7735 4.8301 4.8489 5.0754 5.1003 5.1707 5.1915 8.6353 8.7536 8.9181 9.0557 9.6019 9.7299 10.0006 10.2075 10.5986 10.6847 10.8726 11.1068 11.5006 11.6495 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 0.0000 0.0000 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 ( 6706 PWs) bands (ev): -13.6604 -13.6604 -13.6529 -13.6529 -12.9395 -12.9395 -12.9395 -12.9395 -12.1172 -12.1172 -12.0847 -12.0847 -11.5866 -11.5866 -11.5681 -11.5681 -5.4354 -5.4354 -5.4311 -5.4311 -3.6961 -3.6961 -3.6890 -3.6890 -0.7538 -0.7538 -0.5758 -0.5758 0.3633 0.3633 0.5828 0.5828 1.2486 1.2486 1.2731 1.2731 1.8264 1.8264 1.9462 1.9462 2.4306 2.4306 2.4391 2.4391 2.7982 2.7982 2.8030 2.8030 3.4768 3.4768 3.4991 3.4991 3.6433 3.6433 3.6512 3.6512 4.0231 4.0231 4.0331 4.0331 4.1216 4.1216 4.1245 4.1245 4.9156 4.9156 4.9166 4.9166 5.3203 5.3203 5.3359 5.3359 8.9852 8.9852 9.1289 9.1289 10.0724 10.0724 10.2397 10.2397 10.6263 10.6263 10.6513 10.6513 11.6817 11.6825 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 0.0000 0.0000 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 0.1691 ( 6694 PWs) bands (ev): -13.6447 -13.6447 -13.6407 -13.6407 -12.9910 -12.9910 -12.9892 -12.9892 -12.0046 -12.0046 -11.9825 -11.9825 -11.6577 -11.6577 -11.6422 -11.6422 -5.4259 -5.4259 -5.4234 -5.4234 -3.7111 -3.7111 -3.7063 -3.7063 -0.5217 -0.5217 -0.3395 -0.3395 0.0261 0.0261 0.2202 0.2202 1.2869 1.2869 1.3515 1.3515 1.7875 1.7875 1.8766 1.8766 2.5025 2.5025 2.5306 2.5306 2.7630 2.7630 2.7732 2.7732 3.3696 3.3696 3.3887 3.3887 3.7240 3.7240 3.7280 3.7280 4.0941 4.0941 4.0992 4.0992 4.3425 4.3425 4.3613 4.3613 4.8783 4.8783 4.8891 4.8891 5.2189 5.2189 5.2302 5.2302 9.0595 9.0595 9.2249 9.2249 9.4908 9.4908 9.6922 9.6922 11.0171 11.0171 11.1339 11.1339 11.7179 11.7180 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 0.0000 0.0000 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 0.1777 0.0000 ( 6730 PWs) bands (ev): -13.5867 -13.5867 -13.5792 -13.5792 -12.9807 -12.9807 -12.9783 -12.9783 -12.1158 -12.1158 -12.0879 -12.0879 -11.6382 -11.6382 -11.6225 -11.6225 -5.3561 -5.3561 -5.3480 -5.3480 -3.8751 -3.8751 -3.8625 -3.8625 -0.6906 -0.6906 -0.5595 -0.5595 0.4175 0.4175 0.6114 0.6114 0.9569 0.9569 1.0493 1.0493 2.1040 2.1040 2.2177 2.2177 2.3183 2.3183 2.3648 2.3648 2.8726 2.8726 2.8967 2.8967 3.4382 3.4382 3.4544 3.4544 3.7261 3.7261 3.7405 3.7405 4.0686 4.0686 4.0772 4.0772 4.2961 4.2961 4.3094 4.3094 4.8554 4.8554 4.8671 4.8671 5.4093 5.4093 5.4301 5.4301 8.6896 8.6896 8.8965 8.8965 10.1057 10.1057 10.2835 10.2835 10.5897 10.5897 10.7783 10.7783 11.7922 11.7922 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 0.0000 0.0000 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 0.1777 0.1691 ( 6714 PWs) bands (ev): -13.5704 -13.5704 -13.5658 -13.5658 -13.0267 -13.0267 -13.0239 -13.0239 -12.0062 -12.0062 -11.9857 -11.9857 -11.7159 -11.7159 -11.7005 -11.7005 -5.3137 -5.3137 -5.3062 -5.3062 -3.9463 -3.9463 -3.9388 -3.9388 -0.4427 -0.4427 -0.3111 -0.3111 0.1430 0.1430 0.2923 0.2923 1.1356 1.1356 1.2010 1.2010 1.6621 1.6621 1.7459 1.7459 2.6225 2.6225 2.6740 2.6740 2.8658 2.8658 2.8908 2.8908 3.5025 3.5025 3.5239 3.5239 3.7534 3.7534 3.7628 3.7628 4.1581 4.1581 4.1628 4.1628 4.3834 4.3834 4.3957 4.3957 4.8169 4.8169 4.8328 4.8328 5.2488 5.2488 5.2785 5.2785 8.8992 8.8992 9.0962 9.0962 9.6641 9.6641 9.8012 9.8012 10.8564 10.8564 10.9532 10.9532 11.7879 11.7879 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 0.0000 0.0000 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 0.3553 0.0000 ( 6730 PWs) bands (ev): -13.4105 -13.4105 -13.4048 -13.4048 -13.1049 -13.1049 -13.1012 -13.1012 -12.1086 -12.1086 -12.0969 -12.0969 -11.7160 -11.7160 -11.7095 -11.7095 -5.1978 -5.1978 -5.1920 -5.1920 -4.1612 -4.1612 -4.1530 -4.1530 -0.6624 -0.6624 -0.6252 -0.6252 0.5997 0.5997 0.7110 0.7110 0.8241 0.8241 0.9062 0.9062 1.8393 1.8393 1.8600 1.8600 2.5302 2.5302 2.5477 2.5477 3.0800 3.0800 3.0878 3.0878 3.4301 3.4301 3.4464 3.4464 4.0612 4.0612 4.0730 4.0730 4.1609 4.1609 4.1692 4.1692 4.4609 4.4609 4.4692 4.4692 4.9017 4.9017 4.9189 4.9189 5.2520 5.2520 5.2805 5.2805 8.7167 8.7167 8.9185 8.9185 9.5587 9.5587 9.7654 9.7654 10.9299 10.9299 11.1277 11.1277 11.7166 11.7166 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 0.0000 0.0000 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 0.3553 0.1691 ( 6734 PWs) bands (ev): -13.3853 -13.3853 -13.3803 -13.3803 -13.1505 -13.1505 -13.1459 -13.1459 -12.0060 -12.0060 -11.9944 -11.9944 -11.8043 -11.8043 -11.7945 -11.7945 -5.0408 -5.0408 -5.0313 -5.0313 -4.3810 -4.3810 -4.3708 -4.3708 -0.3913 -0.3913 -0.3397 -0.3397 0.2365 0.2365 0.3088 0.3088 1.1006 1.1006 1.1304 1.1304 1.6526 1.6526 1.7003 1.7003 2.6483 2.6483 2.6706 2.6706 2.9978 2.9978 3.0191 3.0191 3.6084 3.6084 3.6245 3.6245 3.8841 3.8841 3.9068 3.9068 4.2452 4.2452 4.2486 4.2486 4.4836 4.4836 4.4896 4.4896 4.8836 4.8836 4.9000 4.9000 5.1569 5.1569 5.1878 5.1878 8.9148 8.9148 9.1437 9.1437 9.5058 9.5058 9.7442 9.7442 10.8618 10.8618 11.0491 11.0491 11.4960 11.4960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9044 ev ! total energy = -373.08406245 Ry Harris-Foulkes estimate = -373.08406245 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.01159847 Ry hartree contribution = 100.05003460 Ry xc contribution = -126.41626922 Ry ewald contribution = -235.70622936 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file TeO2.save init_run : 5.51s CPU 2.94s WALL ( 1 calls) electrons : 254.90s CPU 141.34s WALL ( 1 calls) Called by init_run: wfcinit : 4.50s CPU 2.36s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 216.96s CPU 120.74s WALL ( 17 calls) sum_band : 32.34s CPU 17.34s WALL ( 17 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.18s CPU 0.10s WALL ( 18 calls) newd : 5.36s CPU 3.11s WALL ( 18 calls) mix_rho : 0.16s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.87s CPU 0.45s WALL ( 840 calls) cegterg : 208.39s CPU 116.36s WALL ( 408 calls) Called by sum_band: sum_band:bec : 7.34s CPU 3.72s WALL ( 408 calls) addusdens : 1.90s CPU 1.30s WALL ( 17 calls) Called by *egterg: h_psi : 117.26s CPU 63.43s WALL ( 1663 calls) s_psi : 15.29s CPU 7.90s WALL ( 1663 calls) g_psi : 0.20s CPU 0.15s WALL ( 1231 calls) cdiaghg : 50.86s CPU 31.07s WALL ( 1639 calls) cegterg:over : 10.74s CPU 5.83s WALL ( 1231 calls) cegterg:upda : 8.03s CPU 4.43s WALL ( 1231 calls) cegterg:last : 2.18s CPU 1.50s WALL ( 413 calls) cdiaghg:chol : 2.91s CPU 1.81s WALL ( 1639 calls) cdiaghg:inve : 1.94s CPU 1.18s WALL ( 1639 calls) cdiaghg:para : 3.54s CPU 2.25s WALL ( 3278 calls) Called by h_psi: h_psi:vloc : 85.82s CPU 46.92s WALL ( 1663 calls) h_psi:vnl : 30.88s CPU 16.24s WALL ( 1663 calls) add_vuspsi : 17.72s CPU 9.24s WALL ( 1663 calls) General routines calbec : 18.02s CPU 9.50s WALL ( 2071 calls) fft : 0.48s CPU 0.26s WALL ( 542 calls) ffts : 0.09s CPU 0.04s WALL ( 140 calls) fftw : 94.32s CPU 51.56s WALL ( 463652 calls) interpolate : 0.18s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 47.61s CPU 26.17s WALL ( 464334 calls) PWSCF : 4m24.26s CPU 2m29.93s WALL This run was terminated on: 4:41:12 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=