Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:10: 6 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 21 6 1531 419 68 Max 50 22 7 1536 432 73 Sum 1793 777 233 55245 15317 2497 bravais-lattice index = 14 lattice parameter (alat) = 7.2509 a.u. unit-cell volume = 363.2338 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 46.0000 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)= 7.250879 celldm(2)= 1.000000 celldm(3)= 0.952828 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 0.952828 ) 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 1.049508 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Ni 10.00 58.69340 Ni( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1499297), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2998593), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4497890), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.1499297), wk = 0.0233236 k( 7) = ( 0.0000000 0.1428571 0.2998593), wk = 0.0233236 k( 8) = ( 0.0000000 0.1428571 0.4497890), wk = 0.0233236 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0116618 k( 10) = ( 0.0000000 0.2857143 0.1499297), wk = 0.0233236 k( 11) = ( 0.0000000 0.2857143 0.2998593), wk = 0.0233236 k( 12) = ( 0.0000000 0.2857143 0.4497890), wk = 0.0233236 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0116618 k( 14) = ( 0.0000000 0.4285714 0.1499297), wk = 0.0233236 k( 15) = ( 0.0000000 0.4285714 0.2998593), wk = 0.0233236 k( 16) = ( 0.0000000 0.4285714 0.4497890), wk = 0.0233236 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0116618 k( 18) = ( 0.1428571 0.1428571 0.1499297), wk = 0.0233236 k( 19) = ( 0.1428571 0.1428571 0.2998593), wk = 0.0233236 k( 20) = ( 0.1428571 0.1428571 0.4497890), wk = 0.0233236 k( 21) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0233236 k( 22) = ( 0.1428571 0.2857143 0.1499297), wk = 0.0466472 k( 23) = ( 0.1428571 0.2857143 0.2998593), wk = 0.0466472 k( 24) = ( 0.1428571 0.2857143 0.4497890), wk = 0.0466472 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0233236 k( 26) = ( 0.1428571 0.4285714 0.1499297), wk = 0.0466472 k( 27) = ( 0.1428571 0.4285714 0.2998593), wk = 0.0466472 k( 28) = ( 0.1428571 0.4285714 0.4497890), wk = 0.0466472 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0116618 k( 30) = ( 0.2857143 0.2857143 0.1499297), wk = 0.0233236 k( 31) = ( 0.2857143 0.2857143 0.2998593), wk = 0.0233236 k( 32) = ( 0.2857143 0.2857143 0.4497890), wk = 0.0233236 k( 33) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0233236 k( 34) = ( 0.2857143 0.4285714 0.1499297), wk = 0.0466472 k( 35) = ( 0.2857143 0.4285714 0.2998593), wk = 0.0466472 k( 36) = ( 0.2857143 0.4285714 0.4497890), wk = 0.0466472 k( 37) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0116618 k( 38) = ( 0.4285714 0.4285714 0.1499297), wk = 0.0233236 k( 39) = ( 0.4285714 0.4285714 0.2998593), wk = 0.0233236 k( 40) = ( 0.4285714 0.4285714 0.4497890), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0233236 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0233236 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0233236 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0116618 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0233236 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0233236 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0233236 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0116618 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0233236 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0233236 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0233236 k( 17) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0116618 k( 18) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 19) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0233236 k( 20) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0233236 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0233236 k( 22) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0466472 k( 23) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0466472 k( 24) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0466472 k( 25) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0233236 k( 26) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0466472 k( 27) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0466472 k( 28) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0466472 k( 29) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0116618 k( 30) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0233236 k( 31) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 32) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0233236 k( 33) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0233236 k( 34) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0466472 k( 35) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0466472 k( 36) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0466472 k( 37) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0116618 k( 38) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0233236 k( 39) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0233236 k( 40) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 55245 G-vectors FFT dimensions: ( 50, 50, 45) Smooth grid: 15317 G-vectors FFT dimensions: ( 32, 32, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 114, 46) NL pseudopotentials 0.12 Mb ( 57, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1536) G-vector shells 0.01 Mb ( 774) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 114, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 37.99887, renormalised to 38.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 6.4 secs total energy = -289.64826958 Ry Harris-Foulkes estimate = -292.43888205 Ry estimated scf accuracy < 3.23990311 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-03, avg # of iterations = 4.5 total cpu time spent up to now is 10.2 secs total energy = -287.51182093 Ry Harris-Foulkes estimate = -301.38608068 Ry estimated scf accuracy < 60.72579954 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.8 secs total energy = -291.61905730 Ry Harris-Foulkes estimate = -293.39749032 Ry estimated scf accuracy < 17.32298031 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-03, avg # of iterations = 2.2 total cpu time spent up to now is 15.9 secs total energy = -292.05103752 Ry Harris-Foulkes estimate = -292.16637952 Ry estimated scf accuracy < 0.96362813 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 1.8 total cpu time spent up to now is 17.8 secs total energy = -292.09584898 Ry Harris-Foulkes estimate = -292.11432495 Ry estimated scf accuracy < 0.13843554 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 3.8 total cpu time spent up to now is 20.5 secs total energy = -292.12126866 Ry Harris-Foulkes estimate = -292.13536610 Ry estimated scf accuracy < 0.20199815 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 22.3 secs total energy = -292.12806019 Ry Harris-Foulkes estimate = -292.13138771 Ry estimated scf accuracy < 0.02872770 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-05, avg # of iterations = 1.1 total cpu time spent up to now is 24.0 secs total energy = -292.12961101 Ry Harris-Foulkes estimate = -292.13010589 Ry estimated scf accuracy < 0.00215622 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 4.0 total cpu time spent up to now is 27.2 secs total energy = -292.13032407 Ry Harris-Foulkes estimate = -292.13082531 Ry estimated scf accuracy < 0.01322543 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 1.0 total cpu time spent up to now is 28.9 secs total energy = -292.13034509 Ry Harris-Foulkes estimate = -292.13051306 Ry estimated scf accuracy < 0.00170859 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-06, avg # of iterations = 1.0 total cpu time spent up to now is 30.7 secs total energy = -292.13042250 Ry Harris-Foulkes estimate = -292.13047168 Ry estimated scf accuracy < 0.00075379 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 32.4 secs total energy = -292.13045465 Ry Harris-Foulkes estimate = -292.13045968 Ry estimated scf accuracy < 0.00009207 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 1.3 total cpu time spent up to now is 34.3 secs total energy = -292.13045911 Ry Harris-Foulkes estimate = -292.13045914 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 4.7 total cpu time spent up to now is 38.2 secs total energy = -292.13046191 Ry Harris-Foulkes estimate = -292.13046193 Ry estimated scf accuracy < 0.00000105 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 1.0 total cpu time spent up to now is 39.9 secs total energy = -292.13046192 Ry Harris-Foulkes estimate = -292.13046191 Ry estimated scf accuracy < 0.00000076 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 1.0 total cpu time spent up to now is 41.7 secs total energy = -292.13046190 Ry Harris-Foulkes estimate = -292.13046192 Ry estimated scf accuracy < 0.00000083 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 1.0 total cpu time spent up to now is 43.4 secs total energy = -292.13046192 Ry Harris-Foulkes estimate = -292.13046190 Ry estimated scf accuracy < 0.00000067 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 1.0 total cpu time spent up to now is 45.2 secs total energy = -292.13046176 Ry Harris-Foulkes estimate = -292.13046192 Ry estimated scf accuracy < 0.00000077 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 1.6 total cpu time spent up to now is 47.1 secs total energy = -292.13046175 Ry Harris-Foulkes estimate = -292.13046179 Ry estimated scf accuracy < 0.00000013 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 3.1 total cpu time spent up to now is 49.5 secs total energy = -292.13046178 Ry Harris-Foulkes estimate = -292.13046179 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 3.2 total cpu time spent up to now is 51.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1895 PWs) bands (ev): 5.8840 5.8840 8.6098 8.6098 9.2801 9.2801 9.3794 9.3794 9.8456 9.8456 10.3605 10.3605 10.5325 10.5325 12.4505 12.4505 12.7834 12.7834 13.6532 13.6532 14.3094 14.3094 14.7391 14.7391 15.3506 15.3506 15.5519 15.5519 15.5780 15.5780 15.6686 15.6686 15.7653 15.7653 16.1928 16.1928 16.1968 16.1968 16.5621 16.5621 16.6046 16.6046 16.6341 16.6341 17.5737 17.5737 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 0.5086 0.5086 0.1320 0.1320 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 0.1499 ( 1911 PWs) bands (ev): 6.1372 6.1372 8.7162 8.7162 9.3374 9.3374 9.4829 9.4829 9.9326 9.9326 10.4236 10.4236 10.7644 10.7644 12.5221 12.5221 12.8663 12.8663 13.5755 13.5755 14.3443 14.3443 14.6355 14.6355 14.7658 14.7658 14.9928 14.9928 15.2669 15.2669 15.5399 15.5399 15.7530 15.7530 15.8255 15.8255 15.9219 15.9219 16.0839 16.0839 16.2705 16.2705 16.9954 16.9954 18.0685 18.0685 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 0.7132 0.7132 0.0000 0.0000 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 0.2999 ( 1927 PWs) bands (ev): 6.8181 6.8181 8.9741 8.9741 9.4757 9.4757 9.7403 9.7403 10.1113 10.1113 10.5927 10.5927 11.4626 11.4626 12.6804 12.6804 13.0787 13.0787 13.3996 13.3996 13.7445 13.7445 13.9950 13.9950 14.3464 14.3464 14.5070 14.5070 14.7685 14.7685 14.9154 14.9154 15.2819 15.2819 15.3882 15.3882 15.4467 15.4467 15.6321 15.6321 15.7450 15.7450 16.2071 16.2071 19.8442 19.8442 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 0.9996 0.9996 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4498 ( 1903 PWs) bands (ev): 7.5656 7.5656 9.2049 9.2049 9.5979 9.5979 9.9985 9.9985 10.2644 10.2644 10.7720 10.7720 12.3926 12.3926 12.4873 12.4873 13.1086 13.1086 13.1751 13.1751 13.3479 13.3479 13.4920 13.4920 13.6777 13.6777 14.1835 14.1835 14.2088 14.2088 14.7009 14.7009 14.7171 14.7171 14.8931 14.8931 15.0856 15.0856 15.2594 15.2594 15.7338 15.7338 16.1827 16.1827 21.4424 21.4424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 1919 PWs) bands (ev): 6.1518 6.1518 8.7886 8.7886 9.4456 9.4456 9.5309 9.5309 9.9275 9.9275 10.4781 10.4781 10.5786 10.5786 12.3769 12.3769 12.7440 12.7440 13.6892 13.6892 14.1974 14.1974 14.6357 14.6357 14.7899 14.7899 15.0290 15.0290 15.2016 15.2016 15.5139 15.5139 15.5983 15.5983 15.7683 15.7683 15.9753 15.9753 16.1699 16.1699 16.1870 16.1870 16.5174 16.5174 18.4522 18.4522 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 0.9442 0.9442 0.0330 0.0330 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 0.1499 ( 1914 PWs) bands (ev): 6.4017 6.4017 8.8916 8.8916 9.5003 9.5003 9.6326 9.6326 10.0152 10.0152 10.5282 10.5282 10.7989 10.7989 12.4212 12.4212 12.7837 12.7837 13.6547 13.6547 14.1842 14.1842 14.2681 14.2681 14.5516 14.5516 14.6617 14.6617 14.9955 14.9955 15.2430 15.2430 15.4615 15.4615 15.6056 15.6056 15.7674 15.7674 15.8429 15.8429 16.2066 16.2066 17.4701 17.4701 18.1156 18.1156 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 0.9987 0.9987 0.0196 0.0196 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 0.2999 ( 1910 PWs) bands (ev): 7.0765 7.0765 9.1456 9.1456 9.6318 9.6318 9.8700 9.8700 10.1685 10.1685 10.6610 10.6610 11.4828 11.4828 12.4832 12.4832 12.8815 12.8815 13.4629 13.4629 13.5683 13.5683 13.7522 13.7522 14.0714 14.0714 14.3151 14.3151 14.6799 14.6799 14.8327 14.8327 15.1908 15.1908 15.2892 15.2892 15.4360 15.4360 15.6718 15.6718 15.9036 15.9036 16.4581 16.4581 18.9989 18.9989 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 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4498 ( 1902 PWs) bands (ev): 7.8321 7.8321 9.3847 9.3847 9.7479 9.7479 10.0377 10.0377 10.2685 10.2685 10.7949 10.7949 12.3144 12.3144 12.4199 12.4199 12.9258 12.9258 13.0070 13.0070 13.2079 13.2079 13.3637 13.3637 13.7838 13.7838 14.1314 14.1314 14.2238 14.2238 14.4970 14.4970 14.7319 14.7319 15.0884 15.0884 15.1638 15.1638 15.5922 15.5922 15.6564 15.6564 15.8222 15.8222 20.2823 20.2823 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 0.0505 0.0505 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 1920 PWs) bands (ev): 6.9197 6.9197 9.1968 9.1968 9.9175 9.9175 9.9433 9.9433 10.1039 10.1039 10.7144 10.7144 10.8210 10.8210 12.0743 12.0743 12.5806 12.5806 13.1617 13.1617 13.6276 13.6276 14.0003 14.0003 14.2001 14.2001 14.3131 14.3131 14.6909 14.6909 14.8138 14.8138 15.2886 15.2886 15.3763 15.3763 15.4827 15.4827 15.7227 15.7227 15.7789 15.7789 16.4924 16.4924 20.1687 20.1687 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 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1499 ( 1918 PWs) bands (ev): 7.1586 7.1586 9.3029 9.3029 9.9725 9.9725 10.0359 10.0359 10.2169 10.2169 10.8114 10.8114 10.8820 10.8820 12.0820 12.0820 12.5049 12.5049 13.0472 13.0472 13.5144 13.5144 13.7233 13.7233 13.9891 13.9891 14.2987 14.2987 14.7292 14.7292 14.7652 14.7652 15.2073 15.2073 15.3001 15.3001 15.5022 15.5022 15.6062 15.6062 16.1726 16.1726 16.3598 16.3598 19.6713 19.6713 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 0.9754 0.9754 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2999 ( 1912 PWs) bands (ev): 7.8092 7.8092 9.5598 9.5598 10.0806 10.0806 10.2218 10.2218 10.3297 10.3297 10.8736 10.8736 11.4458 11.4458 12.0296 12.0296 12.4294 12.4294 12.7791 12.7791 13.1660 13.1660 13.3089 13.3089 13.9310 13.9310 14.1606 14.1606 14.4877 14.4877 14.7835 14.7835 14.9629 14.9629 15.2067 15.2067 15.3286 15.3286 15.4509 15.4509 15.6742 15.6742 17.2596 17.2596 17.8757 17.8757 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 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4498 ( 1902 PWs) bands (ev): 8.5852 8.5852 9.8307 9.8307 10.0968 10.0968 10.2040 10.2040 10.2712 10.2712 10.9546 10.9546 11.9630 11.9630 12.2402 12.2402 12.5996 12.5996 12.6580 12.6580 12.9640 12.9640 13.0747 13.0747 13.7282 13.7282 13.9257 13.9257 14.0911 14.0911 14.4580 14.4580 14.6214 14.6214 15.0416 15.0416 15.2750 15.2750 15.4629 15.4629 15.6576 15.6576 16.4053 16.4053 18.4489 18.4489 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 0.9986 0.9986 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 1918 PWs) bands (ev): 8.0429 8.0429 9.0905 9.0905 10.2929 10.2929 10.3722 10.3722 10.7003 10.7003 11.0773 11.0773 11.2707 11.2707 11.6183 11.6183 11.9278 11.9278 12.0490 12.0490 12.9995 12.9995 13.0775 13.0775 14.0909 14.0909 14.2002 14.2002 14.3314 14.3314 14.8502 14.8502 14.8801 14.8801 14.9936 14.9936 15.0762 15.0762 15.6141 15.6141 15.6813 15.6813 16.4851 16.4851 21.9518 21.9518 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 0.0105 0.0105 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1499 ( 1927 PWs) bands (ev): 8.2608 8.2608 9.2676 9.2676 10.4105 10.4105 10.4730 10.4730 10.7273 10.7273 11.0612 11.0612 11.2767 11.2767 11.6160 11.6160 11.9076 11.9076 11.9384 11.9384 12.8329 12.8329 12.8859 12.8859 14.1522 14.1522 14.2681 14.2681 14.3952 14.3952 14.6456 14.6456 14.8714 14.8714 15.0972 15.0972 15.3278 15.3278 15.5441 15.5441 15.7166 15.7166 16.2100 16.2100 21.2226 21.2226 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 0.6465 0.6465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2999 ( 1920 PWs) bands (ev): 8.8435 8.8435 9.6727 9.6727 10.5721 10.5721 10.5845 10.5845 10.7804 10.7804 11.0610 11.0610 11.4772 11.4772 11.5635 11.5635 11.8921 11.8921 11.9400 11.9400 12.6028 12.6028 12.6429 12.6429 14.1385 14.1385 14.2084 14.2084 14.2848 14.2848 14.4873 14.4873 14.6763 14.6763 15.1017 15.1017 15.3208 15.3208 15.5647 15.5647 15.7405 15.7405 16.3536 16.3536 19.0522 19.0522 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 0.2866 0.2866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4498 ( 1908 PWs) bands (ev): 9.5807 9.5807 9.9976 9.9976 10.2696 10.2696 10.5000 10.5000 10.8110 10.8110 11.2188 11.2188 11.6194 11.6194 11.6306 11.6306 12.0800 12.0800 12.2346 12.2346 12.7108 12.7108 12.8166 12.8166 13.5706 13.5706 13.7280 13.7280 14.2323 14.2323 14.3392 14.3392 14.4760 14.4760 14.9546 14.9546 15.1027 15.1027 15.2535 15.2535 16.2773 16.2773 17.0348 17.0348 17.6512 17.6512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 1901 PWs) bands (ev): 6.4044 6.4044 8.9740 8.9740 9.5093 9.5093 9.7700 9.7700 9.9823 9.9823 10.5507 10.5507 10.6916 10.6916 12.2221 12.2221 12.8072 12.8072 13.7019 13.7019 13.8574 13.8574 14.1185 14.1185 14.6631 14.6631 14.7374 14.7374 14.9969 14.9969 15.0645 15.0645 15.4535 15.4535 15.6844 15.6844 15.8228 15.8228 16.0073 16.0073 16.3158 16.3158 17.1803 17.1803 17.7954 17.7954 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 0.9993 0.9993 0.0001 0.0001 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 0.1499 ( 1911 PWs) bands (ev): 6.6474 6.6474 9.0674 9.0674 9.5691 9.5691 9.8633 9.8633 10.0623 10.0623 10.6365 10.6365 10.8621 10.8621 12.2321 12.2321 12.8248 12.8248 13.6032 13.6032 13.7058 13.7058 14.1301 14.1301 14.3318 14.3318 14.6192 14.6192 14.7300 14.7300 14.8641 14.8641 15.3831 15.3831 15.4443 15.4443 15.7113 15.7113 15.8095 15.8095 16.2746 16.2746 17.9844 17.9844 18.4014 18.4014 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 0.9996 0.9996 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 0.2999 ( 1906 PWs) bands (ev): 7.3027 7.3027 9.3041 9.3041 9.7088 9.7088 10.0689 10.0689 10.1605 10.1605 10.7883 10.7883 11.5112 11.5112 12.2191 12.2191 12.8960 12.8960 13.0670 13.0670 13.5891 13.5891 13.7113 13.7113 14.0027 14.0027 14.2473 14.2473 14.4609 14.4609 14.5395 14.5395 15.0792 15.0792 15.1786 15.1786 15.5728 15.5728 15.6728 15.6728 16.0508 16.0508 16.8470 16.8470 19.3251 19.3251 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 0.1819 0.1819 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4498 ( 1903 PWs) bands (ev): 8.0389 8.0389 9.5488 9.5488 9.8693 9.8693 10.0870 10.0870 10.1708 10.1708 10.9434 10.9434 12.2124 12.2124 12.3418 12.3418 12.7176 12.7176 12.8937 12.8937 13.3147 13.3147 13.4280 13.4280 13.6555 13.6555 13.9522 13.9522 14.0051 14.0051 14.4844 14.4844 14.9741 14.9741 15.1256 15.1256 15.3724 15.3724 15.5636 15.5636 15.6198 15.6198 15.8155 15.8155 20.4927 20.4927 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 0.3040 0.3040 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 1910 PWs) bands (ev): 7.1286 7.1286 9.4023 9.4023 9.8351 9.8351 10.1181 10.1181 10.2743 10.2743 10.6668 10.6668 11.0625 11.0625 11.8589 11.8589 12.5043 12.5043 12.7943 12.7943 13.5953 13.5953 13.8760 13.8760 14.1030 14.1030 14.2061 14.2061 14.6896 14.6896 14.7871 14.7871 15.2702 15.2702 15.4298 15.4298 15.5138 15.5138 15.6036 15.6036 16.1659 16.1659 16.2373 16.2373 19.0461 19.0461 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 0.9999 0.9999 0.9442 0.9442 0.0225 0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1499 ( 1909 PWs) bands (ev): 7.3499 7.3499 9.4710 9.4710 9.8805 9.8805 10.2174 10.2174 10.3714 10.3714 10.7739 10.7739 11.1145 11.1145 11.8376 11.8376 12.4307 12.4307 12.7271 12.7271 13.5199 13.5199 13.7447 13.7447 13.9449 13.9449 14.3047 14.3047 14.5295 14.5295 14.6057 14.6057 15.1586 15.1586 15.2266 15.2266 15.5415 15.5415 15.7436 15.7436 16.1619 16.1619 16.5993 16.5993 19.4954 19.4954 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 0.6892 0.6892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2999 ( 1912 PWs) bands (ev): 7.9404 7.9404 9.6274 9.6274 9.9474 9.9474 10.2831 10.2831 10.5773 10.5773 11.0381 11.0381 11.4697 11.4697 11.8177 11.8177 12.2730 12.2730 12.6643 12.6643 13.2378 13.2378 13.5255 13.5255 13.8499 13.8499 14.1263 14.1263 14.2265 14.2265 14.4928 14.4928 14.9831 14.9831 15.1893 15.1893 15.4319 15.4319 15.6215 15.6215 15.9595 15.9595 17.4830 17.4830 17.9975 17.9975 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 0.9999 0.9999 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4498 ( 1911 PWs) bands (ev): 8.6106 8.6106 9.7657 9.7657 9.9079 9.9079 10.2191 10.2191 10.5978 10.5978 11.2284 11.2284 11.7068 11.7068 12.0545 12.0545 12.6760 12.6760 12.7321 12.7321 13.0647 13.0647 13.3482 13.3482 13.5365 13.5365 13.7326 13.7326 13.9366 13.9366 14.4412 14.4412 14.8724 14.8724 15.2194 15.2194 15.4675 15.4675 15.5639 15.5639 15.6631 15.6631 16.3604 16.3604 18.6191 18.6191 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 0.9980 0.9980 0.3000 0.3000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 1921 PWs) bands (ev): 8.1971 8.1971 9.2502 9.2502 10.3160 10.3160 10.3921 10.3921 10.7666 10.7666 10.9234 10.9234 11.3062 11.3062 11.4552 11.4552 11.8494 11.8494 12.3579 12.3579 13.0601 13.0601 13.1641 13.1641 14.0507 14.0507 14.1912 14.1912 14.3321 14.3321 14.5902 14.5902 14.8897 14.8897 15.0947 15.0947 15.3054 15.3054 15.5007 15.5007 15.6746 15.6746 16.2161 16.2161 20.4163 20.4163 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 0.9781 0.9781 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1499 ( 1917 PWs) bands (ev): 8.3804 8.3804 9.3757 9.3757 10.3536 10.3536 10.4669 10.4669 10.8109 10.8109 10.8739 10.8739 11.3457 11.3457 11.4909 11.4909 11.8723 11.8723 12.2908 12.2908 12.9244 12.9244 13.0756 13.0756 14.0106 14.0106 14.2810 14.2810 14.3531 14.3531 14.4153 14.4153 15.0228 15.0228 15.1891 15.1891 15.3966 15.3966 15.5024 15.5024 15.6753 15.6753 16.0910 16.0910 20.7742 20.7742 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 0.9751 0.9751 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2999 ( 1923 PWs) bands (ev): 8.8438 8.8438 9.6011 9.6011 10.2275 10.2275 10.4802 10.4802 10.9764 10.9764 11.0680 11.0680 11.5553 11.5553 11.6488 11.6488 11.9610 11.9610 12.2477 12.2477 12.7247 12.7247 12.9879 12.9879 13.9350 13.9350 14.0369 14.0369 14.2600 14.2600 14.3613 14.3613 14.9120 14.9120 15.1911 15.1911 15.4500 15.4500 15.5937 15.5937 15.7949 15.7949 16.3256 16.3256 19.0870 19.0870 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 0.9995 0.9995 0.0456 0.0456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4498 ( 1919 PWs) bands (ev): 9.3734 9.3734 9.7015 9.7015 9.9035 9.9035 10.3962 10.3962 11.1345 11.1345 11.2908 11.2908 11.6877 11.6877 11.9287 11.9287 12.3938 12.3938 12.5266 12.5266 12.7705 12.7705 13.0401 13.0401 13.4794 13.4794 13.6878 13.6878 14.1112 14.1112 14.2606 14.2606 14.7020 14.7020 15.1081 15.1081 15.3331 15.3331 15.4277 15.4277 16.2067 16.2067 16.9727 16.9727 17.5627 17.5627 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 1927 PWs) bands (ev): 7.7191 7.7191 9.8916 9.8916 10.0158 10.0158 10.1832 10.1832 10.6247 10.6247 10.7229 10.7229 11.3111 11.3111 11.5605 11.5605 11.8205 11.8205 13.0293 13.0293 13.4657 13.4657 13.5731 13.5731 13.8173 13.8173 13.9021 13.9021 14.4978 14.4978 14.7655 14.7655 15.0746 15.0746 15.3118 15.3118 15.3628 15.3628 15.3932 15.3932 15.7579 15.7579 16.9330 16.9330 17.8219 17.8219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1499 ( 1914 PWs) bands (ev): 7.8884 7.8884 9.7941 9.7941 10.0002 10.0002 10.3642 10.3642 10.6461 10.6461 10.8148 10.8148 11.3424 11.3424 11.6098 11.6098 11.9021 11.9021 12.8733 12.8733 13.4361 13.4361 13.6164 13.6164 13.8298 13.8298 13.9148 13.9148 14.2624 14.2624 14.4966 14.4966 14.9676 14.9676 15.2690 15.2690 15.4067 15.4067 15.6270 15.6270 16.0425 16.0425 17.2188 17.2188 17.9464 17.9464 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 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2999 ( 1912 PWs) bands (ev): 8.3143 8.3143 9.6157 9.6157 9.8672 9.8672 10.5000 10.5000 10.7992 10.7992 11.1489 11.1489 11.5947 11.5947 11.7695 11.7695 12.1092 12.1092 12.7223 12.7223 13.3600 13.3600 13.4938 13.4938 13.7635 13.7635 13.9122 13.9122 13.9799 13.9799 14.2736 14.2736 15.0384 15.0384 15.2013 15.2013 15.5288 15.5288 15.7074 15.7074 16.1603 16.1603 17.9021 17.9021 18.3284 18.3286 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 0.8497 0.8497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4498 ( 1909 PWs) bands (ev): 8.7677 8.7677 9.4698 9.4698 9.6247 9.6247 10.4654 10.4654 10.9251 10.9251 11.4632 11.4632 11.7412 11.7412 12.1124 12.1124 12.7486 12.7486 12.8247 12.8247 13.1302 13.1302 13.3462 13.3462 13.5689 13.5689 13.7588 13.7588 13.8615 13.8615 14.3050 14.3050 15.2440 15.2440 15.3571 15.3571 15.5586 15.5586 15.6425 15.6425 15.9526 15.9526 16.4025 16.4025 18.4736 18.4736 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 0.3867 0.3867 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 1920 PWs) bands (ev): 8.5815 8.5815 9.5254 9.5254 10.3676 10.3676 10.4894 10.4894 10.7534 10.7534 10.8329 10.8329 11.1762 11.1762 11.4851 11.4851 12.3100 12.3100 12.7928 12.7928 13.0156 13.0156 13.1534 13.1534 13.8246 13.8246 14.0312 14.0312 14.2631 14.2631 14.3511 14.3511 14.7562 14.7562 15.0312 15.0312 15.1267 15.1267 15.5683 15.5683 15.6998 15.6998 16.2280 16.2280 18.6191 18.6191 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 0.2369 0.2369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1499 ( 1926 PWs) bands (ev): 8.6752 8.6752 9.5407 9.5407 10.1878 10.1878 10.2522 10.2522 10.8808 10.8808 10.9157 10.9157 11.3923 11.3923 11.7348 11.7348 12.3502 12.3502 12.7032 12.7032 13.0589 13.0589 13.1843 13.1843 13.7914 13.7914 13.9924 13.9924 14.0712 14.0712 14.2671 14.2671 14.9196 14.9196 15.1776 15.1776 15.3566 15.3566 15.6097 15.6097 15.8184 15.8184 16.1908 16.1908 18.7414 18.7414 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 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2999 ( 1916 PWs) bands (ev): 8.8810 8.8810 9.4502 9.4502 9.8041 9.8041 9.9560 9.9560 11.2441 11.2441 11.3957 11.3957 11.7315 11.7315 12.0576 12.0576 12.4448 12.4448 12.6848 12.6848 13.0238 13.0238 13.3870 13.3870 13.7482 13.7482 13.8521 13.8521 14.0175 14.0175 14.1170 14.1170 15.2380 15.2380 15.3725 15.3725 15.5148 15.5148 15.6664 15.6664 16.0099 16.0099 16.3367 16.3367 18.7706 18.7706 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 0.9404 0.9404 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4498 ( 1909 PWs) bands (ev): 9.1051 9.1051 9.2917 9.2917 9.4553 9.4553 9.8410 9.8410 11.3961 11.3961 11.8785 11.8785 12.0669 12.0669 12.2652 12.2652 12.7557 12.7557 12.8480 12.8480 13.0289 13.0289 13.5550 13.5550 13.7208 13.7208 13.8841 13.8841 14.0320 14.0320 14.1221 14.1221 15.1566 15.1566 15.4219 15.4219 15.5733 15.5733 15.8048 15.8048 15.9985 15.9985 16.7551 16.7551 17.2250 17.2250 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 0.9999 0.9999 0.1765 0.1765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 1937 PWs) bands (ev): 9.0127 9.0127 9.3909 9.3909 10.4748 10.4748 10.4905 10.4905 10.8843 10.8843 11.0182 11.0182 11.3668 11.3668 11.6802 11.6802 12.7687 12.7687 12.8252 12.8252 12.9445 12.9445 13.3873 13.3873 13.5086 13.5086 13.8177 13.8177 13.9349 13.9349 14.1583 14.1583 14.4041 14.4041 14.8901 14.8901 14.9439 14.9439 15.0403 15.0403 16.2209 16.2209 16.6997 16.6997 17.7460 17.7460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1499 ( 1925 PWs) bands (ev): 9.0298 9.0298 9.3954 9.3954 9.9975 9.9975 10.1031 10.1031 11.0327 11.0327 11.0941 11.0941 11.8574 11.8574 12.2159 12.2159 12.6904 12.6904 12.9055 12.9055 12.9867 12.9867 13.4526 13.4526 13.5617 13.5617 13.6568 13.6568 13.7953 13.7953 13.9239 13.9239 14.7933 14.7933 15.0234 15.0234 15.1660 15.1660 15.4700 15.4700 16.1405 16.1405 16.6695 16.6695 17.6626 17.6626 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2999 ( 1905 PWs) bands (ev): 9.0345 9.0345 9.3215 9.3215 9.4517 9.4517 9.5561 9.5561 11.5455 11.5455 11.5676 11.5676 12.0571 12.0571 12.3602 12.3602 12.9184 12.9184 13.1071 13.1071 13.2277 13.2277 13.5095 13.5095 13.7112 13.7112 13.8272 13.8272 13.9187 13.9187 14.0247 14.0247 15.2745 15.2745 15.3626 15.3626 15.5331 15.5331 15.8894 15.8894 15.9894 15.9894 16.5555 16.5555 17.3336 17.3336 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 0.8045 0.8045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4498 ( 1899 PWs) bands (ev): 8.9818 8.9818 9.1023 9.1023 9.2154 9.2154 9.3622 9.3622 11.7925 11.7925 11.9600 11.9600 12.2192 12.2192 12.3429 12.3429 12.8683 12.8683 12.9672 12.9672 13.7505 13.7505 13.9009 13.9009 13.9696 13.9696 14.1278 14.1278 14.5126 14.5126 14.7065 14.7065 15.3920 15.3920 15.5377 15.5377 15.6698 15.6698 15.7673 15.7673 16.0810 16.0810 16.3357 16.3357 16.6539 16.6539 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 0.7462 0.7462 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.5523 ev ! total energy = -292.13046178 Ry Harris-Foulkes estimate = -292.13046179 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 21.29256071 Ry hartree contribution = 39.32941769 Ry xc contribution = -119.83783013 Ry ewald contribution = -232.91407989 Ry smearing contrib. (-TS) = -0.00053016 Ry convergence has been achieved in 21 iterations Writing output data file FeNiPt2.save init_run : 1.09s CPU 1.20s WALL ( 1 calls) electrons : 46.24s CPU 47.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.83s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 35.45s CPU 36.55s WALL ( 21 calls) sum_band : 8.88s CPU 9.00s WALL ( 21 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.07s CPU 0.07s WALL ( 22 calls) newd : 1.82s CPU 1.85s WALL ( 22 calls) mix_rho : 0.04s CPU 0.05s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 1720 calls) cegterg : 33.67s CPU 34.34s WALL ( 840 calls) Called by sum_band: sum_band:bec : 3.55s CPU 3.41s WALL ( 840 calls) addusdens : 1.26s CPU 1.26s WALL ( 21 calls) Called by *egterg: h_psi : 17.97s CPU 18.63s WALL ( 2704 calls) s_psi : 2.09s CPU 2.09s WALL ( 2704 calls) g_psi : 0.01s CPU 0.04s WALL ( 1824 calls) cdiaghg : 11.16s CPU 11.21s WALL ( 2664 calls) cegterg:over : 0.95s CPU 0.96s WALL ( 1824 calls) cegterg:upda : 0.59s CPU 0.60s WALL ( 1824 calls) cegterg:last : 0.42s CPU 0.38s WALL ( 910 calls) cdiaghg:chol : 0.68s CPU 0.64s WALL ( 2664 calls) cdiaghg:inve : 0.32s CPU 0.37s WALL ( 2664 calls) cdiaghg:para : 0.61s CPU 0.65s WALL ( 5328 calls) Called by h_psi: h_psi:vloc : 13.96s CPU 14.43s WALL ( 2704 calls) h_psi:vnl : 3.97s CPU 4.16s WALL ( 2704 calls) add_vuspsi : 2.27s CPU 2.38s WALL ( 2704 calls) General routines calbec : 2.29s CPU 2.41s WALL ( 3544 calls) fft : 0.14s CPU 0.16s WALL ( 666 calls) ffts : 0.02s CPU 0.02s WALL ( 172 calls) fftw : 15.40s CPU 15.88s WALL ( 465892 calls) interpolate : 0.06s CPU 0.06s WALL ( 172 calls) Parallel routines fft_scatter : 9.93s CPU 10.11s WALL ( 466730 calls) PWSCF : 51.10s CPU 53.91s WALL This run was terminated on: 18:11: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=