Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46: 9 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 143 42 11 7725 1224 182 Max 144 43 13 7729 1247 188 Sum 5153 1513 429 278177 44299 6667 bravais-lattice index = 14 lattice parameter (alat) = 10.0628 a.u. unit-cell volume = 1018.9558 (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)= 10.062791 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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) K 9.00 39.09830 K( 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: 278177 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 44299 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 314, 86) NL pseudopotentials 0.46 Mb ( 157, 194) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7729) G-vector shells 0.01 Mb ( 1185) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 314, 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 71.97728, 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: 69.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 7.9 secs total energy = -412.90819485 Ry Harris-Foulkes estimate = -413.59280566 Ry estimated scf accuracy < 0.96822992 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.9 total cpu time spent up to now is 11.9 secs total energy = -412.79870355 Ry Harris-Foulkes estimate = -414.36373375 Ry estimated scf accuracy < 4.72237845 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.2 total cpu time spent up to now is 15.2 secs total energy = -413.49939428 Ry Harris-Foulkes estimate = -413.51321503 Ry estimated scf accuracy < 0.02793659 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 4.0 total cpu time spent up to now is 20.0 secs total energy = -413.53450893 Ry Harris-Foulkes estimate = -413.53844908 Ry estimated scf accuracy < 0.01036539 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 2.5 total cpu time spent up to now is 22.8 secs total energy = -413.53511087 Ry Harris-Foulkes estimate = -413.53596925 Ry estimated scf accuracy < 0.00231248 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 3.0 total cpu time spent up to now is 26.3 secs total energy = -413.53597279 Ry Harris-Foulkes estimate = -413.53607899 Ry estimated scf accuracy < 0.00029548 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.3 total cpu time spent up to now is 29.1 secs total energy = -413.53601311 Ry Harris-Foulkes estimate = -413.53601965 Ry estimated scf accuracy < 0.00002086 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 3.7 total cpu time spent up to now is 33.0 secs total energy = -413.53602244 Ry Harris-Foulkes estimate = -413.53602295 Ry estimated scf accuracy < 0.00000300 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 36.0 secs total energy = -413.53602287 Ry Harris-Foulkes estimate = -413.53602309 Ry estimated scf accuracy < 0.00000058 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 39.0 secs total energy = -413.53602294 Ry Harris-Foulkes estimate = -413.53602296 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-11, avg # of iterations = 3.7 total cpu time spent up to now is 42.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -24.2834 -24.2834 -18.1683 -18.1683 -17.8769 -17.8769 -17.8769 -17.8769 -15.8921 -15.8921 -15.8919 -15.8919 -15.8919 -15.8919 -7.9850 -7.9850 -7.7234 -7.7234 -7.7234 -7.7234 -7.6343 -7.6343 -7.6343 -7.6343 -7.3113 -7.3113 -3.2618 -3.2618 -3.2618 -3.2618 -2.6267 -2.6267 -2.6257 -2.6257 -2.6257 -2.6257 -2.6255 -2.6255 -2.5447 -2.5447 -2.5447 -2.5447 -2.2285 -2.2285 -2.2198 -2.2198 -2.2198 -2.2198 -1.0787 -1.0787 -1.0571 -1.0571 -1.0571 -1.0571 1.1974 1.1974 1.2041 1.2041 1.2041 1.2041 1.6201 1.6201 1.6201 1.6201 1.6438 1.6438 3.3856 3.3856 4.9453 4.9453 4.9699 4.9699 4.9699 4.9699 5.6084 5.6084 5.6084 5.6084 5.6122 5.6122 5.7640 5.7640 5.7640 5.7640 6.3301 6.3301 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 ( 5542 PWs) bands (ev): -24.2830 -24.2830 -18.1394 -18.1394 -17.8998 -17.8998 -17.8631 -17.8631 -15.9383 -15.9383 -15.8923 -15.8923 -15.8914 -15.8914 -8.0395 -8.0395 -7.8293 -7.8293 -7.7244 -7.7244 -7.5551 -7.5551 -7.4710 -7.4710 -7.1566 -7.1566 -3.3595 -3.3595 -3.2619 -3.2619 -3.0003 -3.0003 -2.7510 -2.7510 -2.6475 -2.6475 -2.6180 -2.6180 -2.6026 -2.6026 -2.5421 -2.5421 -2.2602 -2.2602 -2.1023 -2.1023 -1.9804 -1.9804 -1.1676 -1.1676 -1.1324 -1.1324 -1.0624 -1.0624 1.1914 1.1914 1.2288 1.2288 1.2537 1.2537 1.5722 1.5722 1.5827 1.5827 1.6042 1.6042 3.7468 3.7468 4.9499 4.9499 5.0153 5.0153 5.0773 5.0773 5.4225 5.4225 5.5885 5.5885 5.6431 5.6431 5.7482 5.7482 6.0822 6.0822 6.6161 6.6161 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 ( 5530 PWs) bands (ev): -24.2822 -24.2822 -18.0728 -18.0728 -17.9568 -17.9568 -17.8395 -17.8395 -16.0136 -16.0136 -15.8928 -15.8928 -15.8905 -15.8905 -8.1282 -8.1282 -7.8669 -7.8669 -7.7257 -7.7257 -7.5321 -7.5321 -7.2713 -7.2713 -6.7924 -6.7924 -3.6792 -3.6792 -3.4989 -3.4989 -3.2616 -3.2616 -2.9227 -2.9227 -2.6390 -2.6390 -2.6189 -2.6189 -2.5773 -2.5773 -2.5404 -2.5404 -2.3326 -2.3326 -1.8349 -1.8349 -1.6464 -1.6464 -1.4203 -1.4203 -1.3095 -1.3095 -1.0601 -1.0601 1.1678 1.1678 1.2864 1.2864 1.3357 1.3357 1.5014 1.5014 1.5198 1.5198 1.5388 1.5388 4.3777 4.3777 5.0741 5.0741 5.0906 5.0906 5.1347 5.1347 5.3105 5.3105 5.5016 5.5016 5.5997 5.5997 5.7063 5.7063 6.4256 6.4256 7.2811 7.2811 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 0.4646 0.4646 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 ( 5527 PWs) bands (ev): -24.2825 -24.2825 -18.1115 -18.1115 -17.9009 -17.9009 -17.8689 -17.8689 -15.9428 -15.9428 -15.9357 -15.9357 -15.8917 -15.8917 -8.0540 -8.0540 -7.8615 -7.8615 -7.7599 -7.7599 -7.4076 -7.4076 -7.3756 -7.3756 -7.0835 -7.0835 -3.3885 -3.3885 -3.3173 -3.3173 -3.0228 -3.0228 -2.9821 -2.9821 -2.7739 -2.7739 -2.7091 -2.7091 -2.6466 -2.6466 -2.5995 -2.5995 -2.1510 -2.1510 -2.1179 -2.1179 -1.8026 -1.8026 -1.3034 -1.3034 -1.1671 -1.1671 -0.9284 -0.9284 1.1507 1.1507 1.2042 1.2042 1.3231 1.3231 1.4907 1.4907 1.5233 1.5233 1.6095 1.6095 4.0611 4.0611 5.0285 5.0285 5.0731 5.0731 5.1256 5.1256 5.4477 5.4477 5.5045 5.5045 5.6216 5.6216 5.9089 5.9089 6.2234 6.2234 6.8128 6.8128 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 ( 5538 PWs) bands (ev): -24.2818 -24.2818 -18.0446 -18.0446 -17.9521 -17.9521 -17.8487 -17.8487 -16.0174 -16.0174 -15.9396 -15.9396 -15.8922 -15.8922 -8.0830 -8.0830 -7.9106 -7.9106 -7.7713 -7.7713 -7.3573 -7.3573 -7.1767 -7.1767 -6.7847 -6.7847 -3.7084 -3.7084 -3.5120 -3.5120 -3.3363 -3.3363 -2.9858 -2.9858 -2.9048 -2.9048 -2.7163 -2.7163 -2.6457 -2.6457 -2.5783 -2.5783 -2.1985 -2.1985 -1.9875 -1.9875 -1.5345 -1.5345 -1.4457 -1.4457 -1.1663 -1.1663 -0.9263 -0.9263 1.0661 1.0661 1.2253 1.2253 1.3745 1.3745 1.4166 1.4166 1.4765 1.4765 1.5516 1.5516 4.5815 4.5815 5.1713 5.1713 5.1905 5.1905 5.2146 5.2146 5.3306 5.3306 5.5087 5.5087 5.6837 5.6837 5.7655 5.7655 6.6411 6.6411 7.3049 7.3049 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 0.9990 0.9990 0.1652 0.1652 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 ( 5536 PWs) bands (ev): -24.2812 -24.2812 -17.9948 -17.9948 -17.9312 -17.9312 -17.8797 -17.8797 -16.0257 -16.0257 -16.0171 -16.0171 -15.8913 -15.8913 -8.1440 -8.1440 -7.8795 -7.8795 -7.7407 -7.7407 -7.1843 -7.1843 -6.9173 -6.9173 -6.7818 -6.7818 -3.7547 -3.7547 -3.6120 -3.6120 -3.5443 -3.5443 -3.4325 -3.4325 -2.9433 -2.9433 -2.8786 -2.8786 -2.6436 -2.6436 -2.5845 -2.5845 -2.0449 -2.0449 -1.9271 -1.9271 -1.4438 -1.4438 -1.4122 -1.4122 -1.3741 -1.3741 -0.5687 -0.5687 0.9890 0.9890 1.0526 1.0526 1.1397 1.1397 1.4637 1.4637 1.5039 1.5039 1.5942 1.5942 4.8735 4.8735 5.2170 5.2170 5.2561 5.2561 5.3374 5.3374 5.3997 5.3997 5.6031 5.6031 5.7393 5.7393 6.1843 6.1843 6.6774 6.6774 7.6218 7.6218 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 0.9988 0.9988 0.9792 0.9792 0.1073 0.1073 0.0012 0.0012 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 ( 5545 PWs) bands (ev): -24.2821 -24.2821 -18.0846 -18.0846 -17.8871 -17.8871 -17.8869 -17.8869 -15.9433 -15.9433 -15.9432 -15.9432 -15.9346 -15.9346 -8.0461 -8.0461 -7.8245 -7.8245 -7.8137 -7.8137 -7.3073 -7.3073 -7.2813 -7.2813 -7.0381 -7.0381 -3.3879 -3.3879 -3.3841 -3.3841 -3.0432 -3.0432 -2.9872 -2.9872 -2.9818 -2.9818 -2.7763 -2.7763 -2.7730 -2.7730 -2.6449 -2.6449 -2.4422 -2.4422 -1.7682 -1.7682 -1.7561 -1.7561 -1.3792 -1.3792 -0.9680 -0.9680 -0.9655 -0.9655 1.0210 1.0210 1.2978 1.2978 1.3069 1.3069 1.3969 1.3969 1.5302 1.5302 1.5433 1.5433 4.3329 4.3329 5.1273 5.1273 5.1432 5.1432 5.2044 5.2044 5.4964 5.4964 5.5237 5.5237 5.5290 5.5290 6.1925 6.1925 6.1939 6.1939 6.9776 6.9776 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 0.9995 0.9995 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 ( 5562 PWs) bands (ev): -24.2815 -24.2815 -18.0231 -18.0231 -17.9344 -17.9344 -17.8627 -17.8627 -16.0201 -16.0201 -15.9433 -15.9433 -15.9405 -15.9405 -8.0700 -8.0700 -7.8707 -7.8707 -7.7657 -7.7657 -7.2124 -7.2124 -7.1446 -7.1446 -6.8005 -6.8005 -3.6817 -3.6817 -3.5133 -3.5133 -3.3806 -3.3806 -3.0168 -3.0168 -2.9892 -2.9892 -2.9097 -2.9097 -2.7771 -2.7771 -2.6439 -2.6439 -2.5202 -2.5202 -1.6758 -1.6758 -1.4751 -1.4751 -1.4144 -1.4144 -1.0490 -1.0490 -0.8275 -0.8275 0.8852 0.8852 1.2907 1.2907 1.3110 1.3110 1.3605 1.3605 1.4460 1.4460 1.5029 1.5029 4.7485 4.7485 5.2156 5.2156 5.2940 5.2940 5.3418 5.3418 5.4362 5.4362 5.5522 5.5522 5.6478 5.6478 6.0294 6.0294 6.6071 6.6071 7.4209 7.4209 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 0.9989 0.9989 0.7451 0.7451 0.0801 0.0801 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 = 0.2000 0.4000 0.4000 ( 5546 PWs) bands (ev): -24.2808 -24.2808 -17.9723 -17.9723 -17.9210 -17.9210 -17.8842 -17.8842 -16.0282 -16.0282 -16.0214 -16.0214 -15.9439 -15.9439 -8.0654 -8.0654 -7.8442 -7.8442 -7.7449 -7.7449 -7.0927 -7.0927 -6.8972 -6.8972 -6.7862 -6.7862 -3.7241 -3.7241 -3.6325 -3.6325 -3.5489 -3.5489 -3.4645 -3.4645 -3.0008 -3.0008 -2.9278 -2.9278 -2.8825 -2.8825 -2.6638 -2.6638 -2.6212 -2.6212 -1.4685 -1.4685 -1.3773 -1.3773 -1.3373 -1.3373 -1.0643 -1.0643 -0.5663 -0.5663 0.6871 0.6871 1.1196 1.1196 1.2707 1.2707 1.3275 1.3275 1.3756 1.3756 1.5114 1.5114 4.9781 4.9781 5.3270 5.3270 5.3726 5.3726 5.4340 5.4340 5.4995 5.4995 5.5869 5.5869 5.9308 5.9308 6.3347 6.3347 6.7009 6.7009 7.6743 7.6743 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 0.2055 0.2055 0.0090 0.0090 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 ( 5565 PWs) bands (ev): -24.2802 -24.2802 -17.9305 -17.9305 -17.8998 -17.8998 -17.8993 -17.8993 -16.0315 -16.0315 -16.0314 -16.0314 -16.0276 -16.0276 -8.0055 -8.0055 -7.7588 -7.7588 -7.7480 -7.7480 -6.8568 -6.8568 -6.8516 -6.8516 -6.7923 -6.7923 -3.6827 -3.6827 -3.6623 -3.6623 -3.6594 -3.6594 -3.5537 -3.5537 -3.5535 -3.5535 -3.0226 -3.0226 -2.8789 -2.8789 -2.8773 -2.8773 -2.6300 -2.6300 -1.2782 -1.2782 -1.2766 -1.2766 -1.2527 -1.2527 -0.5662 -0.5662 -0.5655 -0.5655 0.4160 0.4160 1.0799 1.0799 1.1284 1.1284 1.1340 1.1340 1.3895 1.3895 1.3908 1.3908 5.1327 5.1327 5.4866 5.4866 5.4943 5.4943 5.5574 5.5574 5.5664 5.5664 5.5727 5.5727 6.4143 6.4143 6.6717 6.6717 6.6836 6.6836 7.8363 7.8363 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 ( 5538 PWs) bands (ev): -24.2818 -24.2818 -18.0500 -18.0500 -17.9394 -17.9394 -17.8562 -17.8562 -16.0164 -16.0164 -15.9418 -15.9418 -15.8908 -15.8908 -8.1344 -8.1344 -7.8729 -7.8729 -7.7353 -7.7353 -7.3018 -7.3018 -7.2395 -7.2395 -6.8097 -6.8097 -3.6550 -3.6550 -3.5026 -3.5026 -3.3259 -3.3259 -3.0211 -3.0211 -2.9288 -2.9288 -2.7584 -2.7584 -2.6428 -2.6428 -2.6042 -2.6042 -2.1628 -2.1628 -1.8680 -1.8680 -1.5542 -1.5542 -1.4201 -1.4201 -1.3821 -1.3821 -0.8123 -0.8123 1.1234 1.1234 1.1338 1.1338 1.3627 1.3627 1.4101 1.4101 1.5035 1.5035 1.5840 1.5840 4.5826 4.5826 5.1120 5.1120 5.1747 5.1747 5.2555 5.2555 5.3509 5.3509 5.5341 5.5341 5.6418 5.6418 5.9087 5.9087 6.4416 6.4416 7.3840 7.3840 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 0.9999 0.9999 0.9802 0.9802 0.0428 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3086 ev ! total energy = -413.53602296 Ry Harris-Foulkes estimate = -413.53602296 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.31159411 Ry hartree contribution = 109.87641430 Ry xc contribution = -94.14565142 Ry ewald contribution = -286.95435167 Ry smearing contrib. (-TS) = -0.00084006 Ry convergence has been achieved in 11 iterations Writing output data file KCdxNO2x3.save init_run : 1.67s CPU 2.06s WALL ( 1 calls) electrons : 34.67s CPU 38.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.98s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 26.66s CPU 27.29s WALL ( 11 calls) sum_band : 5.64s CPU 6.89s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.16s CPU 0.16s WALL ( 12 calls) newd : 2.16s CPU 3.68s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 253 calls) cegterg : 25.94s CPU 26.24s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.41s WALL ( 121 calls) addusdens : 1.71s CPU 2.94s WALL ( 11 calls) Called by *egterg: h_psi : 16.49s CPU 16.70s WALL ( 513 calls) s_psi : 0.98s CPU 0.98s WALL ( 513 calls) g_psi : 0.03s CPU 0.04s WALL ( 381 calls) cdiaghg : 6.14s CPU 6.28s WALL ( 502 calls) cegterg:over : 1.11s CPU 1.08s WALL ( 381 calls) cegterg:upda : 0.80s CPU 0.80s WALL ( 381 calls) cegterg:last : 0.30s CPU 0.29s WALL ( 121 calls) cdiaghg:chol : 0.30s CPU 0.37s WALL ( 502 calls) cdiaghg:inve : 0.25s CPU 0.25s WALL ( 502 calls) cdiaghg:para : 0.52s CPU 0.49s WALL ( 1004 calls) Called by h_psi: h_psi:vloc : 14.07s CPU 14.31s WALL ( 513 calls) h_psi:vnl : 2.34s CPU 2.33s WALL ( 513 calls) add_vuspsi : 1.15s CPU 1.12s WALL ( 513 calls) General routines calbec : 1.61s CPU 1.62s WALL ( 634 calls) fft : 0.43s CPU 0.43s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 14.76s CPU 14.90s WALL ( 138004 calls) interpolate : 0.13s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 5.30s CPU 5.47s WALL ( 138452 calls) PWSCF : 39.74s CPU 44.78s WALL This run was terminated on: 16:46:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=