Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:57:24 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 105 45 13 3351 948 147 Max 106 46 14 3354 968 150 Sum 3801 1649 481 120679 34431 5337 bravais-lattice index = 14 lattice parameter (alat) = 9.3655 a.u. unit-cell volume = 561.7339 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 9.365482 celldm(2)= 1.000000 celldm(3)= 0.683818 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 0.683818 ) 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 1.462378 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 F 7.00 18.99840 F( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3419088 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3419088 ) 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 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3419088 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3419088 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3419088 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3419088 ) 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3419088 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3419088 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2089112), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4178224), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6267335), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2089112), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4178224), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6267335), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2089112), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4178224), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6267335), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2089112), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4178224), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6267335), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2089112), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4178224), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6267335), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2089112), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4178224), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6267335), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 120679 G-vectors FFT dimensions: ( 72, 72, 48) Smooth grid: 34431 G-vectors FFT dimensions: ( 45, 45, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 248, 76) NL pseudopotentials 0.23 Mb ( 124, 124) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3353) G-vector shells 0.01 Mb ( 1589) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 248, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.29 Mb ( 124, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 63.99924, renormalised to 64.00000 Starting wfc are 72 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.6 secs per-process dynamical memory: 34.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8.3 secs total energy = -713.54381080 Ry Harris-Foulkes estimate = -713.72784676 Ry estimated scf accuracy < 0.31004153 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-04, avg # of iterations = 2.3 total cpu time spent up to now is 11.8 secs total energy = -713.57388787 Ry Harris-Foulkes estimate = -713.70921917 Ry estimated scf accuracy < 0.26283309 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 2.1 total cpu time spent up to now is 14.9 secs total energy = -713.63415282 Ry Harris-Foulkes estimate = -713.65868477 Ry estimated scf accuracy < 0.05635299 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-05, avg # of iterations = 2.3 total cpu time spent up to now is 17.9 secs total energy = -713.64570302 Ry Harris-Foulkes estimate = -713.64626045 Ry estimated scf accuracy < 0.00201708 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-06, avg # of iterations = 2.2 total cpu time spent up to now is 20.9 secs total energy = -713.64602154 Ry Harris-Foulkes estimate = -713.64602422 Ry estimated scf accuracy < 0.00001089 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 3.8 total cpu time spent up to now is 25.3 secs total energy = -713.64603047 Ry Harris-Foulkes estimate = -713.64603071 Ry estimated scf accuracy < 0.00000181 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 2.8 total cpu time spent up to now is 28.7 secs total energy = -713.64603078 Ry Harris-Foulkes estimate = -713.64603085 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 1.5 total cpu time spent up to now is 31.3 secs total energy = -713.64603082 Ry Harris-Foulkes estimate = -713.64603084 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 34.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4299 PWs) bands (ev): -76.5524 -76.5524 -76.5520 -76.5520 -45.3758 -45.3758 -45.3719 -45.3719 -40.9641 -40.9641 -40.9593 -40.9593 -40.8512 -40.8512 -40.8422 -40.8422 -16.1714 -16.1714 -15.8099 -15.8099 -15.6566 -15.6566 -15.6428 -15.6428 0.2256 0.2256 0.4821 0.4821 1.2906 1.2906 1.3107 1.3107 1.7585 1.7585 2.3404 2.3404 2.4985 2.4985 2.4991 2.4991 3.0825 3.0825 3.5854 3.5854 3.6233 3.6233 3.9279 3.9279 5.5590 5.5590 5.6661 5.6661 5.8218 5.8218 5.8487 5.8487 6.0057 6.0057 6.5435 6.5435 6.9614 6.9614 8.1489 8.1489 8.2543 8.2543 8.7300 8.7300 9.9701 9.9701 15.5617 15.5617 15.7489 15.7489 16.5144 16.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2089 ( 4291 PWs) bands (ev): -76.5522 -76.5522 -76.5518 -76.5518 -45.3766 -45.3766 -45.3731 -45.3731 -40.9672 -40.9672 -40.9629 -40.9629 -40.8501 -40.8501 -40.8420 -40.8420 -16.1263 -16.1263 -15.7993 -15.7993 -15.6686 -15.6686 -15.6563 -15.6563 0.3725 0.3725 0.5774 0.5774 1.3266 1.3266 1.3404 1.3404 1.8787 1.8787 2.0955 2.0955 2.5936 2.5936 2.6039 2.6039 2.7446 2.7446 3.4066 3.4066 3.4326 3.4326 3.8777 3.8777 5.6244 5.6244 5.7823 5.7823 5.8125 5.8125 5.9627 5.9627 6.0582 6.0582 6.7300 6.7300 6.8792 6.8792 7.9369 7.9369 8.0421 8.0421 8.5669 8.5669 10.4984 10.4984 16.0266 16.0266 16.2145 16.2145 16.5915 16.5915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4178 ( 4296 PWs) bands (ev): -76.5517 -76.5517 -76.5514 -76.5514 -45.3783 -45.3783 -45.3759 -45.3759 -40.9740 -40.9740 -40.9711 -40.9711 -40.8475 -40.8475 -40.8418 -40.8418 -16.0141 -16.0141 -15.7857 -15.7857 -15.6951 -15.6951 -15.6871 -15.6871 0.7350 0.7350 0.7981 0.7981 1.4889 1.4889 1.4904 1.4904 1.6287 1.6287 2.0982 2.0982 2.2205 2.2205 2.6907 2.6907 2.7186 2.7186 3.0725 3.0725 3.0788 3.0788 3.6694 3.6694 5.7131 5.7131 5.8240 5.8240 5.9414 5.9414 6.1884 6.1884 6.2356 6.2356 6.6639 6.6639 7.0914 7.0914 7.5254 7.5254 7.6266 7.6266 8.1509 8.1509 11.8318 11.8318 16.5195 16.5195 17.1426 17.1426 17.3282 17.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 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 0.6267 ( 4348 PWs) bands (ev): -76.5513 -76.5513 -76.5513 -76.5513 -45.3794 -45.3794 -45.3785 -45.3785 -40.9791 -40.9791 -40.9780 -40.9780 -40.8446 -40.8446 -40.8425 -40.8425 -15.8900 -15.8900 -15.8079 -15.8079 -15.7155 -15.7155 -15.7128 -15.7128 0.9873 0.9873 1.0435 1.0435 1.3753 1.3753 1.6105 1.6105 1.8175 1.8175 1.8248 1.8248 2.3076 2.3076 2.3274 2.3274 2.7165 2.7165 3.0719 3.0719 3.0757 3.0757 3.2501 3.2501 5.8134 5.8134 5.9430 5.9430 5.9831 5.9831 6.2349 6.2349 6.4337 6.4337 6.4975 6.4975 7.2500 7.2500 7.2653 7.2653 7.4367 7.4367 7.7127 7.7127 13.5503 13.5503 15.3309 15.3309 18.2879 18.2879 18.4377 18.4379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3303 0.3303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 4301 PWs) bands (ev): -76.5523 -76.5523 -76.5520 -76.5520 -45.3754 -45.3754 -45.3723 -45.3723 -40.9636 -40.9636 -40.9598 -40.9598 -40.8504 -40.8504 -40.8430 -40.8430 -16.1327 -16.1327 -15.8304 -15.8304 -15.6679 -15.6679 -15.6531 -15.6531 0.3729 0.3729 0.5854 0.5854 1.3022 1.3022 1.3195 1.3195 1.8576 1.8576 2.3184 2.3184 2.3588 2.3588 2.3762 2.3762 2.9676 2.9676 3.3067 3.3067 3.5107 3.5107 3.8610 3.8610 5.7149 5.7149 5.7535 5.7535 5.9025 5.9025 5.9053 5.9053 6.1451 6.1451 6.7189 6.7189 6.8755 6.8755 8.1100 8.1100 8.2033 8.2033 8.5672 8.5672 10.4016 10.4016 14.5471 14.5471 15.9250 15.9250 17.0241 17.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2089 ( 4292 PWs) bands (ev): -76.5521 -76.5521 -76.5519 -76.5519 -45.3763 -45.3763 -45.3734 -45.3734 -40.9668 -40.9668 -40.9633 -40.9633 -40.8494 -40.8494 -40.8428 -40.8428 -16.0906 -16.0906 -15.8153 -15.8153 -15.6811 -15.6811 -15.6665 -15.6665 0.5081 0.5081 0.6863 0.6863 1.3254 1.3254 1.3442 1.3442 1.9647 1.9647 2.1240 2.1240 2.4299 2.4299 2.4466 2.4466 2.5607 2.5607 3.2964 3.2964 3.4077 3.4077 3.8158 3.8158 5.7229 5.7229 5.8485 5.8485 5.8796 5.8796 6.0073 6.0073 6.1767 6.1767 6.7959 6.7959 6.8926 6.8926 7.8341 7.8341 7.9769 7.9769 8.5153 8.5153 10.8938 10.8938 14.9142 14.9142 16.3681 16.3681 17.1379 17.1379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4178 ( 4297 PWs) bands (ev): -76.5517 -76.5517 -76.5515 -76.5515 -45.3781 -45.3781 -45.3761 -45.3761 -40.9739 -40.9739 -40.9712 -40.9712 -40.8470 -40.8470 -40.8424 -40.8424 -15.9866 -15.9866 -15.7888 -15.7888 -15.7114 -15.7114 -15.6966 -15.6966 0.8260 0.8260 0.9125 0.9125 1.4615 1.4615 1.5012 1.5012 1.6029 1.6029 1.9050 1.9050 2.3406 2.3406 2.5233 2.5233 2.5990 2.5990 3.0859 3.0859 3.1792 3.1792 3.6761 3.6761 5.7146 5.7146 5.8503 5.8503 5.9652 5.9652 6.1505 6.1505 6.3111 6.3111 6.6381 6.6381 7.1047 7.1047 7.3133 7.3133 7.6879 7.6879 8.3156 8.3156 12.1352 12.1352 15.7544 15.7544 17.0114 17.0114 17.4320 17.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7540 0.7540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6267 ( 4319 PWs) bands (ev): -76.5513 -76.5513 -76.5513 -76.5513 -45.3794 -45.3794 -45.3784 -45.3784 -40.9794 -40.9794 -40.9777 -40.9777 -40.8444 -40.8444 -40.8427 -40.8427 -15.8735 -15.8735 -15.7995 -15.7995 -15.7308 -15.7308 -15.7224 -15.7224 1.0748 1.0748 1.1173 1.1173 1.2458 1.2458 1.4323 1.4323 1.7998 1.7998 1.9325 1.9325 2.2156 2.2156 2.3845 2.3845 2.8311 2.8311 2.9966 2.9966 3.1098 3.1098 3.3732 3.3732 5.7785 5.7785 5.8925 5.8925 5.9190 5.9190 6.1266 6.1266 6.4497 6.4497 6.5815 6.5815 6.9359 6.9359 6.9801 6.9801 7.8235 7.8235 8.0642 8.0642 13.7626 13.7626 15.4769 15.4769 16.9572 16.9572 17.9021 17.9021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 4289 PWs) bands (ev): -76.5522 -76.5522 -76.5521 -76.5521 -45.3744 -45.3744 -45.3732 -45.3732 -40.9624 -40.9624 -40.9610 -40.9610 -40.8481 -40.8481 -40.8453 -40.8453 -16.0316 -16.0316 -15.9109 -15.9109 -15.6785 -15.6785 -15.6686 -15.6686 0.7087 0.7087 0.7981 0.7981 1.3229 1.3229 1.3312 1.3312 1.9204 1.9204 1.9555 1.9555 2.2712 2.2712 2.4925 2.4925 2.7122 2.7122 2.7421 2.7421 3.5214 3.5214 3.6892 3.6892 5.9008 5.9008 5.9142 5.9142 5.9803 5.9803 5.9857 5.9857 6.3683 6.3683 6.6410 6.6410 7.3344 7.3344 7.9932 7.9932 8.1068 8.1068 8.1272 8.1272 11.5290 11.5290 13.0003 13.0003 16.6031 16.6031 17.1235 17.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2089 ( 4308 PWs) bands (ev): -76.5520 -76.5520 -76.5519 -76.5519 -45.3754 -45.3754 -45.3742 -45.3742 -40.9659 -40.9659 -40.9642 -40.9642 -40.8474 -40.8474 -40.8448 -40.8448 -15.9972 -15.9972 -15.8862 -15.8862 -15.6927 -15.6927 -15.6819 -15.6819 0.8291 0.8291 0.9270 0.9270 1.2936 1.2936 1.3369 1.3369 1.9825 1.9825 2.0835 2.0835 2.1331 2.1331 2.2445 2.2445 2.4680 2.4680 2.9344 2.9344 3.5056 3.5056 3.6672 3.6672 5.8705 5.8705 5.9288 5.9288 6.0219 6.0219 6.0770 6.0770 6.3688 6.3688 6.6078 6.6078 7.3095 7.3095 7.6271 7.6271 7.9590 7.9590 8.2326 8.2326 11.9531 11.9531 13.3757 13.3757 16.9732 16.9732 17.3050 17.3050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4178 ( 4300 PWs) bands (ev): -76.5516 -76.5516 -76.5516 -76.5516 -45.3777 -45.3777 -45.3765 -45.3765 -40.9737 -40.9737 -40.9715 -40.9715 -40.8456 -40.8456 -40.8438 -40.8438 -15.9149 -15.9149 -15.8308 -15.8308 -15.7270 -15.7270 -15.7128 -15.7128 1.0669 1.0669 1.2127 1.2127 1.3494 1.3494 1.5016 1.5016 1.5358 1.5358 1.6063 1.6063 2.2251 2.2251 2.3350 2.3350 2.6857 2.6857 2.9840 2.9840 3.3910 3.3910 3.5838 3.5838 5.7582 5.7582 5.8739 5.8739 6.0235 6.0235 6.1308 6.1308 6.4106 6.4106 6.5916 6.5916 7.0140 7.0140 7.0636 7.0636 8.0161 8.0161 8.3134 8.3134 13.0119 13.0119 14.3014 14.3014 17.2553 17.2553 17.6204 17.6204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6267 ( 4294 PWs) bands (ev): -76.5513 -76.5513 -76.5513 -76.5513 -45.3794 -45.3794 -45.3783 -45.3783 -40.9798 -40.9798 -40.9773 -40.9773 -40.8439 -40.8439 -40.8431 -40.8431 -15.8308 -15.8308 -15.7852 -15.7852 -15.7654 -15.7654 -15.7449 -15.7449 1.1142 1.1142 1.1461 1.1461 1.3088 1.3088 1.3760 1.3760 1.6615 1.6615 1.8162 1.8162 2.2649 2.2649 2.4136 2.4136 2.8474 2.8474 2.8742 2.8742 3.3732 3.3732 3.5130 3.5130 5.6590 5.6590 5.7274 5.7274 5.9076 5.9076 6.0609 6.0609 6.4653 6.4653 6.6081 6.6081 6.7240 6.7240 6.7840 6.7840 8.2219 8.2219 8.3342 8.3342 14.4200 14.4200 15.4890 15.4890 16.0081 16.0081 16.8247 16.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 4306 PWs) bands (ev): -76.5523 -76.5523 -76.5521 -76.5521 -45.3751 -45.3751 -45.3726 -45.3726 -40.9633 -40.9633 -40.9602 -40.9602 -40.8497 -40.8497 -40.8437 -40.8437 -16.1015 -16.1015 -15.8522 -15.8522 -15.6759 -15.6759 -15.6562 -15.6562 0.3338 0.3338 0.7760 0.7760 1.2892 1.2892 1.3320 1.3320 1.9379 1.9379 1.9617 1.9617 2.4131 2.4131 2.5855 2.5855 2.9074 2.9074 3.2112 3.2112 3.4365 3.4365 3.7923 3.7923 5.6140 5.6140 5.8171 5.8171 5.9399 5.9399 5.9675 5.9675 6.2262 6.2262 6.7913 6.7913 6.8708 6.8708 8.0715 8.0715 8.1982 8.1982 8.3976 8.3976 10.8353 10.8353 14.5745 14.5745 15.1013 15.1013 17.3285 17.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2089 ( 4290 PWs) bands (ev): -76.5521 -76.5521 -76.5519 -76.5519 -45.3760 -45.3760 -45.3737 -45.3737 -40.9665 -40.9665 -40.9636 -40.9636 -40.8488 -40.8488 -40.8434 -40.8434 -16.0619 -16.0619 -15.8339 -15.8339 -15.6899 -15.6899 -15.6690 -15.6690 0.4541 0.4541 0.9006 0.9006 1.2895 1.2895 1.3278 1.3278 2.0262 2.0262 2.1055 2.1055 2.1443 2.1443 2.5204 2.5204 2.6680 2.6680 3.2873 3.2873 3.3283 3.3283 3.7397 3.7397 5.6732 5.6732 5.8254 5.8254 6.0005 6.0005 6.0348 6.0348 6.2457 6.2457 6.7358 6.7358 6.9972 6.9972 7.7400 7.7400 7.9960 7.9960 8.4097 8.4097 11.2872 11.2872 14.8993 14.8993 15.4805 15.4805 17.5191 17.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0625 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4178 ( 4301 PWs) bands (ev): -76.5517 -76.5517 -76.5515 -76.5515 -45.3779 -45.3779 -45.3762 -45.3762 -40.9738 -40.9738 -40.9714 -40.9714 -40.8465 -40.8465 -40.8428 -40.8428 -15.9649 -15.9649 -15.7973 -15.7973 -15.7237 -15.7237 -15.6978 -15.6978 0.7425 0.7425 1.1500 1.1500 1.3940 1.3940 1.4499 1.4499 1.5395 1.5395 1.9199 1.9199 2.3069 2.3069 2.4339 2.4339 2.7079 2.7079 3.1011 3.1011 3.1915 3.1915 3.6639 3.6639 5.6985 5.6985 5.8548 5.8548 6.0112 6.0112 6.1734 6.1734 6.3055 6.3055 6.6180 6.6180 6.9982 6.9982 7.4507 7.4507 7.6053 7.6053 8.3383 8.3383 12.4369 12.4369 15.6638 15.6638 16.3903 16.3903 17.4225 17.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6267 ( 4308 PWs) bands (ev): -76.5513 -76.5513 -76.5512 -76.5512 -45.3794 -45.3794 -45.3784 -45.3784 -40.9795 -40.9795 -40.9776 -40.9776 -40.8442 -40.8442 -40.8429 -40.8429 -15.8628 -15.8628 -15.7906 -15.7906 -15.7518 -15.7518 -15.7206 -15.7206 1.0227 1.0227 1.1489 1.1489 1.2754 1.2754 1.4383 1.4383 1.6579 1.6579 1.8981 1.8981 2.2483 2.2483 2.3656 2.3656 2.9362 2.9362 3.0075 3.0075 3.1354 3.1354 3.4622 3.4622 5.7167 5.7167 5.8849 5.8849 5.9351 5.9351 6.1434 6.1434 6.3472 6.3472 6.6432 6.6432 6.7014 6.7014 7.2563 7.2563 7.6303 7.6303 8.2679 8.2679 13.9706 13.9706 15.6130 15.6130 16.9215 16.9215 17.5199 17.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 4298 PWs) bands (ev): -76.5522 -76.5522 -76.5521 -76.5521 -45.3743 -45.3743 -45.3734 -45.3734 -40.9623 -40.9623 -40.9611 -40.9611 -40.8478 -40.8478 -40.8456 -40.8456 -16.0202 -16.0202 -15.9226 -15.9226 -15.6783 -15.6783 -15.6675 -15.6675 0.4695 0.4695 0.7525 0.7525 1.2959 1.2959 1.3213 1.3213 1.9626 1.9626 2.1628 2.1628 2.5407 2.5407 2.5552 2.5552 2.7413 2.7413 2.8595 2.8595 3.3954 3.3954 3.5981 3.5981 5.7266 5.7266 5.8633 5.8633 5.9383 5.9383 5.9963 5.9963 6.3967 6.3967 6.6205 6.6205 7.2907 7.2907 7.8638 7.8638 8.0944 8.0944 8.1835 8.1835 11.9137 11.9137 13.2942 13.2942 15.5775 15.5775 16.4976 16.4976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2089 ( 4296 PWs) bands (ev): -76.5520 -76.5520 -76.5519 -76.5519 -45.3753 -45.3753 -45.3744 -45.3744 -40.9658 -40.9658 -40.9644 -40.9644 -40.8471 -40.8471 -40.8450 -40.8450 -15.9871 -15.9871 -15.8974 -15.8974 -15.6920 -15.6920 -15.6803 -15.6803 0.5819 0.5819 0.8775 0.8775 1.2849 1.2849 1.2933 1.2933 2.0806 2.0806 2.1667 2.1667 2.3128 2.3128 2.4156 2.4156 2.6128 2.6128 2.9774 2.9774 3.3873 3.3873 3.5625 3.5625 5.7724 5.7724 5.8713 5.8713 6.0094 6.0094 6.0626 6.0626 6.3750 6.3750 6.5735 6.5735 7.3243 7.3243 7.6339 7.6339 7.9710 7.9710 8.1337 8.1337 12.2970 12.2970 13.6334 13.6334 15.8842 15.8842 16.7515 16.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4178 ( 4297 PWs) bands (ev): -76.5516 -76.5516 -76.5516 -76.5516 -45.3776 -45.3776 -45.3766 -45.3766 -40.9735 -40.9735 -40.9717 -40.9717 -40.8454 -40.8454 -40.8439 -40.8439 -15.9087 -15.9087 -15.8412 -15.8412 -15.7248 -15.7248 -15.7096 -15.7096 0.8376 0.8376 1.1198 1.1198 1.3602 1.3602 1.3695 1.3695 1.5920 1.5920 1.8339 1.8339 2.2994 2.2994 2.5377 2.5377 2.7365 2.7365 3.0057 3.0057 3.3222 3.3222 3.5399 3.5399 5.7651 5.7651 5.8747 5.8747 6.0117 6.0117 6.1253 6.1253 6.3705 6.3705 6.5437 6.5437 7.0304 7.0304 7.2655 7.2655 7.8857 7.8857 8.2099 8.2099 13.2766 13.2766 14.4914 14.4914 16.5861 16.5861 17.2794 17.2794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6267 ( 4300 PWs) bands (ev): -76.5513 -76.5513 -76.5513 -76.5513 -45.3794 -45.3794 -45.3784 -45.3784 -40.9796 -40.9796 -40.9775 -40.9775 -40.8438 -40.8438 -40.8432 -40.8432 -15.8338 -15.8338 -15.7955 -15.7955 -15.7605 -15.7605 -15.7353 -15.7353 1.0226 1.0226 1.1294 1.1294 1.2479 1.2479 1.3932 1.3932 1.6506 1.6506 1.8781 1.8781 2.1937 2.1937 2.2915 2.2915 3.0003 3.0003 3.0471 3.0471 3.3575 3.3575 3.5300 3.5300 5.6865 5.6865 5.8176 5.8176 5.9175 5.9175 6.0655 6.0655 6.4133 6.4133 6.6021 6.6021 6.7246 6.7246 6.9740 6.9740 7.9885 7.9885 8.2844 8.2844 14.5984 14.5984 15.5782 15.5782 16.2178 16.2178 16.9379 16.9379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 4294 PWs) bands (ev): -76.5522 -76.5522 -76.5521 -76.5521 -45.3740 -45.3740 -45.3736 -45.3736 -40.9620 -40.9620 -40.9615 -40.9615 -40.8471 -40.8471 -40.8462 -40.8462 -15.9903 -15.9903 -15.9530 -15.9530 -15.6745 -15.6745 -15.6691 -15.6691 0.3437 0.3437 0.4688 0.4688 1.2730 1.2730 1.2873 1.2873 2.3388 2.3388 2.3669 2.3669 2.6642 2.6642 2.7424 2.7424 2.8786 2.8786 3.1024 3.1024 3.1211 3.1211 3.4090 3.4090 5.5757 5.5757 5.6917 5.6917 5.8659 5.8659 5.9178 5.9178 6.4752 6.4752 6.5600 6.5600 7.3308 7.3308 7.5517 7.5517 8.1723 8.1723 8.2200 8.2200 12.8498 12.8498 13.8095 13.8095 14.4835 14.4835 15.2893 15.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2089 ( 4284 PWs) bands (ev): -76.5520 -76.5520 -76.5520 -76.5520 -45.3750 -45.3750 -45.3746 -45.3746 -40.9654 -40.9654 -40.9648 -40.9648 -40.8465 -40.8465 -40.8457 -40.8457 -15.9602 -15.9602 -15.9260 -15.9260 -15.6873 -15.6873 -15.6815 -15.6815 0.4551 0.4551 0.5800 0.5800 1.2475 1.2475 1.2648 1.2648 2.3429 2.3429 2.4429 2.4429 2.5073 2.5073 2.5560 2.5560 2.8807 2.8807 3.0691 3.0691 3.1396 3.1396 3.3248 3.3248 5.6652 5.6652 5.7681 5.7681 5.9482 5.9482 6.0053 6.0053 6.4152 6.4152 6.4940 6.4940 7.4083 7.4083 7.5680 7.5680 7.9845 7.9845 8.0235 8.0235 13.1633 13.1633 14.0707 14.0707 14.8044 14.8044 15.5580 15.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4178 ( 4297 PWs) bands (ev): -76.5516 -76.5516 -76.5516 -76.5516 -45.3773 -45.3773 -45.3769 -45.3769 -40.9730 -40.9730 -40.9721 -40.9721 -40.8450 -40.8450 -40.8444 -40.8444 -15.8910 -15.8910 -15.8655 -15.8655 -15.7166 -15.7166 -15.7091 -15.7091 0.7158 0.7158 0.8246 0.8246 1.2945 1.2945 1.3111 1.3111 1.8195 1.8195 1.9310 1.9310 2.5446 2.5446 2.6267 2.6267 2.9244 2.9244 3.0843 3.0843 3.2112 3.2112 3.3920 3.3920 5.8002 5.8002 5.8538 5.8538 6.0160 6.0160 6.1380 6.1380 6.2991 6.2991 6.4231 6.4231 7.2596 7.2596 7.5052 7.5052 7.6706 7.6706 7.9369 7.9369 13.9902 13.9902 14.7817 14.7817 15.5880 15.5880 16.2174 16.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9158 0.9158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6267 ( 4297 PWs) bands (ev): -76.5513 -76.5513 -76.5513 -76.5513 -45.3791 -45.3791 -45.3787 -45.3787 -40.9791 -40.9791 -40.9780 -40.9780 -40.8437 -40.8437 -40.8434 -40.8434 -15.8318 -15.8318 -15.8174 -15.8174 -15.7423 -15.7423 -15.7313 -15.7313 0.9210 0.9210 0.9891 0.9891 1.3152 1.3152 1.4717 1.4717 1.5669 1.5669 1.7697 1.7697 2.1974 2.1974 2.2316 2.2316 3.2139 3.2139 3.2933 3.2933 3.3313 3.3313 3.4943 3.4943 5.8078 5.8078 5.8861 5.8861 5.9574 5.9574 6.0822 6.0822 6.3309 6.3309 6.4926 6.4926 6.9572 6.9572 7.2372 7.2372 7.6986 7.6986 7.9960 7.9960 15.1009 15.1009 15.6398 15.6398 16.5809 16.5809 16.6727 16.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5824 0.5824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7031 ev ! total energy = -713.64603083 Ry Harris-Foulkes estimate = -713.64603083 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -378.92424872 Ry hartree contribution = 218.84369040 Ry xc contribution = -99.68323425 Ry ewald contribution = -453.88204961 Ry smearing contrib. (-TS) = -0.00018866 Ry convergence has been achieved in 9 iterations Writing output data file PdF2.save init_run : 1.10s CPU 1.17s WALL ( 1 calls) electrons : 31.10s CPU 31.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.82s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 25.78s CPU 26.37s WALL ( 10 calls) sum_band : 4.62s CPU 4.71s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 0.60s CPU 0.63s WALL ( 10 calls) mix_rho : 0.05s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 504 calls) cegterg : 24.97s CPU 25.36s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.64s WALL ( 240 calls) addusdens : 0.53s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 15.11s CPU 15.51s WALL ( 854 calls) s_psi : 0.89s CPU 0.88s WALL ( 854 calls) g_psi : 0.03s CPU 0.04s WALL ( 590 calls) cdiaghg : 6.60s CPU 6.77s WALL ( 806 calls) cegterg:over : 0.96s CPU 0.96s WALL ( 590 calls) cegterg:upda : 0.78s CPU 0.69s WALL ( 590 calls) cegterg:last : 0.32s CPU 0.32s WALL ( 240 calls) cdiaghg:chol : 0.39s CPU 0.39s WALL ( 806 calls) cdiaghg:inve : 0.27s CPU 0.24s WALL ( 806 calls) cdiaghg:para : 0.36s CPU 0.44s WALL ( 1612 calls) Called by h_psi: h_psi:vloc : 12.87s CPU 13.24s WALL ( 854 calls) h_psi:vnl : 2.17s CPU 2.20s WALL ( 854 calls) add_vuspsi : 0.98s CPU 1.06s WALL ( 854 calls) General routines calbec : 1.55s CPU 1.52s WALL ( 1094 calls) fft : 0.09s CPU 0.13s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 13.85s CPU 14.33s WALL ( 217888 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 6.08s CPU 6.40s WALL ( 218272 calls) PWSCF : 35.11s CPU 37.00s WALL This run was terminated on: 17:58: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=