Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:10 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 145 43 12 7937 1261 188 Max 146 44 13 7942 1283 192 Sum 5249 1549 437 285809 45769 6859 bravais-lattice index = 14 lattice parameter (alat) = 10.1573 a.u. unit-cell volume = 1047.9291 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.157277 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) N 5.00 14.00670 N( 1.00) 24 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 285809 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 328, 86) NL pseudopotentials 0.49 Mb ( 164, 194) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7939) G-vector shells 0.01 Mb ( 1208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.72 Mb ( 328, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.51 Mb ( 194, 2, 86) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 71.97326, renormalised to 72.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 70.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 7.9 secs total energy = -413.26271195 Ry Harris-Foulkes estimate = -413.99257900 Ry estimated scf accuracy < 1.01998132 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 4.0 total cpu time spent up to now is 12.0 secs total energy = -413.10931798 Ry Harris-Foulkes estimate = -414.86176061 Ry estimated scf accuracy < 5.39776880 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.5 total cpu time spent up to now is 15.4 secs total energy = -413.89042415 Ry Harris-Foulkes estimate = -413.90511812 Ry estimated scf accuracy < 0.02919281 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-05, avg # of iterations = 4.0 total cpu time spent up to now is 19.7 secs total energy = -413.92605796 Ry Harris-Foulkes estimate = -413.92932955 Ry estimated scf accuracy < 0.00875844 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.5 total cpu time spent up to now is 22.6 secs total energy = -413.92653884 Ry Harris-Foulkes estimate = -413.92721103 Ry estimated scf accuracy < 0.00182007 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 3.0 total cpu time spent up to now is 26.1 secs total energy = -413.92725166 Ry Harris-Foulkes estimate = -413.92734406 Ry estimated scf accuracy < 0.00023833 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 2.3 total cpu time spent up to now is 29.0 secs total energy = -413.92728874 Ry Harris-Foulkes estimate = -413.92729690 Ry estimated scf accuracy < 0.00002165 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 3.1 total cpu time spent up to now is 32.6 secs total energy = -413.92729706 Ry Harris-Foulkes estimate = -413.92729681 Ry estimated scf accuracy < 0.00000160 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 35.7 secs total energy = -413.92729710 Ry Harris-Foulkes estimate = -413.92729739 Ry estimated scf accuracy < 0.00000064 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 38.6 secs total energy = -413.92729717 Ry Harris-Foulkes estimate = -413.92729718 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-11, avg # of iterations = 4.4 total cpu time spent up to now is 43.2 secs total energy = -413.92729721 Ry Harris-Foulkes estimate = -413.92729721 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 1.0 total cpu time spent up to now is 45.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -20.4708 -20.4708 -17.7847 -17.7847 -17.5271 -17.5271 -17.5271 -17.5271 -15.5881 -15.5881 -15.5879 -15.5879 -15.5879 -15.5879 -7.5234 -7.5234 -7.5234 -7.5234 -7.1955 -7.1955 -5.2989 -5.2989 -4.4938 -4.4938 -4.4938 -4.4938 -3.1502 -3.1502 -3.1502 -3.1502 -2.5077 -2.5077 -2.4351 -2.4351 -2.4351 -2.4351 -2.4183 -2.4183 -2.4067 -2.4067 -2.4067 -2.4067 -1.9040 -1.9040 -1.8638 -1.8638 -1.8638 -1.8638 -0.7808 -0.7808 -0.7354 -0.7354 -0.7354 -0.7354 1.3516 1.3516 1.3589 1.3589 1.3589 1.3589 1.7819 1.7819 1.7819 1.7819 1.8046 1.8046 3.5075 3.5075 5.0387 5.0387 5.0677 5.0677 5.0677 5.0677 5.6904 5.6904 5.6904 5.6904 5.7157 5.7157 5.7241 5.7241 5.7241 5.7241 6.2804 6.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5686 PWs) bands (ev): -20.4680 -20.4680 -17.7616 -17.7616 -17.5486 -17.5486 -17.5134 -17.5134 -15.6320 -15.6320 -15.5882 -15.5882 -15.5874 -15.5874 -7.5255 -7.5255 -7.4264 -7.4264 -7.1337 -7.1337 -5.2644 -5.2644 -4.4899 -4.4899 -4.4124 -4.4124 -3.2232 -3.2232 -3.1489 -3.1489 -2.7930 -2.7930 -2.5933 -2.5933 -2.5118 -2.5118 -2.4331 -2.4331 -2.4229 -2.4229 -2.3991 -2.3991 -1.9396 -1.9396 -1.7755 -1.7755 -1.6708 -1.6708 -0.8667 -0.8667 -0.8441 -0.8441 -0.7712 -0.7712 1.3817 1.3817 1.4057 1.4057 1.4250 1.4250 1.7485 1.7485 1.7507 1.7507 1.7719 1.7719 3.8596 3.8596 5.0273 5.0273 5.0984 5.0984 5.1711 5.1711 5.4801 5.4801 5.6947 5.6947 5.7267 5.7267 5.7367 5.7367 6.0172 6.0172 6.5571 6.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.4000 ( 5718 PWs) bands (ev): -20.4635 -20.4635 -17.7087 -17.7087 -17.5990 -17.5990 -17.4898 -17.4898 -15.7037 -15.7037 -15.5887 -15.5887 -15.5866 -15.5866 -7.5276 -7.5276 -7.4110 -7.4110 -6.8308 -6.8308 -5.2181 -5.2181 -4.4815 -4.4815 -4.2527 -4.2527 -3.4491 -3.4491 -3.3372 -3.3372 -3.1463 -3.1463 -2.7506 -2.7506 -2.5091 -2.5091 -2.4415 -2.4415 -2.4325 -2.4325 -2.3842 -2.3842 -2.0423 -2.0423 -1.5439 -1.5439 -1.3849 -1.3849 -1.1080 -1.1080 -1.0549 -1.0549 -0.8129 -0.8129 1.4355 1.4355 1.4962 1.4962 1.5296 1.5296 1.6842 1.6842 1.6944 1.6944 1.7211 1.7211 4.4587 4.4587 5.1424 5.1424 5.1611 5.1611 5.1795 5.1795 5.4015 5.4015 5.5973 5.5973 5.6166 5.6166 5.7397 5.7397 6.3768 6.3768 7.1924 7.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0677 0.0677 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 0.2000 ( 5706 PWs) bands (ev): -20.4655 -20.4655 -17.7383 -17.7383 -17.5496 -17.5496 -17.5184 -17.5184 -15.6382 -15.6382 -15.6282 -15.6282 -15.5877 -15.5877 -7.4890 -7.4890 -7.3133 -7.3133 -7.1151 -7.1151 -5.2363 -5.2363 -4.4575 -4.4575 -4.3898 -4.3898 -3.2487 -3.2487 -3.1896 -3.1896 -2.8193 -2.8193 -2.7604 -2.7604 -2.6201 -2.6201 -2.5487 -2.5487 -2.5115 -2.5115 -2.4119 -2.4119 -1.8736 -1.8736 -1.8239 -1.8239 -1.4791 -1.4791 -1.0242 -1.0242 -0.8733 -0.8733 -0.6814 -0.6814 1.3877 1.3877 1.4157 1.4157 1.4796 1.4796 1.6700 1.6700 1.7018 1.7018 1.7720 1.7720 4.1628 4.1628 5.1047 5.1047 5.1428 5.1428 5.2055 5.2055 5.5316 5.5316 5.5711 5.5711 5.7024 5.7024 5.8905 5.8905 6.1585 6.1585 6.7525 6.7525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5709 PWs) bands (ev): -20.4613 -20.4613 -17.6819 -17.6819 -17.5966 -17.5966 -17.4983 -17.4983 -15.7069 -15.7069 -15.6350 -15.6350 -15.5881 -15.5881 -7.4624 -7.4624 -7.2966 -7.2966 -6.8224 -6.8224 -5.1942 -5.1942 -4.4327 -4.4327 -4.3117 -4.3117 -3.4722 -3.4722 -3.3516 -3.3516 -3.2037 -3.2037 -2.7458 -2.7458 -2.7385 -2.7385 -2.5587 -2.5587 -2.5126 -2.5126 -2.3965 -2.3965 -1.9200 -1.9200 -1.7573 -1.7573 -1.2406 -1.2406 -1.1381 -1.1381 -0.9197 -0.9197 -0.7184 -0.7184 1.4043 1.4043 1.4298 1.4298 1.5573 1.5573 1.5876 1.5876 1.6515 1.6515 1.7222 1.7222 4.6543 4.6543 5.2300 5.2300 5.2495 5.2495 5.2619 5.2619 5.4174 5.4174 5.5845 5.5845 5.7184 5.7184 5.7838 5.7838 6.5785 6.5785 7.2268 7.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.0220 0.0220 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 0.4000 ( 5678 PWs) bands (ev): -20.4577 -20.4577 -17.6378 -17.6378 -17.5770 -17.5770 -17.5270 -17.5270 -15.7186 -15.7186 -15.7074 -15.7074 -15.5872 -15.5872 -7.5187 -7.5187 -6.8610 -6.8610 -6.8024 -6.8024 -5.2145 -5.2145 -4.5156 -4.5156 -4.3051 -4.3051 -3.5173 -3.5173 -3.3991 -3.3991 -3.2890 -3.2890 -3.1065 -3.1065 -2.7663 -2.7663 -2.7307 -2.7307 -2.5158 -2.5158 -2.4144 -2.4144 -1.8495 -1.8495 -1.6545 -1.6545 -1.1775 -1.1775 -1.1501 -1.1501 -1.1122 -1.1122 -0.3879 -0.3879 1.2600 1.2600 1.3360 1.3360 1.3901 1.3901 1.6329 1.6329 1.6775 1.6775 1.7459 1.7459 4.9338 4.9338 5.2820 5.2820 5.3043 5.3043 5.3627 5.3627 5.4565 5.4565 5.6416 5.6416 5.7987 5.7987 6.1902 6.1902 6.6329 6.6329 7.5363 7.5363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9892 0.9892 0.5566 0.5566 0.0013 0.0013 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 0.2000 ( 5689 PWs) bands (ev): -20.4631 -20.4631 -17.7151 -17.7151 -17.5359 -17.5359 -17.5357 -17.5357 -15.6387 -15.6387 -15.6386 -15.6386 -15.6263 -15.6263 -7.3143 -7.3143 -7.3086 -7.3086 -7.1151 -7.1151 -5.2178 -5.2178 -4.4442 -4.4442 -4.3772 -4.3772 -3.2474 -3.2474 -3.2473 -3.2473 -2.8418 -2.8418 -2.7655 -2.7655 -2.7425 -2.7425 -2.6214 -2.6214 -2.6150 -2.6150 -2.5144 -2.5144 -2.1438 -2.1438 -1.4769 -1.4769 -1.4498 -1.4498 -1.1060 -1.1060 -0.7261 -0.7261 -0.7198 -0.7198 1.3035 1.3035 1.4753 1.4753 1.4883 1.4883 1.5752 1.5752 1.7076 1.7076 1.7187 1.7187 4.4227 4.4227 5.1969 5.1969 5.2135 5.2135 5.2766 5.2766 5.5654 5.5654 5.5983 5.5983 5.5994 5.5994 6.1435 6.1435 6.1465 6.1465 6.9165 6.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 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 0.4000 ( 5694 PWs) bands (ev): -20.4593 -20.4593 -17.6624 -17.6624 -17.5796 -17.5796 -17.5117 -17.5117 -15.7118 -15.7118 -15.6382 -15.6382 -15.6345 -15.6345 -7.3059 -7.3059 -7.2370 -7.2370 -6.8280 -6.8280 -5.2103 -5.2103 -4.4814 -4.4814 -4.3323 -4.3323 -3.3809 -3.3809 -3.3277 -3.3277 -3.2429 -3.2429 -2.7910 -2.7910 -2.7468 -2.7468 -2.7282 -2.7282 -2.6216 -2.6216 -2.5130 -2.5130 -2.2412 -2.2412 -1.4202 -1.4202 -1.1833 -1.1833 -1.1526 -1.1526 -0.8195 -0.8195 -0.6270 -0.6270 1.2128 1.2128 1.4780 1.4780 1.5100 1.5100 1.5515 1.5515 1.6263 1.6263 1.6683 1.6683 4.8139 4.8139 5.2780 5.2780 5.3506 5.3506 5.4027 5.4027 5.5044 5.5044 5.6020 5.6020 5.6951 5.6951 6.0181 6.0181 6.5529 6.5529 7.3432 7.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.7528 0.7528 0.0619 0.0619 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 0.4000 ( 5728 PWs) bands (ev): -20.4560 -20.4560 -17.6158 -17.6158 -17.5672 -17.5672 -17.5315 -17.5315 -15.7217 -15.7217 -15.7127 -15.7127 -15.6389 -15.6389 -7.2926 -7.2926 -6.8514 -6.8514 -6.8074 -6.8074 -5.2461 -5.2461 -4.5674 -4.5674 -4.3936 -4.3936 -3.4037 -3.4037 -3.3800 -3.3800 -3.3180 -3.3180 -3.1196 -3.1196 -2.7545 -2.7545 -2.7390 -2.7390 -2.7186 -2.7186 -2.5130 -2.5130 -2.3875 -2.3875 -1.2227 -1.2227 -1.1166 -1.1166 -1.0785 -1.0785 -0.8498 -0.8498 -0.3859 -0.3859 1.0133 1.0133 1.3156 1.3156 1.4909 1.4909 1.5084 1.5084 1.5558 1.5558 1.6664 1.6664 5.0351 5.0351 5.3859 5.3859 5.4308 5.4308 5.4864 5.4864 5.5340 5.5340 5.6286 5.6286 5.9608 5.9608 6.3231 6.3231 6.6520 6.6520 7.5987 7.5987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1851 0.1851 0.0083 0.0083 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 = 0.4000 0.4000 0.4000 ( 5718 PWs) bands (ev): -20.4533 -20.4533 -17.5756 -17.5756 -17.5466 -17.5466 -17.5461 -17.5461 -15.7258 -15.7258 -15.7255 -15.7255 -15.7203 -15.7203 -6.8362 -6.8362 -6.8303 -6.8303 -6.8109 -6.8109 -5.3256 -5.3256 -4.6503 -4.6503 -4.6166 -4.6166 -3.3999 -3.3999 -3.3994 -3.3994 -3.2667 -3.2667 -3.1135 -3.1135 -3.0822 -3.0822 -2.7370 -2.7370 -2.7362 -2.7362 -2.7105 -2.7105 -2.5053 -2.5053 -1.0261 -1.0261 -1.0091 -1.0091 -1.0076 -1.0076 -0.3860 -0.3860 -0.3858 -0.3858 0.7165 0.7165 1.2743 1.2743 1.3158 1.3158 1.3218 1.3218 1.5471 1.5471 1.5476 1.5476 5.1834 5.1834 5.5391 5.5391 5.5469 5.5469 5.6052 5.6052 5.6193 5.6193 5.6237 5.6237 6.4038 6.4038 6.6251 6.6251 6.6353 6.6353 7.7809 7.7809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 5709 PWs) bands (ev): -20.4613 -20.4613 -17.6881 -17.6881 -17.5831 -17.5831 -17.5056 -17.5056 -15.7087 -15.7087 -15.6344 -15.6344 -15.5868 -15.5868 -7.5215 -7.5215 -7.2127 -7.2127 -6.8360 -6.8360 -5.2184 -5.2184 -4.4991 -4.4991 -4.2748 -4.2748 -3.3746 -3.3746 -3.3082 -3.3082 -3.1952 -3.1952 -2.8068 -2.8068 -2.7561 -2.7561 -2.5980 -2.5980 -2.5117 -2.5117 -2.4305 -2.4305 -1.9363 -1.9363 -1.5852 -1.5852 -1.2805 -1.2805 -1.1516 -1.1516 -1.0998 -1.0998 -0.6044 -0.6044 1.3996 1.3996 1.4205 1.4205 1.5513 1.5513 1.5725 1.5725 1.6779 1.6779 1.7444 1.7444 4.6535 4.6535 5.1792 5.1792 5.2294 5.2294 5.3237 5.3237 5.4234 5.4234 5.6125 5.6125 5.6795 5.6795 5.9005 5.9005 6.3995 6.3995 7.2964 7.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9564 0.9564 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3658 ev ! total energy = -413.92729720 Ry Harris-Foulkes estimate = -413.92729721 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.23835896 Ry hartree contribution = 106.75844017 Ry xc contribution = -102.16161402 Ry ewald contribution = -284.28500884 Ry smearing contrib. (-TS) = -0.00075556 Ry convergence has been achieved in 12 iterations Writing output data file RbCdxNO2x3.save init_run : 1.76s CPU 2.05s WALL ( 1 calls) electrons : 37.03s CPU 40.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 0.98s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 28.20s CPU 28.82s WALL ( 12 calls) sum_band : 6.31s CPU 7.75s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.18s CPU 0.18s WALL ( 13 calls) newd : 2.29s CPU 4.03s WALL ( 13 calls) mix_rho : 0.12s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 275 calls) cegterg : 27.33s CPU 27.68s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.46s WALL ( 132 calls) addusdens : 2.02s CPU 3.42s WALL ( 12 calls) Called by *egterg: h_psi : 17.41s CPU 17.61s WALL ( 537 calls) s_psi : 1.09s CPU 1.08s WALL ( 537 calls) g_psi : 0.04s CPU 0.04s WALL ( 394 calls) cdiaghg : 6.59s CPU 6.59s WALL ( 526 calls) cegterg:over : 1.15s CPU 1.15s WALL ( 394 calls) cegterg:upda : 0.70s CPU 0.85s WALL ( 394 calls) cegterg:last : 0.29s CPU 0.31s WALL ( 132 calls) cdiaghg:chol : 0.33s CPU 0.39s WALL ( 526 calls) cdiaghg:inve : 0.25s CPU 0.27s WALL ( 526 calls) cdiaghg:para : 0.52s CPU 0.51s WALL ( 1052 calls) Called by h_psi: h_psi:vloc : 14.91s CPU 15.06s WALL ( 537 calls) h_psi:vnl : 2.42s CPU 2.48s WALL ( 537 calls) add_vuspsi : 1.21s CPU 1.21s WALL ( 537 calls) General routines calbec : 1.68s CPU 1.72s WALL ( 669 calls) fft : 0.51s CPU 0.52s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 15.40s CPU 15.79s WALL ( 148708 calls) interpolate : 0.13s CPU 0.13s WALL ( 100 calls) Parallel routines fft_scatter : 5.34s CPU 5.65s WALL ( 149195 calls) PWSCF : 42.22s CPU 48.81s WALL This run was terminated on: 16:52:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=