Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:51 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 20 5 1669 422 65 Max 52 21 7 1672 445 70 Sum 3673 1481 437 120281 31215 4861 bravais-lattice index = 14 lattice parameter (alat) = 10.3179 a.u. unit-cell volume = 790.6319 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 44.0000 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)= 10.317904 celldm(2)= 1.000000 celldm(3)= 0.719780 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 0.719780 ) 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 1.389313 ) PseudoPot. # 1 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 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 0.1984733), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.3969466), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.5954198), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1984733), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.3969466), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.5954198), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1984733), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.3969466), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.5954198), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1984733), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.3969466), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.5954198), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1984733), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.3969466), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.5954198), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1984733), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.3969466), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.5954198), 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: 120281 G-vectors FFT dimensions: ( 72, 72, 50) Smooth grid: 31215 G-vectors FFT dimensions: ( 45, 45, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 120, 82) NL pseudopotentials 0.25 Mb ( 60, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1671) G-vector shells 0.01 Mb ( 825) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 120, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 67.99786, renormalised to 68.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 47.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 3.9 total cpu time spent up to now is 25.9 secs total energy = -413.88265073 Ry Harris-Foulkes estimate = -414.20861383 Ry estimated scf accuracy < 0.50236965 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 3.0 total cpu time spent up to now is 33.8 secs total energy = -413.94210558 Ry Harris-Foulkes estimate = -414.17979978 Ry estimated scf accuracy < 0.45321826 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.2 secs total energy = -414.05501290 Ry Harris-Foulkes estimate = -414.05971072 Ry estimated scf accuracy < 0.01034839 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 4.8 total cpu time spent up to now is 51.3 secs total energy = -414.05980979 Ry Harris-Foulkes estimate = -414.06044007 Ry estimated scf accuracy < 0.00133081 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 3.9 total cpu time spent up to now is 59.9 secs total energy = -414.05982068 Ry Harris-Foulkes estimate = -414.06060038 Ry estimated scf accuracy < 0.00255141 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 2.1 total cpu time spent up to now is 66.1 secs total energy = -414.06018039 Ry Harris-Foulkes estimate = -414.06018199 Ry estimated scf accuracy < 0.00000494 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-09, avg # of iterations = 5.7 total cpu time spent up to now is 79.6 secs total energy = -414.06020103 Ry Harris-Foulkes estimate = -414.06020314 Ry estimated scf accuracy < 0.00000889 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-09, avg # of iterations = 1.2 total cpu time spent up to now is 85.0 secs total energy = -414.06020128 Ry Harris-Foulkes estimate = -414.06020162 Ry estimated scf accuracy < 0.00000105 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 3.2 total cpu time spent up to now is 92.4 secs total energy = -414.06020155 Ry Harris-Foulkes estimate = -414.06020157 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-11, avg # of iterations = 3.5 total cpu time spent up to now is 101.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3883 PWs) bands (ev): 4.5403 4.5403 7.5629 7.5629 8.8326 8.8326 9.4259 9.4259 9.6627 9.6627 10.2659 10.2659 10.3279 10.3279 10.3944 10.3944 10.5022 10.5022 10.5181 10.5181 10.5616 10.5616 11.5335 11.5335 11.6222 11.6222 11.6452 11.6452 11.7440 11.7440 12.4879 12.4879 12.8209 12.8209 13.6903 13.6903 13.7578 13.7578 13.8364 13.8364 13.9109 13.9109 14.0008 14.0008 14.0937 14.0937 14.3541 14.3541 14.6011 14.6011 15.0097 15.0097 15.1388 15.1388 15.2167 15.2167 15.2177 15.2177 15.4764 15.4764 15.6168 15.6168 15.7913 15.7913 16.7092 16.7092 16.7689 16.7689 17.4188 17.4188 17.4930 17.4930 18.0231 18.0231 18.1514 18.1514 19.0217 19.0217 20.9424 20.9424 22.2432 22.2432 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 0.0000 0.0000 k = 0.0000 0.0000 0.1985 ( 3919 PWs) bands (ev): 4.7684 4.7684 7.3622 7.3622 8.9832 8.9832 9.5120 9.5120 9.7198 9.7198 10.1622 10.1622 10.4472 10.4472 10.4831 10.4831 10.5915 10.5915 10.6640 10.6640 10.7585 10.7585 10.9479 10.9479 11.6771 11.6771 11.6950 11.6950 12.2732 12.2732 12.7018 12.7018 12.7294 12.7294 13.3328 13.3328 13.4295 13.4295 13.5331 13.5331 13.9331 13.9331 14.0177 14.0177 14.2176 14.2176 14.2667 14.2667 14.3361 14.3361 15.0149 15.0149 15.0473 15.0473 15.3953 15.3953 15.3998 15.3998 15.5232 15.5232 15.6112 15.6112 15.8916 15.8916 16.4610 16.4610 16.9737 16.9737 17.4198 17.4198 17.5853 17.5853 17.8254 17.8254 17.8700 17.8700 19.4535 19.4535 19.7642 19.7642 22.3479 22.3482 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 0.9975 0.9975 0.0000 0.0000 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 0.3969 ( 3888 PWs) bands (ev): 5.4196 5.4196 7.0086 7.0086 9.0735 9.0735 9.6628 9.6628 9.7797 9.7797 9.9075 9.9075 10.1155 10.1155 10.6808 10.6808 10.7225 10.7225 10.8397 10.8397 11.1619 11.1619 11.7065 11.7065 11.8849 11.8849 12.1050 12.1050 12.2686 12.2686 12.5920 12.5920 12.7403 12.7403 13.0062 13.0062 13.1969 13.1969 13.2125 13.2125 13.4326 13.4326 13.6857 13.6857 14.4688 14.4688 14.4870 14.4870 14.7086 14.7086 14.8058 14.8058 14.9792 14.9792 14.9855 14.9855 15.0939 15.0939 15.1337 15.1337 15.5828 15.5828 16.0301 16.0301 16.1367 16.1367 17.1740 17.1740 17.2500 17.2500 17.3293 17.3293 18.2337 18.2337 18.3914 18.3914 18.4518 18.4518 19.0756 19.0756 21.2302 21.2302 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 0.0002 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 0.0000 0.5954 ( 3880 PWs) bands (ev): 6.3167 6.3167 6.7814 6.7814 8.2093 8.2093 9.7227 9.7227 9.7673 9.7673 9.7815 9.7815 10.2387 10.2387 10.8655 10.8655 10.9216 10.9216 11.1058 11.1058 11.7914 11.7914 12.1044 12.1044 12.1298 12.1298 12.4829 12.4829 12.5801 12.5801 12.6727 12.6727 12.8132 12.8132 12.8199 12.8199 12.9650 12.9650 13.1485 13.1485 13.4987 13.4987 13.8323 13.8323 14.0574 14.0574 14.1465 14.1465 14.2503 14.2503 14.4589 14.4589 14.5771 14.5771 14.7268 14.7268 14.7610 14.7610 14.8146 14.8146 15.6614 15.6614 15.9285 15.9285 16.1531 16.1531 16.9402 16.9402 17.0099 17.0099 17.3772 17.3772 17.6978 17.6978 18.4174 18.4174 19.5868 19.5868 19.6933 19.6933 20.6402 20.6402 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 0.9998 0.9998 0.9652 0.9652 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 ( 3900 PWs) bands (ev): 4.7714 4.7714 7.2539 7.2539 8.9933 8.9933 9.3719 9.3719 9.7466 9.7466 10.3183 10.3183 10.3688 10.3688 10.4722 10.4722 10.5483 10.5483 10.6178 10.6178 10.6571 10.6571 11.3032 11.3032 11.5036 11.5036 11.5739 11.5739 11.7414 11.7414 12.3169 12.3169 13.0705 13.0705 13.1405 13.1405 13.4133 13.4133 13.7210 13.7210 14.0372 14.0372 14.0989 14.0989 14.2583 14.2583 14.4233 14.4233 14.7352 14.7352 14.8750 14.8750 15.1287 15.1287 15.2600 15.2600 15.4189 15.4189 15.4696 15.4696 15.6720 15.6720 15.7009 15.7009 16.4311 16.4311 16.9335 16.9335 17.3729 17.3729 17.6046 17.6046 18.0343 18.0343 18.2369 18.2369 19.6520 19.6520 20.8104 20.8104 21.3962 21.3962 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 0.9999 0.9999 0.0000 0.0000 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 0.1985 ( 3885 PWs) bands (ev): 4.9925 4.9925 7.1884 7.1884 9.1301 9.1301 9.2575 9.2575 9.8161 9.8161 10.2900 10.2900 10.4102 10.4102 10.5321 10.5321 10.7081 10.7081 10.7609 10.7609 10.9163 10.9163 11.0783 11.0783 11.4242 11.4242 11.7200 11.7200 12.1291 12.1291 12.3319 12.3319 12.6767 12.6767 12.7281 12.7281 13.4892 13.4892 13.6151 13.6151 13.8138 13.8138 14.1114 14.1114 14.2973 14.2973 14.4445 14.4445 14.6304 14.6304 14.9315 14.9315 15.0163 15.0163 15.2766 15.2766 15.3434 15.3434 15.5333 15.5333 15.6304 15.6304 15.9192 15.9192 16.1342 16.1342 17.0852 17.0852 17.3681 17.3681 17.7593 17.7593 17.8463 17.8463 18.1103 18.1103 19.3627 19.3627 20.2662 20.2662 22.3201 22.3202 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 0.0992 0.0992 0.0000 0.0000 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 0.3969 ( 3891 PWs) bands (ev): 5.6210 5.6210 7.0213 7.0213 9.2086 9.2086 9.2579 9.2579 9.8939 9.8939 10.1071 10.1071 10.4197 10.4197 10.5209 10.5209 10.8879 10.8879 10.9721 10.9721 11.1188 11.1188 11.5287 11.5287 11.7292 11.7292 12.0495 12.0495 12.2031 12.2031 12.3384 12.3384 12.4788 12.4788 12.9687 12.9687 13.0524 13.0524 13.1831 13.1831 13.3781 13.3781 13.9283 13.9283 14.1698 14.1698 14.3649 14.3649 14.5186 14.5186 14.7609 14.7609 14.9255 14.9255 15.1479 15.1479 15.3375 15.3375 15.4341 15.4341 15.5255 15.5255 15.8502 15.8502 16.4133 16.4133 16.8871 16.8871 17.2507 17.2507 17.4602 17.4602 17.9322 17.9322 18.3505 18.3505 18.6594 18.6594 20.0020 20.0020 21.1579 21.1579 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 0.0000 0.0000 k = 0.0000 0.2000 0.5954 ( 3885 PWs) bands (ev): 6.4708 6.4708 6.8811 6.8811 8.4007 8.4007 9.4843 9.4843 9.9009 9.9009 9.9984 9.9984 10.3685 10.3685 10.6437 10.6437 11.0454 11.0454 11.1566 11.1566 11.7332 11.7332 11.9476 11.9476 11.9843 11.9843 12.2386 12.2386 12.2845 12.2845 12.4482 12.4482 12.5415 12.5415 12.6999 12.6999 12.8201 12.8201 13.1609 13.1609 13.6449 13.6449 13.7616 13.7616 14.0390 14.0390 14.1174 14.1174 14.2741 14.2741 14.4671 14.4671 14.8322 14.8322 14.8927 14.8927 14.9508 14.9508 15.0174 15.0174 15.5428 15.5428 15.7895 15.7895 16.3749 16.3749 16.8386 16.8386 16.9885 16.9885 17.0569 17.0569 18.0355 18.0355 18.1951 18.1951 19.3638 19.3638 20.2460 20.2460 20.7676 20.7676 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 0.9926 0.9926 0.4681 0.4681 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 ( 3890 PWs) bands (ev): 5.4280 5.4280 6.3746 6.3746 9.3703 9.3703 9.4778 9.4778 10.0388 10.0388 10.2314 10.2314 10.4381 10.4381 10.5441 10.5441 10.6922 10.6922 10.7772 10.7772 10.8164 10.8164 11.0369 11.0369 11.1946 11.1946 11.5835 11.5835 11.7458 11.7458 12.2508 12.2508 12.3672 12.3672 13.0127 13.0127 13.1315 13.1315 13.5048 13.5048 14.0782 14.0782 14.2562 14.2562 14.3083 14.3083 14.5955 14.5955 14.7900 14.7900 14.8372 14.8372 14.9857 14.9857 15.1757 15.1757 15.2256 15.2256 15.5947 15.5947 15.7213 15.7213 15.8790 15.8790 16.1033 16.1033 16.6713 16.6713 17.6963 17.6963 17.9500 17.9500 18.4427 18.4427 19.0806 19.0806 19.8797 19.8797 20.0592 20.0592 21.1394 21.1394 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 0.0000 0.0000 k = 0.0000 0.4000 0.1985 ( 3877 PWs) bands (ev): 5.6223 5.6223 6.4952 6.4952 9.2260 9.2260 9.3697 9.3697 10.1543 10.1543 10.3191 10.3191 10.4564 10.4564 10.7034 10.7034 10.7522 10.7522 10.9829 10.9829 11.0446 11.0446 11.0824 11.0824 11.1495 11.1495 11.6127 11.6127 11.8981 11.8981 12.0198 12.0198 12.3586 12.3586 12.7941 12.7941 13.1107 13.1107 13.3213 13.3213 13.9719 13.9719 14.1568 14.1568 14.3930 14.3930 14.5010 14.5010 14.6225 14.6225 14.7181 14.7181 14.9407 14.9407 15.1122 15.1122 15.2181 15.2181 15.3942 15.3942 15.5548 15.5548 15.6231 15.6231 16.5127 16.5127 16.9680 16.9680 17.7186 17.7186 17.8339 17.8339 18.1312 18.1312 18.6902 18.6902 19.5056 19.5056 20.9563 20.9563 22.4108 22.4108 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 0.9984 0.9984 0.0000 0.0000 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 0.3969 ( 3894 PWs) bands (ev): 6.1613 6.1613 6.7818 6.7818 8.9835 8.9835 9.2299 9.2299 10.2416 10.2416 10.4771 10.4771 10.5325 10.5325 10.6626 10.6626 10.9071 10.9071 11.0906 11.0906 11.2676 11.2676 11.3422 11.3422 11.5585 11.5585 11.8141 11.8141 11.9755 11.9755 12.2023 12.2023 12.3009 12.3009 12.4862 12.4862 12.6588 12.6588 12.9170 12.9170 13.8371 13.8371 13.9812 13.9812 14.0911 14.0911 14.4397 14.4397 14.5346 14.5346 14.6070 14.6070 14.7563 14.7563 14.9227 14.9227 15.1018 15.1018 15.2573 15.2573 15.5162 15.5162 15.5956 15.5956 16.8782 16.8782 16.8926 16.8926 17.5561 17.5561 17.6604 17.6604 17.8140 17.8140 18.1697 18.1697 19.8356 19.8356 20.5418 20.5418 21.2760 21.2760 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 0.0000 0.0000 k = 0.0000 0.4000 0.5954 ( 3909 PWs) bands (ev): 6.8243 6.8243 7.0148 7.0148 8.8161 8.8161 9.1300 9.1300 9.8737 9.8737 9.9596 9.9596 10.6193 10.6193 10.9570 10.9570 11.2694 11.2694 11.4532 11.4532 11.5045 11.5045 11.5576 11.5576 11.7078 11.7078 11.9765 11.9765 12.0558 12.0558 12.2055 12.2055 12.2694 12.2694 12.3414 12.3414 12.5470 12.5470 12.8151 12.8151 13.5219 13.5219 13.9378 13.9378 14.1402 14.1402 14.2496 14.2496 14.3368 14.3368 14.5235 14.5235 14.7094 14.7094 14.8606 14.8606 15.0970 15.0970 15.2028 15.2028 15.4383 15.4383 15.5324 15.5324 16.4888 16.4888 16.6165 16.6165 17.4199 17.4199 17.5577 17.5577 18.0205 18.0205 18.4016 18.4016 18.8036 18.8036 19.4096 19.4096 21.0084 21.0084 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 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 3893 PWs) bands (ev): 4.9987 4.9987 7.1661 7.1661 8.8779 8.8779 9.1185 9.1185 9.9884 9.9884 10.1904 10.1904 10.5277 10.5277 10.5497 10.5497 10.6233 10.6233 10.6844 10.6844 10.8365 10.8365 11.0735 11.0735 11.3452 11.3452 11.7412 11.7412 11.8458 11.8458 12.6175 12.6175 12.7538 12.7538 13.0038 13.0038 13.1999 13.1999 13.5539 13.5539 13.8372 13.8372 13.9365 13.9365 14.0107 14.0107 14.5045 14.5045 14.7337 14.7337 14.9504 14.9504 15.2211 15.2211 15.2811 15.2811 15.3945 15.3945 15.5344 15.5344 15.7647 15.7647 15.8449 15.8449 16.2784 16.2784 17.0305 17.0305 17.6364 17.6364 17.7838 17.7838 17.9949 17.9949 18.5183 18.5183 19.4110 19.4110 20.5423 20.5423 21.1434 21.1434 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 0.8594 0.8594 0.0000 0.0000 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 0.1985 ( 3893 PWs) bands (ev): 5.2131 5.2131 7.1438 7.1438 8.9795 8.9795 9.2532 9.2532 9.8144 9.8144 10.1750 10.1750 10.4659 10.4659 10.6456 10.6456 10.7415 10.7415 10.8944 10.8944 10.9948 10.9948 11.2148 11.2148 11.4163 11.4163 11.7899 11.7899 11.8915 11.8915 12.3357 12.3357 12.5472 12.5472 12.6546 12.6546 13.0703 13.0703 13.5553 13.5553 13.8937 13.8937 14.1240 14.1240 14.1910 14.1910 14.4272 14.4272 14.6232 14.6232 14.9157 14.9157 15.0078 15.0078 15.1542 15.1542 15.3898 15.3898 15.4452 15.4452 15.6901 15.6901 16.0411 16.0411 16.1752 16.1752 16.8458 16.8458 17.5696 17.5696 17.9842 17.9842 18.1511 18.1511 18.3809 18.3809 19.1471 19.1471 20.0345 20.0345 21.6660 21.6660 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 0.0000 0.0000 k = 0.2000 0.2000 0.3969 ( 3892 PWs) bands (ev): 5.8198 5.8198 7.0690 7.0690 9.2400 9.2400 9.3540 9.3540 9.6602 9.6602 10.1147 10.1147 10.5400 10.5400 10.7289 10.7289 10.7880 10.7880 11.0495 11.0495 11.2372 11.2372 11.3431 11.3431 11.7646 11.7646 11.9782 11.9782 12.0568 12.0568 12.1943 12.1943 12.3833 12.3833 12.7452 12.7452 12.8400 12.8400 13.0586 13.0586 13.5244 13.5244 14.1111 14.1111 14.2133 14.2133 14.4093 14.4093 14.5033 14.5033 14.7303 14.7303 14.8382 14.8382 15.1042 15.1042 15.2365 15.2365 15.3805 15.3805 15.5189 15.5189 15.7774 15.7774 16.4824 16.4824 16.5608 16.5608 17.5944 17.5944 17.6587 17.6587 17.7899 17.7899 18.4007 18.4007 19.0748 19.0748 19.7546 19.7546 20.8595 20.8595 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 0.0000 0.0000 k = 0.2000 0.2000 0.5954 ( 3901 PWs) bands (ev): 6.6255 6.6255 6.9910 6.9910 8.5927 8.5927 9.5689 9.5689 9.7090 9.7090 10.2265 10.2265 10.3892 10.3892 10.6806 10.6806 10.8862 10.8862 11.2139 11.2139 11.6672 11.6672 11.7359 11.7359 11.8963 11.8963 12.0752 12.0752 12.1849 12.1849 12.2992 12.2992 12.4301 12.4301 12.5379 12.5379 12.9930 12.9930 13.1964 13.1964 13.4199 13.4199 13.6777 13.6777 13.9066 13.9066 14.3130 14.3130 14.4019 14.4019 14.6097 14.6097 14.7488 14.7488 14.8380 14.8380 15.0171 15.0171 15.1949 15.1949 15.3021 15.3021 15.7158 15.7158 16.2613 16.2613 16.4613 16.4613 17.1072 17.1072 17.2524 17.2524 17.8992 17.8992 18.4200 18.4200 19.4020 19.4020 20.2124 20.2124 20.6613 20.6613 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 0.0213 0.0213 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 ( 3896 PWs) bands (ev): 5.6400 5.6400 6.5305 6.5305 8.8192 8.8192 9.1814 9.1814 9.9708 9.9708 10.3051 10.3051 10.5786 10.5786 10.6166 10.6166 10.7600 10.7600 10.8164 10.8164 10.9579 10.9579 11.2249 11.2249 11.2468 11.2468 11.5928 11.5928 12.1172 12.1172 12.3739 12.3739 12.4939 12.4939 12.8973 12.8973 13.0729 13.0729 13.2854 13.2854 13.7317 13.7317 13.8543 13.8543 14.0492 14.0492 14.5203 14.5203 14.6501 14.6501 14.8127 14.8127 14.8209 14.8209 15.1054 15.1054 15.3420 15.3420 15.5433 15.5433 15.7366 15.7366 15.9194 15.9194 16.3581 16.3581 16.8842 16.8842 18.0472 18.0472 18.1305 18.1305 18.6714 18.6714 19.3051 19.3051 19.3446 19.3446 20.0587 20.0587 20.7538 20.7538 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 0.0000 0.0000 k = 0.2000 0.4000 0.1985 ( 3904 PWs) bands (ev): 5.8285 5.8285 6.6462 6.6462 8.8872 8.8872 9.2711 9.2711 10.0512 10.0512 10.0883 10.0883 10.4911 10.4911 10.7017 10.7017 10.9253 10.9253 11.0610 11.0610 11.1694 11.1694 11.2008 11.2008 11.3652 11.3652 11.4953 11.4953 12.0649 12.0649 12.1848 12.1848 12.4217 12.4217 12.6579 12.6579 12.9174 12.9174 13.1337 13.1337 13.8906 13.8906 13.9929 13.9929 14.2596 14.2596 14.3817 14.3817 14.5281 14.5281 14.6699 14.6699 14.8335 14.8335 15.1464 15.1464 15.3002 15.3002 15.3947 15.3947 15.5753 15.5753 15.6901 15.6901 16.5174 16.5174 16.7657 16.7657 17.9363 17.9363 18.0417 18.0417 18.6238 18.6238 18.8918 18.8918 19.6238 19.6238 19.9650 19.9650 21.3398 21.3398 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 0.0000 0.0000 k = 0.2000 0.4000 0.3969 ( 3902 PWs) bands (ev): 6.3486 6.3486 6.9220 6.9220 9.0231 9.0231 9.3367 9.3367 9.9242 9.9242 10.0855 10.0855 10.6639 10.6639 10.9226 10.9226 10.9874 10.9874 11.1031 11.1031 11.1705 11.1705 11.4759 11.4759 11.5631 11.5631 11.7519 11.7519 11.8744 11.8744 12.0651 12.0651 12.2851 12.2851 12.3585 12.3585 12.6296 12.6296 13.0764 13.0764 13.8861 13.8861 14.0143 14.0143 14.1397 14.1397 14.4165 14.4165 14.5000 14.5000 14.5925 14.5925 14.6528 14.6528 14.7821 14.7821 15.1312 15.1312 15.1844 15.1844 15.4533 15.4533 15.6161 15.6161 16.4098 16.4098 16.5085 16.5085 17.7346 17.7346 17.8245 17.8245 18.2818 18.2818 18.9657 18.9657 19.1143 19.1143 19.3537 19.3537 21.3650 21.3650 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 0.0000 0.0000 k = 0.2000 0.4000 0.5954 ( 3900 PWs) bands (ev): 6.9789 6.9789 7.1530 7.1530 8.9991 8.9991 9.2698 9.2698 9.7748 9.7748 9.9167 9.9167 10.7025 10.7025 10.9307 10.9307 11.0990 11.0990 11.3113 11.3113 11.4149 11.4149 11.5319 11.5319 11.7111 11.7111 11.7973 11.7973 11.9194 11.9194 12.2203 12.2203 12.3015 12.3015 12.5021 12.5021 12.7169 12.7169 12.8772 12.8772 13.5358 13.5358 13.8017 13.8017 14.1139 14.1139 14.1805 14.1805 14.3453 14.3453 14.4229 14.4229 14.6655 14.6655 14.8107 14.8107 15.0187 15.0187 15.1140 15.1140 15.2393 15.2393 15.4784 15.4784 16.0693 16.0693 16.1456 16.1456 17.5695 17.5695 17.7310 17.7310 17.8139 17.8139 18.4908 18.4908 19.0522 19.0522 19.6177 19.6177 21.8692 21.8692 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 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 3884 PWs) bands (ev): 6.2087 6.2087 6.7184 6.7184 8.1037 8.1037 8.4746 8.4746 10.1509 10.1509 10.3890 10.3890 10.7453 10.7453 10.7822 10.7822 10.8899 10.8899 10.9714 10.9714 11.0018 11.0018 11.0169 11.0169 11.7338 11.7338 11.9369 11.9369 12.3559 12.3559 12.4860 12.4860 12.6996 12.6996 12.7837 12.7837 12.9462 12.9462 13.0583 13.0583 13.5181 13.5181 13.5595 13.5595 13.9738 13.9738 14.3198 14.3198 14.3954 14.3954 14.5177 14.5177 14.5509 14.5509 14.6348 14.6348 14.9213 14.9213 15.1198 15.1198 15.8392 15.8392 15.9121 15.9121 16.9054 16.9054 17.1571 17.1571 18.0290 18.0290 18.2268 18.2268 19.4212 19.4212 19.6384 19.6384 20.2336 20.2336 20.2846 20.2846 20.7983 20.7983 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 0.0006 0.0006 0.0000 0.0000 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 0.1985 ( 3889 PWs) bands (ev): 6.3729 6.3729 6.8315 6.8315 8.3044 8.3044 8.6512 8.6512 10.2513 10.2513 10.3671 10.3671 10.5633 10.5633 10.6619 10.6619 10.8490 10.8490 11.1145 11.1145 11.1353 11.1353 11.1777 11.1777 11.6528 11.6528 11.9176 11.9176 12.1418 12.1418 12.2826 12.2826 12.5744 12.5744 12.6180 12.6180 12.7191 12.7191 13.0716 13.0716 13.6608 13.6608 13.7684 13.7684 14.0400 14.0400 14.1128 14.1128 14.4012 14.4012 14.5377 14.5377 14.7692 14.7692 14.8993 14.8993 14.9977 14.9977 15.2113 15.2113 15.6581 15.6581 15.7519 15.7519 16.5806 16.5806 16.6803 16.6803 18.0121 18.0121 18.0549 18.0549 19.4514 19.4514 19.6066 19.6066 19.9147 19.9147 20.1646 20.1646 20.9635 20.9635 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 0.0000 0.0000 k = 0.4000 0.4000 0.3969 ( 3907 PWs) bands (ev): 6.8155 6.8155 7.1212 7.1212 8.8315 8.8315 9.0880 9.0880 9.9150 9.9150 10.0405 10.0405 10.6666 10.6666 10.8878 10.8878 10.9261 10.9261 11.0680 11.0680 11.4265 11.4265 11.4775 11.4775 11.5464 11.5464 11.7620 11.7620 11.8849 11.8849 11.9871 11.9871 12.2408 12.2408 12.4660 12.4660 12.6882 12.6882 13.2049 13.2049 13.7304 13.7304 13.8010 13.8010 14.1033 14.1033 14.2128 14.2128 14.3966 14.3966 14.5673 14.5673 14.6673 14.6673 14.7379 14.7379 15.0180 15.0180 15.1005 15.1005 15.3965 15.3965 15.4968 15.4968 15.9070 15.9070 16.0530 16.0530 17.8435 17.8435 17.9067 17.9067 18.4767 18.4767 18.5664 18.5664 19.6672 19.6672 20.6755 20.6755 20.8437 20.8437 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 0.0000 0.0000 k = 0.4000 0.4000 0.5954 ( 3920 PWs) bands (ev): 7.3206 7.3206 7.4105 7.4105 9.3149 9.3149 9.3533 9.3533 9.6280 9.6280 9.6660 9.6660 10.6439 10.6439 10.8215 10.8215 11.0794 11.0794 11.3370 11.3370 11.5372 11.5372 11.5956 11.5956 11.6599 11.6599 11.7327 11.7327 11.8056 11.8056 12.0762 12.0762 12.3969 12.3969 12.5161 12.5161 12.7632 12.7632 12.9923 12.9923 13.7063 13.7063 13.7732 13.7732 13.9343 13.9343 13.9915 13.9915 14.1714 14.1714 14.2138 14.2138 14.4056 14.4056 14.5883 14.5883 14.9736 14.9736 15.0062 15.0062 15.0987 15.0987 15.1968 15.1968 15.4887 15.4887 15.5273 15.5273 17.8055 17.8055 17.8931 17.8931 17.9472 17.9472 18.0759 18.0759 20.2198 20.2198 21.0514 21.0514 21.6282 21.6282 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 0.0000 0.0000 the Fermi energy is 17.0551 ev ! total energy = -414.06020158 Ry Harris-Foulkes estimate = -414.06020158 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 83.00962653 Ry hartree contribution = 35.69411835 Ry xc contribution = -154.99005787 Ry ewald contribution = -377.77375852 Ry smearing contrib. (-TS) = -0.00013006 Ry convergence has been achieved in 10 iterations Writing output data file SiPt3.save init_run : 3.87s CPU 4.01s WALL ( 1 calls) electrons : 90.90s CPU 92.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 2.94s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 79.06s CPU 79.98s WALL ( 11 calls) sum_band : 10.62s CPU 10.76s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 1.17s CPU 1.19s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 552 calls) cegterg : 77.76s CPU 78.62s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.38s CPU 2.37s WALL ( 264 calls) addusdens : 0.53s CPU 0.53s WALL ( 11 calls) Called by *egterg: h_psi : 45.46s CPU 46.29s WALL ( 1166 calls) s_psi : 4.66s CPU 4.67s WALL ( 1166 calls) g_psi : 0.03s CPU 0.03s WALL ( 878 calls) cdiaghg : 25.05s CPU 25.07s WALL ( 1118 calls) cegterg:over : 2.42s CPU 2.46s WALL ( 878 calls) cegterg:upda : 1.14s CPU 1.09s WALL ( 878 calls) cegterg:last : 0.46s CPU 0.56s WALL ( 288 calls) cdiaghg:chol : 0.96s CPU 0.94s WALL ( 1118 calls) cdiaghg:inve : 0.70s CPU 0.68s WALL ( 1118 calls) cdiaghg:para : 1.71s CPU 1.59s WALL ( 2236 calls) Called by h_psi: h_psi:vloc : 38.72s CPU 39.49s WALL ( 1166 calls) h_psi:vnl : 6.67s CPU 6.76s WALL ( 1166 calls) add_vuspsi : 3.56s CPU 3.63s WALL ( 1166 calls) General routines calbec : 4.08s CPU 4.09s WALL ( 1430 calls) fft : 0.16s CPU 0.17s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 43.76s CPU 44.58s WALL ( 309248 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 32.95s CPU 33.78s WALL ( 309671 calls) PWSCF : 1m40.20s CPU 1m46.42s WALL This run was terminated on: 9:23:37 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=