Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:21 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), running on 36 processors 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 101 38 11 3313 762 119 Max 102 39 12 3316 780 122 Sum 3657 1373 405 119353 27747 4325 bravais-lattice index = 14 lattice parameter (alat) = 10.3035 a.u. unit-cell volume = 784.4200 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 10.303542 celldm(2)= 1.000000 celldm(3)= 0.717115 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.717115 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.394476 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1992108), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.3984216), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.5976324), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1992108), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.3984216), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.5976324), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1992108), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.3984216), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.5976324), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1992108), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.3984216), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.5976324), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1992108), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.3984216), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.5976324), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1992108), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.3984216), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.5976324), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 119353 G-vectors FFT dimensions: ( 72, 72, 50) Smooth grid: 27747 G-vectors FFT dimensions: ( 45, 45, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 196, 80) NL pseudopotentials 0.41 Mb ( 98, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3315) G-vector shells 0.01 Mb ( 1643) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 196, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.66 Mb ( 272, 2, 80) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 65.99443, renormalised to 66.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 60.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.69E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.6 secs total energy = -401.24949102 Ry Harris-Foulkes estimate = -401.70629179 Ry estimated scf accuracy < 0.69605268 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.8 total cpu time spent up to now is 18.7 secs total energy = -401.36785985 Ry Harris-Foulkes estimate = -401.65410118 Ry estimated scf accuracy < 0.54167550 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.8 secs total energy = -401.49395258 Ry Harris-Foulkes estimate = -401.49742441 Ry estimated scf accuracy < 0.00750232 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.14E-05, avg # of iterations = 7.8 total cpu time spent up to now is 31.2 secs total energy = -401.49647124 Ry Harris-Foulkes estimate = -401.50248640 Ry estimated scf accuracy < 0.01657024 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.4 total cpu time spent up to now is 35.9 secs total energy = -401.49927168 Ry Harris-Foulkes estimate = -401.49991547 Ry estimated scf accuracy < 0.00178289 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 3.0 total cpu time spent up to now is 40.0 secs total energy = -401.49957861 Ry Harris-Foulkes estimate = -401.49958305 Ry estimated scf accuracy < 0.00001329 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 4.1 total cpu time spent up to now is 47.1 secs total energy = -401.49963733 Ry Harris-Foulkes estimate = -401.49964569 Ry estimated scf accuracy < 0.00002540 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 1.1 total cpu time spent up to now is 50.6 secs total energy = -401.49963529 Ry Harris-Foulkes estimate = -401.49963855 Ry estimated scf accuracy < 0.00000650 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 55.6 secs total energy = -401.49963728 Ry Harris-Foulkes estimate = -401.49963734 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 4.0 total cpu time spent up to now is 61.9 secs total energy = -401.49963741 Ry Harris-Foulkes estimate = -401.49963741 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-11, avg # of iterations = 1.0 total cpu time spent up to now is 65.3 secs total energy = -401.49963738 Ry Harris-Foulkes estimate = -401.49963741 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-11, avg # of iterations = 2.0 total cpu time spent up to now is 69.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3483 PWs) bands (ev): 5.3649 5.3649 8.6809 8.6809 9.3563 9.3563 9.5595 9.5595 9.7671 9.7671 9.9445 9.9445 9.9984 9.9984 10.0368 10.0368 10.1587 10.1587 10.2219 10.2219 10.6732 10.6732 11.1916 11.1916 11.2492 11.2492 11.4676 11.4676 11.4751 11.4751 12.1263 12.1263 12.4891 12.4891 13.3985 13.3985 13.4633 13.4633 13.5555 13.5555 13.5802 13.5802 13.6852 13.6852 13.8341 13.8341 14.0413 14.0413 14.6442 14.6442 14.6928 14.6928 15.2067 15.2067 15.2656 15.2656 15.5975 15.5975 16.0518 16.0518 16.3162 16.3162 16.4033 16.4033 16.4624 16.4624 16.6304 16.6304 17.0607 17.0607 17.1276 17.1276 18.0597 18.0597 18.1453 18.1453 22.5028 22.5028 22.8440 22.8440 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992 ( 3491 PWs) bands (ev): 5.6164 5.6164 8.8448 8.8448 8.9561 8.9561 9.5463 9.5463 9.7143 9.7143 9.9411 9.9411 10.1151 10.1151 10.1291 10.1291 10.2428 10.2428 10.3504 10.3504 10.3927 10.3927 11.2336 11.2336 11.4870 11.4870 11.6718 11.6718 11.9735 11.9735 12.3439 12.3439 12.4921 12.4921 13.1889 13.1889 13.2484 13.2484 13.2626 13.2626 13.7841 13.7841 13.8328 13.8328 13.9327 13.9327 14.0705 14.0705 14.6190 14.6190 14.9028 14.9028 14.9977 14.9977 15.1364 15.1364 15.1716 15.1716 15.5418 15.5418 15.7938 15.7938 15.8679 15.8679 16.1560 16.1560 16.9341 16.9341 17.8077 17.8077 17.8212 17.8212 17.9411 17.9411 18.0086 18.0086 21.9665 21.9665 22.2242 22.2242 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 0.9970 0.9970 0.0000 0.0000 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 0.3984 ( 3495 PWs) bands (ev): 6.3417 6.3417 8.4188 8.4188 9.1742 9.1742 9.4731 9.4731 9.5534 9.5534 9.7525 9.7525 9.7780 9.7780 10.3374 10.3374 10.4545 10.4545 10.5867 10.5867 10.8737 10.8737 11.6816 11.6816 11.6980 11.6980 12.3093 12.3093 12.4827 12.4827 12.6439 12.6439 12.7368 12.7368 12.8308 12.8308 12.9818 12.9818 13.0525 13.0525 13.4620 13.4620 13.4899 13.4899 14.2241 14.2241 14.2848 14.2848 14.4282 14.4282 14.5016 14.5016 14.7455 14.7455 14.7528 14.7528 14.8377 14.8377 15.0893 15.0893 15.2827 15.2827 15.6849 15.6849 15.8710 15.8710 16.9650 16.9650 17.2704 17.2704 17.3026 17.3026 19.1897 19.1897 19.4495 19.4495 20.8504 20.8504 21.2192 21.2192 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 0.0000 0.0000 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 0.5976 ( 3491 PWs) bands (ev): 7.4326 7.4326 8.1174 8.1174 8.6196 8.6196 9.3837 9.3837 9.4164 9.4164 9.4181 9.4181 9.9707 9.9707 10.5180 10.5180 10.8264 10.8264 11.0820 11.0820 11.4897 11.4897 11.7490 11.7490 11.7844 11.7844 12.1956 12.1956 12.5288 12.5288 12.6156 12.6156 12.6394 12.6394 13.1513 13.1513 13.1701 13.1701 13.4008 13.4008 13.4889 13.4889 13.5687 13.5687 13.8619 13.8619 14.0439 14.0439 14.1939 14.1939 14.2844 14.2844 14.3487 14.3487 14.4623 14.4623 14.4687 14.4687 14.6980 14.6980 15.3519 15.3519 15.5735 15.5735 16.0758 16.0758 16.6409 16.6409 16.7188 16.7188 17.0372 17.0372 20.1535 20.1535 20.4793 20.4793 20.6097 20.6097 20.7850 20.7850 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 0.0000 0.0000 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 0.2000-0.0000 ( 3493 PWs) bands (ev): 5.6174 5.6174 8.6487 8.6487 8.8441 8.8441 9.7333 9.7333 9.8827 9.8827 10.0363 10.0363 10.1049 10.1049 10.1329 10.1329 10.2904 10.2904 10.3154 10.3154 10.6696 10.6696 11.0692 11.0692 11.1594 11.1594 11.2834 11.2834 11.4530 11.4530 11.9564 11.9564 12.7482 12.7482 13.0920 13.0920 13.3270 13.3270 13.4597 13.4597 13.7337 13.7337 13.8879 13.8879 14.0011 14.0011 14.1456 14.1456 14.6713 14.6713 14.9504 14.9504 15.0303 15.0303 15.0961 15.0961 15.2744 15.2744 15.5404 15.5404 15.6192 15.6192 16.1330 16.1330 16.3691 16.3691 16.7309 16.7309 17.5753 17.5753 17.8609 17.8609 18.0988 18.0988 18.5795 18.5795 22.4896 22.4896 22.5033 22.5033 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 0.9995 0.9995 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1992 ( 3484 PWs) bands (ev): 5.8620 5.8620 8.6241 8.6241 8.9991 8.9991 9.4002 9.4002 9.8412 9.8412 10.0591 10.0591 10.1636 10.1636 10.2202 10.2202 10.3843 10.3843 10.4493 10.4493 10.6376 10.6376 11.1000 11.1000 11.3743 11.3743 11.6085 11.6085 11.7895 11.7895 12.0454 12.0454 12.4441 12.4441 12.7301 12.7301 13.3633 13.3633 13.4059 13.4059 13.7382 13.7382 13.8146 13.8146 13.9641 13.9641 14.3541 14.3541 14.4783 14.4783 14.7155 14.7155 14.8842 14.8842 15.0117 15.0117 15.2421 15.2421 15.3171 15.3171 15.7019 15.7019 15.8349 15.8349 16.3484 16.3484 16.8078 16.8078 17.8310 17.8310 17.9464 17.9464 18.1769 18.1769 18.4885 18.4885 20.9771 20.9771 22.7643 22.7644 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 0.0002 0.0002 0.0000 0.0000 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 0.2000 0.3984 ( 3479 PWs) bands (ev): 6.5671 6.5671 8.4568 8.4568 9.1301 9.1301 9.3196 9.3196 9.7234 9.7234 9.9704 9.9704 10.0947 10.0947 10.3103 10.3103 10.5789 10.5789 10.6856 10.6856 10.9132 10.9132 11.5076 11.5076 11.6186 11.6186 11.9965 11.9965 12.2473 12.2473 12.4043 12.4043 12.4352 12.4352 12.7876 12.7876 12.9313 12.9313 13.0650 13.0650 13.1016 13.1016 13.6584 13.6584 13.8946 13.8946 14.0493 14.0493 14.2676 14.2676 14.4484 14.4484 14.6316 14.6316 14.9403 14.9403 15.1159 15.1159 15.3248 15.3248 15.5396 15.5396 15.7055 15.7055 16.1939 16.1939 16.5684 16.5684 17.3835 17.3835 17.7365 17.7365 18.8932 18.8932 19.2324 19.2324 20.3353 20.3353 21.4116 21.4117 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 0.9541 0.9541 0.0000 0.0000 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 0.2000 0.5976 ( 3481 PWs) bands (ev): 7.6294 7.6294 8.2557 8.2557 8.7875 8.7875 9.2268 9.2268 9.5835 9.5835 9.6544 9.6544 10.1393 10.1393 10.5670 10.5670 10.7376 10.7376 11.1192 11.1192 11.4817 11.4817 11.6951 11.6951 11.8056 11.8056 11.9823 11.9823 12.2593 12.2593 12.4085 12.4085 12.5354 12.5354 12.6998 12.6998 12.8153 12.8153 13.1918 13.1918 13.3923 13.3923 13.5657 13.5657 13.7642 13.7642 13.8985 13.8985 14.0698 14.0698 14.1992 14.1992 14.5357 14.5357 14.6862 14.6862 14.7409 14.7409 14.8117 14.8117 15.4455 15.4455 15.5265 15.5265 16.3020 16.3020 16.5274 16.5274 16.8809 16.8809 16.9289 16.9289 19.9643 19.9643 20.2125 20.2125 20.5254 20.5255 20.7306 20.7306 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 0.0073 0.0073 0.0000 0.0000 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 0.4000-0.0000 ( 3483 PWs) bands (ev): 6.3412 6.3412 7.4303 7.4303 9.2859 9.2859 9.7558 9.7558 10.0917 10.0917 10.1192 10.1192 10.2112 10.2112 10.4200 10.4200 10.4474 10.4474 10.6093 10.6093 10.6795 10.6795 10.7568 10.7568 10.9191 10.9191 11.2195 11.2195 11.6341 11.6341 12.0197 12.0197 12.3448 12.3448 12.9404 12.9404 13.0151 13.0151 13.3840 13.3840 13.7815 13.7815 13.9847 13.9847 14.0543 14.0543 14.2905 14.2905 14.5626 14.5626 14.6375 14.6375 14.7101 14.7101 14.9081 14.9081 15.0878 15.0878 15.4681 15.4681 15.5943 15.5943 15.9250 15.9250 16.0656 16.0656 16.3776 16.3776 17.9659 17.9659 18.0835 18.0835 19.3636 19.3636 20.0434 20.0434 21.1292 21.1292 21.6609 21.6609 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 0.0000 0.0000 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 0.4000 0.1992 ( 3490 PWs) bands (ev): 6.5589 6.5589 7.5801 7.5801 9.3629 9.3629 9.5117 9.5117 10.1285 10.1285 10.1907 10.1907 10.3100 10.3100 10.4600 10.4600 10.5904 10.5904 10.7068 10.7068 10.7476 10.7476 10.8603 10.8603 11.1348 11.1348 11.3527 11.3527 11.7543 11.7543 11.9708 11.9708 12.1297 12.1297 12.5528 12.5528 13.0327 13.0327 13.2094 13.2094 13.6740 13.6740 13.8830 13.8830 14.0628 14.0628 14.2118 14.2118 14.3362 14.3362 14.4247 14.4247 14.6458 14.6458 14.8489 14.8489 14.9669 14.9669 15.0855 15.0855 15.8327 15.8327 16.2325 16.2325 16.3081 16.3081 16.7630 16.7630 18.0315 18.0315 18.1335 18.1335 18.6403 18.6403 19.5478 19.5478 20.4584 20.4584 22.3759 22.3759 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 0.5490 0.5490 0.0047 0.0047 0.0000 0.0000 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 0.4000 0.3984 ( 3484 PWs) bands (ev): 7.1826 7.1826 7.9874 7.9874 9.1796 9.1796 9.4577 9.4577 10.1360 10.1360 10.3168 10.3168 10.3645 10.3645 10.4974 10.4974 10.6450 10.6450 10.9540 10.9540 11.0332 11.0332 11.2340 11.2340 11.4467 11.4467 11.8085 11.8085 11.8399 11.8399 12.0227 12.0227 12.0943 12.0943 12.1617 12.1617 12.4393 12.4393 12.6928 12.6928 13.5106 13.5106 13.6880 13.6880 13.7953 13.7953 14.1263 14.1263 14.2430 14.2430 14.3061 14.3061 14.4540 14.4540 14.6106 14.6106 14.8208 14.8208 14.9514 14.9514 16.0272 16.0272 16.0974 16.0974 16.6154 16.6154 16.6950 16.6950 17.9188 17.9188 18.0120 18.0120 18.3328 18.3328 18.7384 18.7384 21.3549 21.3550 21.5749 21.5753 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.5976 ( 3466 PWs) bands (ev): 8.1057 8.1057 8.4555 8.4555 9.0753 9.0753 9.0897 9.0897 9.7500 9.7500 9.9891 9.9891 10.3092 10.3092 10.7363 10.7363 11.0124 11.0124 11.1492 11.1492 11.3370 11.3370 11.5857 11.5857 11.6371 11.6371 11.7924 11.7924 11.9590 11.9590 12.0231 12.0231 12.1373 12.1373 12.2372 12.2372 12.3528 12.3528 12.4871 12.4871 13.2097 13.2097 13.6447 13.6447 13.8715 13.8715 13.9563 13.9563 14.0568 14.0568 14.2246 14.2246 14.3891 14.3891 14.5624 14.5624 14.8384 14.8384 14.9664 14.9664 15.3181 15.3181 15.5157 15.5157 16.1842 16.1842 16.3298 16.3298 17.8177 17.8177 17.9780 17.9780 19.1382 19.1382 19.2807 19.2807 20.2602 20.2602 20.4183 20.4183 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 0.9770 0.9770 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 3495 PWs) bands (ev): 5.8661 5.8661 8.7210 8.7210 8.9747 8.9747 8.9999 8.9999 9.8937 9.8937 10.1631 10.1631 10.2341 10.2341 10.3288 10.3288 10.3717 10.3717 10.5293 10.5293 10.6719 10.6719 10.9198 10.9198 10.9465 10.9465 11.4184 11.4184 11.5933 11.5933 12.2862 12.2862 12.4280 12.4280 12.9994 12.9994 13.1357 13.1357 13.3137 13.3137 13.6177 13.6177 13.6972 13.6972 14.1446 14.1446 14.4265 14.4265 14.5150 14.5150 14.7374 14.7374 14.8894 14.8894 15.0543 15.0543 15.2541 15.2541 15.4657 15.4657 15.5286 15.5286 15.6562 15.6562 15.9627 15.9627 16.8256 16.8256 18.2500 18.2500 18.4830 18.4830 18.5584 18.5584 18.7954 18.7954 21.6883 21.6883 22.1926 22.1926 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 0.0000 0.0000 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 = 0.2000 0.2000 0.1992 ( 3478 PWs) bands (ev): 6.1048 6.1048 8.6998 8.6998 9.0038 9.0038 9.1482 9.1482 9.8713 9.8713 10.0571 10.0571 10.1921 10.1921 10.3380 10.3380 10.4906 10.4906 10.5883 10.5883 10.7877 10.7877 11.0470 11.0470 11.3512 11.3512 11.4879 11.4879 11.7054 11.7054 12.0983 12.0983 12.2923 12.2923 12.6180 12.6180 13.0953 13.0953 13.4965 13.4965 13.6598 13.6598 13.8435 13.8435 13.9900 13.9900 14.1169 14.1169 14.3186 14.3186 14.6831 14.6831 14.7553 14.7553 14.9087 14.9087 15.2804 15.2804 15.3102 15.3102 15.6986 15.6986 15.8537 15.8537 16.0561 16.0561 16.5257 16.5257 17.8965 17.8965 18.5221 18.5221 18.7639 18.7639 19.0480 19.0480 20.7117 20.7117 21.8163 21.8163 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 0.0000 0.0000 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 = 0.2000 0.2000 0.3984 ( 3469 PWs) bands (ev): 6.7921 6.7921 8.5606 8.5606 9.1217 9.1217 9.4531 9.4531 9.6106 9.6106 10.0486 10.0486 10.3468 10.3468 10.4315 10.4315 10.5849 10.5849 10.8326 10.8326 10.9029 10.9029 11.2541 11.2541 11.6430 11.6430 11.9494 11.9494 12.0419 12.0419 12.1857 12.1857 12.3023 12.3023 12.4381 12.4381 12.6507 12.6507 12.9593 12.9593 13.1966 13.1966 13.8325 13.8325 14.0032 14.0032 14.0983 14.0983 14.2582 14.2582 14.4194 14.4194 14.5492 14.5492 14.9216 14.9216 15.0529 15.0529 15.1498 15.1498 15.2744 15.2744 15.8271 15.8271 16.1845 16.1845 16.2457 16.2457 17.9377 17.9377 18.1176 18.1176 18.2117 18.2117 20.0453 20.0453 20.2275 20.2275 20.7315 20.7315 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 0.9764 0.9764 0.3152 0.3152 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 = 0.2000 0.2000 0.5976 ( 3478 PWs) bands (ev): 7.8262 7.8262 8.4051 8.4051 8.9650 8.9650 9.3602 9.3602 9.4858 9.4858 9.8743 9.8743 10.2641 10.2641 10.6094 10.6094 10.7458 10.7458 11.0523 11.0523 11.4280 11.4280 11.6464 11.6464 11.7076 11.7076 11.8183 11.8183 12.1184 12.1184 12.2772 12.2772 12.4864 12.4864 12.6245 12.6245 12.7453 12.7453 12.9064 12.9064 13.1187 13.1187 13.3782 13.3782 13.6573 13.6573 14.0507 14.0507 14.1829 14.1829 14.3025 14.3025 14.4455 14.4455 14.5791 14.5791 14.9315 14.9315 15.0397 15.0397 15.1059 15.1059 15.4556 15.4556 15.9844 15.9844 16.1504 16.1504 17.1825 17.1825 17.2996 17.2996 18.9812 18.9812 19.9086 19.9086 20.5424 20.5424 21.0688 21.0689 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 0.9980 0.9980 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 = 0.2000 0.4000-0.0000 ( 3490 PWs) bands (ev): 6.5768 6.5768 7.6403 7.6403 9.2039 9.2039 9.3101 9.3101 9.8367 9.8367 10.1421 10.1421 10.3090 10.3090 10.5093 10.5093 10.5496 10.5496 10.6789 10.6789 10.7298 10.7298 10.9743 10.9743 11.0242 11.0242 11.3648 11.3648 11.8412 11.8412 12.1463 12.1463 12.4143 12.4143 12.7313 12.7313 12.9060 12.9060 13.2260 13.2260 13.5010 13.5010 13.5930 13.5930 13.8087 13.8087 14.2462 14.2462 14.3422 14.3422 14.4795 14.4795 14.5278 14.5278 14.8986 14.8986 15.1061 15.1061 15.2816 15.2816 15.5220 15.5220 15.6911 15.6911 16.0144 16.0144 16.5771 16.5771 18.8858 18.8858 18.9916 18.9916 19.6644 19.6644 20.1817 20.1817 21.1868 21.1868 21.3710 21.3711 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 0.0000 0.0000 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 = 0.2000 0.4000 0.1992 ( 3480 PWs) bands (ev): 6.7920 6.7920 7.7934 7.7934 9.2395 9.2395 9.4194 9.4194 9.9607 9.9607 10.0820 10.0820 10.3288 10.3288 10.5159 10.5159 10.6449 10.6449 10.7670 10.7670 10.9038 10.9038 11.0187 11.0187 11.0870 11.0870 11.4696 11.4696 11.8213 11.8213 12.0698 12.0698 12.1914 12.1914 12.3819 12.3819 12.7734 12.7734 12.9982 12.9982 13.6006 13.6006 13.7181 13.7181 14.0041 14.0041 14.0985 14.0985 14.2569 14.2569 14.3882 14.3882 14.5282 14.5282 14.9015 14.9015 15.0269 15.0269 15.1827 15.1827 15.4359 15.4359 15.7079 15.7079 16.1950 16.1950 16.4367 16.4367 18.6806 18.6806 19.0179 19.0179 19.4541 19.4541 19.7867 19.7867 20.5342 20.5342 21.4724 21.4728 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 0.9505 0.9505 0.0000 0.0000 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 = 0.2000 0.4000 0.3984 ( 3478 PWs) bands (ev): 7.4052 7.4052 8.2005 8.2005 9.2384 9.2384 9.6112 9.6112 9.9255 9.9255 10.1324 10.1324 10.5123 10.5123 10.7188 10.7188 10.7451 10.7451 10.8957 10.8957 11.0024 11.0024 11.2477 11.2477 11.4088 11.4088 11.6467 11.6467 11.7642 11.7642 11.8256 11.8256 12.0312 12.0312 12.1118 12.1118 12.3355 12.3355 12.8393 12.8393 13.5664 13.5664 13.7083 13.7083 13.8378 13.8378 14.1110 14.1110 14.2399 14.2399 14.2770 14.2770 14.3776 14.3776 14.5396 14.5396 14.8477 14.8477 14.9090 14.9090 15.5476 15.5476 15.7499 15.7499 16.1632 16.1632 16.2243 16.2243 17.9588 17.9588 18.1444 18.1444 18.9290 18.9290 20.0158 20.0158 20.2687 20.2687 20.3447 20.3447 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 0.9950 0.9950 0.6898 0.6898 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 = 0.2000 0.4000 0.5976 ( 3473 PWs) bands (ev): 8.3021 8.3021 8.6427 8.6427 9.2592 9.2592 9.2909 9.2909 9.7214 9.7214 10.0255 10.0255 10.3836 10.3836 10.7827 10.7827 10.9480 10.9480 11.1895 11.1895 11.3360 11.3360 11.4057 11.4057 11.5213 11.5213 11.6134 11.6134 11.8952 11.8952 11.9961 11.9961 12.0433 12.0433 12.2697 12.2697 12.4110 12.4110 12.5646 12.5646 13.2093 13.2093 13.5013 13.5013 13.8257 13.8257 13.8935 13.8935 14.0249 14.0249 14.0835 14.0835 14.3787 14.3787 14.5128 14.5128 14.7568 14.7568 14.8653 14.8653 15.2780 15.2780 15.3839 15.3839 15.7891 15.7891 15.8774 15.8774 17.6670 17.6670 18.0558 18.0558 18.2323 18.2323 18.9538 18.9538 20.7258 20.7258 21.1076 21.1076 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 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 = 0.4000 0.4000-0.0000 ( 3483 PWs) bands (ev): 7.2384 7.2384 8.1547 8.1547 8.2389 8.2389 8.8880 8.8880 9.8779 9.8779 10.0933 10.0933 10.4649 10.4649 10.5773 10.5773 10.7204 10.7204 10.7865 10.7865 10.9487 10.9487 11.0797 11.0797 11.4406 11.4406 11.6491 11.6491 11.9946 11.9946 12.2657 12.2657 12.4112 12.4112 12.5267 12.5267 12.6967 12.6967 12.8655 12.8655 13.2524 13.2524 13.2896 13.2896 13.6899 13.6899 14.0260 14.0260 14.1062 14.1062 14.2077 14.2077 14.2623 14.2623 14.3369 14.3369 14.6153 14.6153 14.8124 14.8124 15.5028 15.5028 15.5699 15.5699 16.5684 16.5684 16.8278 16.8278 20.1457 20.1457 20.4057 20.4057 20.4574 20.4574 20.7534 20.7534 20.9179 20.9179 21.8467 21.8468 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.1992 ( 3480 PWs) bands (ev): 7.4421 7.4421 8.3394 8.3394 8.3808 8.3808 9.0566 9.0566 10.0177 10.0177 10.2311 10.2311 10.5011 10.5011 10.5249 10.5249 10.7086 10.7086 10.7320 10.7320 10.9776 10.9776 11.2190 11.2190 11.3960 11.3960 11.6343 11.6343 11.7893 11.7893 12.0223 12.0223 12.3013 12.3013 12.3561 12.3561 12.4390 12.4390 12.8202 12.8202 13.3809 13.3809 13.4841 13.4841 13.7547 13.7547 13.8498 13.8498 14.1221 14.1221 14.2561 14.2561 14.4648 14.4648 14.6004 14.6004 14.7415 14.7415 14.9226 14.9226 15.3438 15.3438 15.4600 15.4600 16.2453 16.2453 16.3465 16.3465 19.2835 19.2835 19.8710 19.8710 20.3354 20.3354 20.5007 20.5007 20.8602 20.8602 21.1733 21.1734 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 0.3220 0.3220 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3984 ( 3474 PWs) bands (ev): 8.0066 8.0066 8.6792 8.6792 8.8983 8.8983 9.4834 9.4834 10.0439 10.0439 10.1797 10.1797 10.5814 10.5814 10.6859 10.6859 10.7975 10.7975 11.0516 11.0516 11.1027 11.1027 11.1939 11.1939 11.2841 11.2841 11.4514 11.4514 11.5925 11.5925 11.7056 11.7056 11.9408 11.9408 12.1942 12.1942 12.3770 12.3770 12.9031 12.9031 13.4310 13.4310 13.4929 13.4929 13.8294 13.8294 13.9243 13.9243 14.0843 14.0843 14.2760 14.2760 14.3887 14.3887 14.4720 14.4720 14.7485 14.7485 14.8254 14.8254 15.2615 15.2615 15.3507 15.3507 15.6419 15.6419 15.7337 15.7337 18.1949 18.1949 18.5334 18.5334 18.7376 18.7376 19.1905 19.1905 21.2535 21.2535 22.0853 22.0853 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 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 = 0.4000 0.4000 0.5976 ( 3449 PWs) bands (ev): 8.7819 8.7819 9.0648 9.0648 9.4446 9.4446 9.6498 9.6498 9.7107 9.7107 9.8914 9.8914 10.6739 10.6739 10.7994 10.7994 11.0387 11.0387 11.1012 11.1012 11.1872 11.1872 11.3125 11.3125 11.4030 11.4030 11.4522 11.4522 11.5971 11.5971 11.7191 11.7191 12.0598 12.0598 12.2028 12.2028 12.4778 12.4778 12.6766 12.6766 13.3880 13.3880 13.4746 13.4746 13.6303 13.6303 13.6642 13.6642 13.8453 13.8453 13.9153 13.9153 14.1524 14.1524 14.3295 14.3295 14.6749 14.6749 14.7115 14.7115 14.8774 14.8774 14.9578 14.9578 15.4834 15.4834 15.5344 15.5344 17.8913 17.8913 17.9628 17.9628 18.0054 18.0054 18.2923 18.2923 22.1538 22.1538 22.7438 22.7438 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 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 16.2352 ev ! total energy = -401.49963739 Ry Harris-Foulkes estimate = -401.49963739 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 71.23866819 Ry hartree contribution = 39.02427122 Ry xc contribution = -147.93221022 Ry ewald contribution = -363.82998683 Ry smearing contrib. (-TS) = -0.00037976 Ry convergence has been achieved in 12 iterations Writing output data file AlPt3.save init_run : 2.09s CPU 2.20s WALL ( 1 calls) electrons : 63.97s CPU 64.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 1.73s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 52.47s CPU 53.24s WALL ( 13 calls) sum_band : 9.55s CPU 9.65s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.08s WALL ( 13 calls) newd : 1.86s CPU 1.91s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.15s WALL ( 648 calls) cegterg : 50.02s CPU 50.66s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.82s CPU 2.85s WALL ( 312 calls) addusdens : 1.24s CPU 1.24s WALL ( 13 calls) Called by *egterg: h_psi : 27.92s CPU 28.57s WALL ( 1283 calls) s_psi : 5.59s CPU 5.55s WALL ( 1283 calls) g_psi : 0.05s CPU 0.06s WALL ( 947 calls) cdiaghg : 13.10s CPU 13.27s WALL ( 1235 calls) cegterg:over : 1.82s CPU 1.76s WALL ( 947 calls) cegterg:upda : 1.28s CPU 1.16s WALL ( 947 calls) cegterg:last : 0.61s CPU 0.63s WALL ( 354 calls) cdiaghg:chol : 0.76s CPU 0.79s WALL ( 1235 calls) cdiaghg:inve : 0.54s CPU 0.54s WALL ( 1235 calls) cdiaghg:para : 0.89s CPU 0.96s WALL ( 2470 calls) Called by h_psi: h_psi:vloc : 20.08s CPU 20.69s WALL ( 1283 calls) h_psi:vnl : 7.77s CPU 7.81s WALL ( 1283 calls) add_vuspsi : 4.37s CPU 4.49s WALL ( 1283 calls) General routines calbec : 4.61s CPU 4.46s WALL ( 1595 calls) fft : 0.17s CPU 0.19s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 21.32s CPU 21.92s WALL ( 342868 calls) interpolate : 0.07s CPU 0.07s WALL ( 104 calls) Parallel routines fft_scatter : 9.54s CPU 9.84s WALL ( 343369 calls) PWSCF : 1m 9.16s CPU 1m11.84s WALL This run was terminated on: 19:16:32 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=