Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:41 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 58 24 6 4820 1244 184 Max 59 25 7 4835 1263 197 Sum 2121 869 241 173747 45091 6923 bravais-lattice index = 14 lattice parameter (alat) = 7.8537 a.u. unit-cell volume = 1142.2829 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 7.853701 celldm(2)= 1.000000 celldm(3)= 2.358037 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 2.358037 ) 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 0.424082 ) 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1413605), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1413605), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1413605), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1413605), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1413605), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1413605), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1413605), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1413605), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1413605), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1413605), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 173747 G-vectors FFT dimensions: ( 54, 54, 125) Smooth grid: 45091 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 328, 94) NL pseudopotentials 0.85 Mb ( 164, 340) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 4835) G-vector shells 0.02 Mb ( 2330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 328, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.98 Mb ( 340, 2, 94) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 77.98896, renormalised to 78.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 13.6 secs total energy = -473.31443029 Ry Harris-Foulkes estimate = -474.37437254 Ry estimated scf accuracy < 1.38217557 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 4.7 total cpu time spent up to now is 23.4 secs total energy = -472.32767059 Ry Harris-Foulkes estimate = -476.11001107 Ry estimated scf accuracy < 14.45144649 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 5.2 total cpu time spent up to now is 33.1 secs total energy = -473.63151109 Ry Harris-Foulkes estimate = -474.66288905 Ry estimated scf accuracy < 4.75492300 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 3.5 total cpu time spent up to now is 39.6 secs total energy = -474.13195924 Ry Harris-Foulkes estimate = -474.15638098 Ry estimated scf accuracy < 0.10502311 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 8.0 total cpu time spent up to now is 50.0 secs total energy = -474.15707625 Ry Harris-Foulkes estimate = -474.16035134 Ry estimated scf accuracy < 0.00809849 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 6.5 total cpu time spent up to now is 59.2 secs total energy = -474.15821646 Ry Harris-Foulkes estimate = -474.15893045 Ry estimated scf accuracy < 0.00157718 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 4.3 total cpu time spent up to now is 67.0 secs total energy = -474.15846626 Ry Harris-Foulkes estimate = -474.15869185 Ry estimated scf accuracy < 0.00050919 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 2.5 total cpu time spent up to now is 73.4 secs total energy = -474.15856533 Ry Harris-Foulkes estimate = -474.15866736 Ry estimated scf accuracy < 0.00051263 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 1.2 total cpu time spent up to now is 78.3 secs total energy = -474.15861911 Ry Harris-Foulkes estimate = -474.15862200 Ry estimated scf accuracy < 0.00001939 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 3.8 total cpu time spent up to now is 85.6 secs total energy = -474.15862410 Ry Harris-Foulkes estimate = -474.15862475 Ry estimated scf accuracy < 0.00000445 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 1.5 total cpu time spent up to now is 90.6 secs total energy = -474.15862445 Ry Harris-Foulkes estimate = -474.15862446 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 4.0 total cpu time spent up to now is 100.0 secs total energy = -474.15862451 Ry Harris-Foulkes estimate = -474.15862452 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-11, avg # of iterations = 1.1 total cpu time spent up to now is 104.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5651 PWs) bands (ev): -28.5778 -28.5778 -28.5775 -28.5775 -9.5858 -9.5858 -9.5812 -9.5812 -8.1949 -8.1949 -8.1808 -8.1808 -8.1108 -8.1108 -8.1101 -8.1101 1.8529 1.8529 3.4619 3.4619 4.5504 4.5504 5.9507 5.9507 6.9029 6.9029 7.1170 7.1170 7.4268 7.4268 7.4465 7.4465 7.5347 7.5347 8.0675 8.0675 8.2636 8.2636 8.3514 8.3514 8.6410 8.6410 9.2639 9.2639 9.3097 9.3097 9.3447 9.3447 9.3959 9.3959 10.1242 10.1242 10.3938 10.3938 10.4963 10.4963 10.7167 10.7167 10.9720 10.9720 11.4959 11.4959 11.9786 11.9786 12.3375 12.3375 12.6731 12.6731 13.0410 13.0410 13.1579 13.1579 13.2175 13.2175 14.3286 14.3286 14.9579 14.9579 15.0318 15.0318 15.2239 15.2239 15.5132 15.5132 15.7983 15.7983 15.8288 15.8288 16.2137 16.2137 16.2578 16.2578 17.0410 17.0410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1414 ( 5643 PWs) bands (ev): -28.5777 -28.5777 -28.5775 -28.5775 -9.5847 -9.5847 -9.5823 -9.5823 -8.1915 -8.1915 -8.1843 -8.1843 -8.1110 -8.1110 -8.1099 -8.1099 1.9074 1.9074 3.2466 3.2466 4.7987 4.7987 5.9541 5.9541 6.8397 6.8397 7.1250 7.1250 7.2143 7.2143 7.4255 7.4255 7.7198 7.7198 8.0062 8.0062 8.3512 8.3512 8.3956 8.3956 8.7333 8.7333 9.1183 9.1183 9.2966 9.2966 9.3037 9.3037 9.5081 9.5081 9.9982 9.9982 10.0902 10.0902 10.5372 10.5372 10.8237 10.8237 10.8462 10.8462 12.0040 12.0040 12.1162 12.1162 12.6151 12.6151 12.6658 12.6658 12.8461 12.8461 12.9847 12.9847 13.2369 13.2369 14.2247 14.2247 14.5444 14.5444 15.0544 15.0544 15.1834 15.1834 15.3508 15.3508 15.6568 15.6568 16.0341 16.0341 16.6176 16.6176 16.6376 16.6376 16.8446 16.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1429-0.0000 ( 5645 PWs) bands (ev): -28.5771 -28.5771 -28.5768 -28.5768 -9.5891 -9.5891 -9.5850 -9.5850 -8.1960 -8.1960 -8.1835 -8.1835 -8.1196 -8.1196 -8.1188 -8.1188 2.0280 2.0280 3.6081 3.6081 4.6236 4.6236 5.7353 5.7353 7.0358 7.0358 7.1889 7.1889 7.4760 7.4760 7.5104 7.5104 7.6765 7.6765 8.1333 8.1333 8.2337 8.2337 8.4519 8.4519 8.6628 8.6628 9.0432 9.0432 9.2587 9.2587 9.4680 9.4680 9.5294 9.5294 10.0042 10.0042 10.2278 10.2278 10.3626 10.3626 10.4999 10.4999 10.8707 10.8707 11.4834 11.4834 11.7006 11.7006 12.2066 12.2066 12.3561 12.3561 12.5939 12.5939 12.8699 12.8699 13.7964 13.7964 13.9413 13.9413 14.8612 14.8612 15.1758 15.1758 15.3806 15.3806 15.4394 15.4394 15.6601 15.6601 15.9561 15.9561 16.1347 16.1347 16.3248 16.3248 17.1175 17.1175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1429 0.1414 ( 5649 PWs) bands (ev): -28.5770 -28.5770 -28.5768 -28.5768 -9.5883 -9.5883 -9.5858 -9.5858 -8.1931 -8.1931 -8.1866 -8.1866 -8.1197 -8.1197 -8.1187 -8.1187 2.0764 2.0764 3.4115 3.4115 4.8518 4.8518 5.7246 5.7246 6.9647 6.9647 7.1900 7.1900 7.2902 7.2902 7.5533 7.5533 7.7982 7.7982 8.0671 8.0671 8.3668 8.3668 8.4976 8.4976 8.7501 8.7501 8.9673 8.9673 9.2032 9.2032 9.3924 9.3924 9.4971 9.4971 9.9022 9.9022 10.0969 10.0969 10.3700 10.3700 10.6683 10.6683 10.8803 10.8803 11.6689 11.6689 11.8072 11.8072 12.1999 12.1999 12.3922 12.3922 12.5605 12.5605 12.8726 12.8726 13.7791 13.7791 14.0685 14.0685 14.5290 14.5290 14.9704 14.9704 15.2828 15.2828 15.4460 15.4460 15.6789 15.6789 15.8133 15.8133 16.4330 16.4330 16.5538 16.5538 17.0729 17.0729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2857-0.0000 ( 5625 PWs) bands (ev): -28.5755 -28.5755 -28.5753 -28.5753 -9.5968 -9.5968 -9.5938 -9.5938 -8.2031 -8.2031 -8.1954 -8.1954 -8.1335 -8.1335 -8.1326 -8.1326 2.5249 2.5249 4.0098 4.0098 4.6766 4.6766 5.2093 5.2093 7.3175 7.3175 7.5103 7.5103 7.6099 7.6099 7.7353 7.7353 7.9104 7.9104 8.2150 8.2150 8.3088 8.3088 8.5186 8.5186 8.7770 8.7770 8.9835 8.9835 9.1800 9.1800 9.3488 9.3488 9.6351 9.6351 9.6747 9.6747 9.8881 9.8881 10.1044 10.1044 10.3649 10.3649 10.6468 10.6468 11.0049 11.0049 11.3829 11.3829 11.5047 11.5047 11.6119 11.6119 12.5128 12.5128 12.8974 12.8974 12.9433 12.9433 14.1759 14.1759 14.6518 14.6518 14.7107 14.7107 14.7985 14.7985 16.1088 16.1088 16.1444 16.1444 16.2660 16.2660 16.4287 16.4287 16.6898 16.6898 16.7898 16.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2857 0.1414 ( 5617 PWs) bands (ev): -28.5755 -28.5755 -28.5753 -28.5753 -9.5964 -9.5964 -9.5942 -9.5942 -8.2015 -8.2015 -8.1970 -8.1970 -8.1336 -8.1336 -8.1324 -8.1324 2.5588 2.5588 3.8534 3.8534 4.8886 4.8886 5.1382 5.1382 7.2773 7.2773 7.4048 7.4048 7.5780 7.5780 7.8153 7.8153 7.9330 7.9330 8.2480 8.2480 8.4054 8.4054 8.5905 8.5905 8.7414 8.7414 8.9724 8.9724 9.0300 9.0300 9.2816 9.2816 9.4848 9.4848 9.8534 9.8534 9.9645 9.9645 10.1386 10.1386 10.3927 10.3927 10.7686 10.7686 11.0190 11.0190 11.3349 11.3349 11.5439 11.5439 11.5689 11.5689 12.3307 12.3307 12.6168 12.6168 13.5717 13.5717 13.8535 13.8535 14.1239 14.1239 15.0194 15.0194 15.3043 15.3043 15.5353 15.5353 16.2207 16.2207 16.3148 16.3148 16.4789 16.4789 16.6509 16.6509 17.0822 17.0822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 5642 PWs) bands (ev): -28.5742 -28.5742 -28.5742 -28.5742 -9.6028 -9.6028 -9.6017 -9.6017 -8.2133 -8.2133 -8.2109 -8.2109 -8.1385 -8.1385 -8.1378 -8.1378 3.2618 3.2618 4.1013 4.1013 4.5328 4.5328 4.9243 4.9243 7.4909 7.4909 7.6298 7.6298 7.9082 7.9082 7.9943 7.9943 8.0782 8.0782 8.2679 8.2679 8.4207 8.4207 8.5420 8.5420 8.9438 8.9438 9.0230 9.0230 9.2053 9.2053 9.2660 9.2660 9.4284 9.4284 9.7614 9.7614 9.8569 9.8569 9.9685 9.9685 10.2882 10.2882 10.3248 10.3248 10.4624 10.4624 10.6557 10.6557 10.8851 10.8851 10.9045 10.9045 12.6711 12.6711 13.0239 13.0239 13.2165 13.2165 13.4407 13.4407 13.9088 13.9088 13.9802 13.9802 15.5485 15.5485 16.2074 16.2074 16.2829 16.2829 16.4573 16.4573 16.8208 16.8208 16.9651 16.9651 17.0728 17.0728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.5151 0.5151 0.0000 0.0000 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 0.4286 0.1414 ( 5633 PWs) bands (ev): -28.5742 -28.5742 -28.5742 -28.5742 -9.6027 -9.6027 -9.6018 -9.6018 -8.2130 -8.2130 -8.2114 -8.2114 -8.1384 -8.1384 -8.1377 -8.1377 3.2811 3.2811 4.0801 4.0801 4.5425 4.5425 4.9084 4.9084 7.4601 7.4601 7.5290 7.5290 7.8278 7.8278 7.8787 7.8787 8.2923 8.2923 8.3888 8.3888 8.4917 8.4917 8.5653 8.5653 8.9336 8.9336 8.9981 8.9981 9.1538 9.1538 9.3135 9.3135 9.4483 9.4483 9.7688 9.7688 9.9242 9.9242 9.9827 9.9827 10.1471 10.1471 10.2858 10.2858 10.6510 10.6510 10.7728 10.7728 10.8520 10.8520 10.9622 10.9622 12.0695 12.0695 12.7228 12.7228 12.9435 12.9435 13.5042 13.5042 14.2615 14.2615 14.7896 14.7896 15.8457 15.8457 15.9217 15.9217 16.1873 16.1873 16.6224 16.6224 16.9843 16.9843 17.0324 17.0325 17.1481 17.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1429-0.0000 ( 5626 PWs) bands (ev): -28.5764 -28.5764 -28.5761 -28.5761 -9.5922 -9.5922 -9.5886 -9.5886 -8.1960 -8.1960 -8.1848 -8.1848 -8.1291 -8.1291 -8.1283 -8.1283 2.1979 2.1979 3.7473 3.7473 4.6914 4.6914 5.6227 5.6227 7.0039 7.0039 7.2907 7.2907 7.5081 7.5081 7.6224 7.6224 7.7673 7.7673 8.1268 8.1268 8.2253 8.2253 8.6135 8.6135 8.6907 8.6907 9.0078 9.0078 9.2198 9.2198 9.4425 9.4425 9.6470 9.6470 9.8354 9.8354 9.9966 9.9966 10.1982 10.1982 10.5776 10.5776 10.7422 10.7422 11.3067 11.3067 11.5475 11.5475 11.8814 11.8814 12.2029 12.2029 12.5632 12.5632 13.1406 13.1406 13.6142 13.6142 13.7800 13.7800 14.2474 14.2474 15.0027 15.0027 15.3855 15.3855 15.6190 15.6190 15.7887 15.7887 15.8840 15.8840 16.2247 16.2247 16.9994 16.9994 17.2661 17.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1429 0.1414 ( 5649 PWs) bands (ev): -28.5763 -28.5763 -28.5762 -28.5762 -9.5915 -9.5915 -9.5893 -9.5893 -8.1934 -8.1934 -8.1876 -8.1876 -8.1291 -8.1291 -8.1282 -8.1282 2.2411 2.2411 3.5664 3.5664 4.9014 4.9014 5.6223 5.6223 6.8720 6.8720 7.2723 7.2723 7.4403 7.4403 7.6437 7.6437 7.8619 7.8619 8.0981 8.0981 8.3569 8.3569 8.6345 8.6345 8.7537 8.7537 8.9448 8.9448 9.2335 9.2335 9.2900 9.2900 9.4806 9.4806 9.8832 9.8832 9.9802 9.9802 10.1681 10.1681 10.7347 10.7347 10.8438 10.8438 11.3528 11.3528 11.6431 11.6431 11.9060 11.9060 12.1660 12.1660 12.5380 12.5380 12.9203 12.9203 13.7208 13.7208 13.9613 13.9613 14.4184 14.4184 14.7428 14.7428 14.9540 14.9540 15.4727 15.4727 15.6502 15.6502 16.1614 16.1614 16.5539 16.5539 16.9548 16.9548 17.1330 17.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8105 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2857-0.0000 ( 5628 PWs) bands (ev): -28.5749 -28.5749 -28.5747 -28.5747 -9.5994 -9.5994 -9.5970 -9.5970 -8.2007 -8.2007 -8.1938 -8.1938 -8.1444 -8.1444 -8.1437 -8.1437 2.6811 2.6811 4.1260 4.1260 4.7483 4.7483 5.2181 5.2181 7.1204 7.1204 7.5669 7.5669 7.6021 7.6021 7.7768 7.7768 7.9523 7.9523 8.1523 8.1523 8.4047 8.4047 8.6738 8.6738 8.8771 8.8771 9.0293 9.0293 9.1608 9.1608 9.2358 9.2358 9.5366 9.5366 9.6406 9.6406 9.7987 9.7987 10.0303 10.0303 10.4382 10.4382 10.6603 10.6603 10.8799 10.8799 11.2998 11.2998 11.4641 11.4641 11.8974 11.8974 12.1464 12.1464 12.7474 12.7474 13.1089 13.1089 13.6593 13.6593 14.1189 14.1189 14.3269 14.3269 14.9058 14.9058 16.0624 16.0624 16.2178 16.2178 16.4119 16.4119 16.4791 16.4791 16.9125 16.9125 17.2017 17.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2857 0.1414 ( 5617 PWs) bands (ev): -28.5748 -28.5748 -28.5747 -28.5747 -9.5990 -9.5990 -9.5974 -9.5974 -8.1992 -8.1992 -8.1954 -8.1954 -8.1445 -8.1445 -8.1435 -8.1435 2.7114 2.7114 3.9781 3.9781 4.9467 4.9467 5.1725 5.1725 7.0110 7.0110 7.4099 7.4099 7.7378 7.7378 7.7963 7.7963 7.9828 7.9828 8.2113 8.2113 8.4722 8.4722 8.6633 8.6633 8.8093 8.8093 9.0143 9.0143 9.1093 9.1093 9.2261 9.2261 9.4375 9.4375 9.7524 9.7524 9.9003 9.9003 9.9788 9.9788 10.5336 10.5336 10.7533 10.7533 10.9143 10.9143 11.2575 11.2575 11.4640 11.4640 11.7766 11.7766 12.2053 12.2053 12.4490 12.4490 13.4260 13.4260 13.7052 13.7052 13.9521 13.9521 14.3915 14.3915 14.7911 14.7911 15.5668 15.5668 16.2760 16.2760 16.5417 16.5417 16.7085 16.7085 17.0771 17.0771 17.2636 17.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8934 0.8934 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4286-0.0000 ( 5639 PWs) bands (ev): -28.5736 -28.5736 -28.5736 -28.5736 -9.6055 -9.6055 -9.6041 -9.6041 -8.2102 -8.2102 -8.2080 -8.2080 -8.1501 -8.1501 -8.1485 -8.1485 3.3993 3.3993 4.2142 4.2142 4.6084 4.6084 4.9584 4.9584 7.3355 7.3355 7.5716 7.5716 7.7438 7.7438 7.9119 7.9119 8.0386 8.0386 8.3716 8.3716 8.5211 8.5211 8.6228 8.6228 8.9331 8.9331 9.0778 9.0778 9.2285 9.2285 9.3031 9.3031 9.4263 9.4263 9.7077 9.7077 9.8437 9.8437 10.0333 10.0333 10.2191 10.2191 10.4003 10.4003 10.5982 10.5982 10.6707 10.6707 10.9555 10.9555 11.1647 11.1647 12.3227 12.3227 12.6958 12.6958 13.0461 13.0461 13.2088 13.2088 13.6232 13.6232 13.7234 13.7234 15.1813 15.1813 15.6851 15.6851 16.6438 16.6438 16.8926 16.8926 17.0027 17.0027 17.1836 17.1836 17.2401 17.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.4286 0.1414 ( 5631 PWs) bands (ev): -28.5736 -28.5736 -28.5736 -28.5736 -9.6055 -9.6055 -9.6042 -9.6042 -8.2100 -8.2100 -8.2084 -8.2084 -8.1499 -8.1499 -8.1484 -8.1484 3.4161 3.4161 4.1856 4.1856 4.6309 4.6309 4.9502 4.9502 7.2479 7.2479 7.5495 7.5495 7.6264 7.6264 7.8906 7.8906 8.2594 8.2594 8.4406 8.4406 8.5259 8.5259 8.6252 8.6252 8.8518 8.8518 9.1351 9.1351 9.2608 9.2608 9.3221 9.3221 9.4783 9.4783 9.7028 9.7028 9.8600 9.8600 9.9748 9.9748 10.1797 10.1797 10.3693 10.3693 10.6650 10.6650 10.7890 10.7890 10.9532 10.9532 11.2202 11.2202 11.9521 11.9521 12.4128 12.4128 12.9168 12.9168 13.2166 13.2166 13.9089 13.9089 14.2388 14.2388 15.1583 15.1583 15.5852 15.5852 16.3819 16.3819 16.7469 16.7469 16.9431 16.9431 17.2044 17.2044 17.3633 17.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.2857-0.0000 ( 5642 PWs) bands (ev): -28.5734 -28.5734 -28.5733 -28.5733 -9.6058 -9.6058 -9.6043 -9.6043 -8.1980 -8.1980 -8.1930 -8.1930 -8.1658 -8.1658 -8.1651 -8.1651 3.1259 3.1259 4.4306 4.4306 4.8663 4.8663 5.1093 5.1093 6.8706 6.8706 7.4046 7.4046 7.5491 7.5491 7.9639 7.9639 8.0736 8.0736 8.3636 8.3636 8.4896 8.4896 8.8084 8.8084 8.8619 8.8619 9.0872 9.0872 9.1649 9.1649 9.2207 9.2207 9.3698 9.3698 9.6895 9.6895 9.7807 9.7807 10.0876 10.0876 10.3601 10.3601 10.7120 10.7120 10.9302 10.9302 11.1823 11.1823 11.3394 11.3394 11.5726 11.5726 11.8917 11.8917 12.3358 12.3358 12.7792 12.7792 12.9666 12.9666 13.6778 13.6778 13.8873 13.8873 14.2328 14.2328 15.2399 15.2399 16.5664 16.5664 16.8294 16.8294 17.1639 17.1639 17.2815 17.2815 17.5919 17.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 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 = 0.2857 0.2857 0.1414 ( 5628 PWs) bands (ev): -28.5734 -28.5734 -28.5733 -28.5733 -9.6055 -9.6055 -9.6046 -9.6046 -8.1970 -8.1970 -8.1941 -8.1941 -8.1657 -8.1657 -8.1650 -8.1650 3.1470 3.1470 4.2996 4.2996 5.0339 5.0339 5.1100 5.1100 6.7008 6.7008 7.3936 7.3936 7.5819 7.5819 8.0100 8.0100 8.1643 8.1643 8.2949 8.2949 8.5049 8.5049 8.7319 8.7319 8.7719 8.7719 9.0926 9.0926 9.2411 9.2411 9.2982 9.2982 9.4851 9.4851 9.6811 9.6811 9.8304 9.8304 9.9895 9.9895 10.3790 10.3790 10.8083 10.8083 10.9670 10.9670 11.0869 11.0869 11.3098 11.3098 11.5072 11.5072 11.8194 11.8194 12.3611 12.3611 12.7765 12.7765 13.3783 13.3783 13.5900 13.5900 13.7407 13.7407 13.9834 13.9834 15.2873 15.2873 16.4223 16.4223 16.9494 16.9494 17.1497 17.1497 17.1808 17.1808 17.4123 17.4123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4572 0.4572 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 = 0.2857 0.4286-0.0000 ( 5624 PWs) bands (ev): -28.5722 -28.5722 -28.5722 -28.5722 -9.6115 -9.6115 -9.6100 -9.6100 -8.2034 -8.2034 -8.2015 -8.2015 -8.1745 -8.1745 -8.1727 -8.1727 3.7844 3.7844 4.5034 4.5034 4.7829 4.7829 4.9889 4.9889 6.9368 6.9368 7.2491 7.2491 7.4179 7.4179 7.7157 7.7157 8.2289 8.2289 8.5226 8.5226 8.7112 8.7112 8.8118 8.8118 9.0508 9.0508 9.1468 9.1468 9.3207 9.3207 9.3626 9.3626 9.5515 9.5515 9.7148 9.7148 9.8215 9.8215 10.1885 10.1885 10.2797 10.2797 10.5307 10.5307 10.7790 10.7790 10.9156 10.9156 11.0618 11.0618 11.3300 11.3300 11.6535 11.6535 12.1263 12.1263 12.3972 12.3972 12.7549 12.7549 13.0613 13.0613 13.2066 13.2066 14.3077 14.3077 14.7204 14.7204 17.0731 17.0731 17.3759 17.3759 17.4483 17.4483 17.6162 17.6162 17.6978 17.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.4286 0.1414 ( 5627 PWs) bands (ev): -28.5722 -28.5722 -28.5722 -28.5722 -9.6115 -9.6115 -9.6100 -9.6100 -8.2034 -8.2034 -8.2017 -8.2017 -8.1744 -8.1744 -8.1727 -8.1727 3.7943 3.7943 4.4580 4.4580 4.8193 4.8193 5.0147 5.0147 6.8162 6.8162 7.2212 7.2212 7.4689 7.4689 7.7347 7.7347 8.3010 8.3010 8.5478 8.5478 8.6641 8.6641 8.7766 8.7766 9.0205 9.0205 9.1708 9.1708 9.3218 9.3218 9.4701 9.4701 9.5914 9.5914 9.7395 9.7395 9.8886 9.8886 10.0304 10.0304 10.2913 10.2913 10.3727 10.3727 10.7835 10.7835 10.9772 10.9772 11.0802 11.0802 11.4803 11.4803 11.6151 11.6151 11.9290 11.9290 12.4157 12.4157 12.7135 12.7135 13.1676 13.1676 13.4029 13.4029 14.2730 14.2730 14.7714 14.7714 16.6230 16.6230 16.9348 16.9348 17.4133 17.4133 17.5178 17.5178 17.7267 17.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.4286-0.0000 ( 5638 PWs) bands (ev): -28.5712 -28.5712 -28.5711 -28.5711 -9.6163 -9.6163 -9.6154 -9.6154 -8.1997 -8.1997 -8.1983 -8.1983 -8.1912 -8.1912 -8.1904 -8.1904 4.3226 4.3226 4.7914 4.7914 4.8219 4.8219 4.9090 4.9090 6.6551 6.6551 6.8285 6.8285 7.2932 7.2932 7.4249 7.4249 8.5045 8.5045 8.6334 8.6334 8.8302 8.8302 8.8820 8.8820 9.3087 9.3087 9.3580 9.3580 9.4036 9.4036 9.6158 9.6158 9.6367 9.6367 9.8458 9.8458 9.8683 9.8683 10.2395 10.2395 10.3388 10.3388 10.6203 10.6203 10.7010 10.7010 10.9528 10.9528 11.1954 11.1954 11.2665 11.2665 11.5038 11.5038 11.6455 11.6455 11.9278 11.9278 12.1947 12.1947 12.4645 12.4645 12.6710 12.6710 13.9337 13.9337 14.1401 14.1401 17.3653 17.3653 17.4817 17.4817 17.7253 17.7253 17.8662 17.8662 18.1769 18.1769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9702 0.9702 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 = 0.4286 0.4286 0.1414 ( 5617 PWs) bands (ev): -28.5711 -28.5711 -28.5711 -28.5711 -9.6163 -9.6163 -9.6154 -9.6154 -8.1996 -8.1996 -8.1980 -8.1980 -8.1912 -8.1912 -8.1907 -8.1907 4.3232 4.3232 4.7637 4.7637 4.7958 4.7958 4.9763 4.9763 6.6134 6.6134 6.8566 6.8566 7.3172 7.3172 7.4051 7.4051 8.5373 8.5373 8.6271 8.6271 8.7682 8.7682 8.9059 8.9059 9.2866 9.2866 9.3220 9.3220 9.4313 9.4313 9.5352 9.5352 9.7198 9.7198 9.7937 9.7937 9.9968 9.9968 10.1306 10.1306 10.3414 10.3414 10.4848 10.4848 10.7121 10.7121 10.9990 10.9990 11.2305 11.2305 11.3310 11.3310 11.5071 11.5071 11.6556 11.6556 11.8973 11.8973 12.2337 12.2337 12.5862 12.5862 12.7781 12.7781 13.9190 13.9190 14.1550 14.1550 16.9411 16.9411 17.0410 17.0410 17.7224 17.7224 17.7924 17.7924 18.1203 18.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 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 13.9810 ev ! total energy = -474.15862451 Ry Harris-Foulkes estimate = -474.15862452 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.89256573 Ry hartree contribution = 52.15079496 Ry xc contribution = -155.99251270 Ry ewald contribution = -391.20919805 Ry smearing contrib. (-TS) = -0.00027445 Ry convergence has been achieved in 13 iterations Writing output data file YxSiPtx2.save init_run : 3.12s CPU 4.14s WALL ( 1 calls) electrons : 93.29s CPU 97.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 2.56s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 77.48s CPU 78.44s WALL ( 13 calls) sum_band : 12.63s CPU 14.32s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.11s WALL ( 14 calls) newd : 3.11s CPU 4.87s WALL ( 14 calls) mix_rho : 0.07s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.27s WALL ( 540 calls) cegterg : 73.07s CPU 73.91s WALL ( 260 calls) Called by sum_band: sum_band:bec : 3.01s CPU 3.00s WALL ( 260 calls) addusdens : 1.91s CPU 3.53s WALL ( 13 calls) Called by *egterg: h_psi : 39.53s CPU 40.28s WALL ( 1257 calls) s_psi : 5.70s CPU 5.74s WALL ( 1257 calls) g_psi : 0.11s CPU 0.09s WALL ( 977 calls) cdiaghg : 21.73s CPU 21.96s WALL ( 1237 calls) cegterg:over : 3.21s CPU 3.16s WALL ( 977 calls) cegterg:upda : 2.37s CPU 2.48s WALL ( 977 calls) cegterg:last : 0.78s CPU 0.78s WALL ( 260 calls) cdiaghg:chol : 1.33s CPU 1.33s WALL ( 1237 calls) cdiaghg:inve : 0.95s CPU 0.97s WALL ( 1237 calls) cdiaghg:para : 1.86s CPU 1.80s WALL ( 2474 calls) Called by h_psi: h_psi:vloc : 28.13s CPU 28.71s WALL ( 1257 calls) h_psi:vnl : 11.26s CPU 11.43s WALL ( 1257 calls) add_vuspsi : 6.29s CPU 6.31s WALL ( 1257 calls) General routines calbec : 6.75s CPU 6.91s WALL ( 1517 calls) fft : 0.28s CPU 0.25s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 30.39s CPU 30.80s WALL ( 334304 calls) interpolate : 0.10s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 11.31s CPU 11.60s WALL ( 334830 calls) PWSCF : 1m41.02s CPU 1m47.99s WALL This run was terminated on: 21: 8:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=