Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:26 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 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 72 20 7997 2814 410 Max 146 73 21 8004 2837 413 Sum 5249 2617 725 288017 101769 14771 bravais-lattice index = 14 lattice parameter (alat) = 10.1856 a.u. unit-cell volume = 1056.7270 (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 = 80.0000 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)= 10.185623 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 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 PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) Cs 9.00 132.90550 Cs( 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: 288017 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 101769 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 732, 86) NL pseudopotentials 1.24 Mb ( 366, 222) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 8004) G-vector shells 0.01 Mb ( 1204) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.84 Mb ( 732, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 222, 2, 86) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 71.95792, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 135.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 10.0 secs total energy = -393.50206671 Ry Harris-Foulkes estimate = -394.26145227 Ry estimated scf accuracy < 1.05037061 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.3 secs total energy = -393.31999691 Ry Harris-Foulkes estimate = -395.10457882 Ry estimated scf accuracy < 5.47099474 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 4.2 total cpu time spent up to now is 21.2 secs total energy = -394.11736134 Ry Harris-Foulkes estimate = -394.13620955 Ry estimated scf accuracy < 0.03591694 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-05, avg # of iterations = 4.0 total cpu time spent up to now is 27.8 secs total energy = -394.16078243 Ry Harris-Foulkes estimate = -394.16571085 Ry estimated scf accuracy < 0.01304139 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 2.5 total cpu time spent up to now is 31.8 secs total energy = -394.16141488 Ry Harris-Foulkes estimate = -394.16242157 Ry estimated scf accuracy < 0.00299071 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 37.2 secs total energy = -394.16255868 Ry Harris-Foulkes estimate = -394.16266085 Ry estimated scf accuracy < 0.00028475 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 2.4 total cpu time spent up to now is 41.3 secs total energy = -394.16260251 Ry Harris-Foulkes estimate = -394.16261061 Ry estimated scf accuracy < 0.00002233 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 4.2 total cpu time spent up to now is 48.0 secs total energy = -394.16262003 Ry Harris-Foulkes estimate = -394.16262042 Ry estimated scf accuracy < 0.00000309 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 52.0 secs total energy = -394.16261996 Ry Harris-Foulkes estimate = -394.16262035 Ry estimated scf accuracy < 0.00000084 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 56.7 secs total energy = -394.16262015 Ry Harris-Foulkes estimate = -394.16262015 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 63.3 secs total energy = -394.16262016 Ry Harris-Foulkes estimate = -394.16262017 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 67.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12893 PWs) bands (ev): -17.1520 -17.1520 -16.8371 -16.8371 -16.8371 -16.8371 -14.9225 -14.9225 -14.9221 -14.9221 -14.9221 -14.9221 -12.9974 -12.9974 -6.9295 -6.9295 -6.9295 -6.9295 -6.5024 -6.5024 -2.5887 -2.5887 -2.5260 -2.5260 -2.5260 -2.5260 -2.0802 -2.0802 -2.0802 -2.0802 -1.8821 -1.8821 -1.8115 -1.8115 -1.8115 -1.8115 -1.7108 -1.7108 -1.6091 -1.6091 -1.6091 -1.6091 -0.9500 -0.9500 -0.6391 -0.6391 -0.6391 -0.6391 0.1901 0.1901 0.7329 0.7329 0.7329 0.7329 1.9011 1.9011 1.9069 1.9069 1.9069 1.9069 2.3911 2.3911 2.3911 2.3911 2.4131 2.4131 4.1634 4.1634 5.6675 5.6675 5.7075 5.7075 5.7075 5.7075 6.1952 6.1952 6.1952 6.1952 6.4442 6.4442 6.5093 6.5093 6.5093 6.5093 6.8763 6.8763 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 ( 12793 PWs) bands (ev): -17.1164 -17.1164 -16.8596 -16.8596 -16.8231 -16.8231 -14.9826 -14.9826 -14.9225 -14.9225 -14.9216 -14.9216 -12.9872 -12.9872 -6.9262 -6.9262 -6.8205 -6.8205 -6.4682 -6.4682 -2.6462 -2.6462 -2.5320 -2.5320 -2.4516 -2.4516 -2.2466 -2.2466 -2.0433 -2.0433 -1.9456 -1.9456 -1.8771 -1.8771 -1.8103 -1.8103 -1.7660 -1.7660 -1.5745 -1.5745 -1.5399 -1.5399 -0.9469 -0.9469 -0.7050 -0.7050 -0.5358 -0.5358 0.0329 0.0329 0.4088 0.4088 0.5907 0.5907 1.9290 1.9290 2.0523 2.0523 2.1756 2.1756 2.3674 2.3674 2.3899 2.3899 2.4615 2.4615 4.5190 4.5190 5.6360 5.6360 5.7187 5.7187 5.8107 5.8107 6.0547 6.0547 6.3997 6.3997 6.4406 6.4406 6.4670 6.4670 6.5450 6.5450 7.1404 7.1404 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 0.0023 0.0023 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 ( 12773 PWs) bands (ev): -17.0327 -17.0327 -16.9215 -16.9215 -16.7988 -16.7988 -15.0798 -15.0798 -14.9229 -14.9229 -14.9205 -14.9205 -12.9726 -12.9726 -6.9150 -6.9150 -6.7813 -6.7813 -6.2221 -6.2221 -2.8275 -2.8275 -2.7204 -2.7204 -2.5401 -2.5401 -2.3603 -2.3603 -2.1054 -2.1054 -1.9193 -1.9193 -1.8459 -1.8459 -1.8133 -1.8133 -1.7741 -1.7741 -1.4647 -1.4647 -1.2229 -1.2229 -0.9407 -0.9407 -0.8029 -0.8029 -0.4417 -0.4417 -0.2361 -0.2361 -0.0792 -0.0792 0.4110 0.4110 1.9764 1.9764 2.1991 2.1991 2.2858 2.2858 2.3136 2.3136 2.4560 2.4560 2.7431 2.7431 5.0794 5.0794 5.7053 5.7053 5.7592 5.7592 5.8356 5.8356 6.0371 6.0371 6.2764 6.2764 6.3140 6.3140 6.3549 6.3549 6.9349 6.9349 7.7522 7.7522 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 0.0083 0.0083 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 ( 12759 PWs) bands (ev): -17.0831 -17.0831 -16.8596 -16.8596 -16.8284 -16.8284 -14.9898 -14.9898 -14.9733 -14.9733 -14.9218 -14.9218 -12.9815 -12.9815 -6.8814 -6.8814 -6.7165 -6.7165 -6.4575 -6.4575 -2.6656 -2.6656 -2.5791 -2.5791 -2.4479 -2.4479 -2.2541 -2.2541 -2.1674 -2.1674 -2.0129 -2.0129 -1.9343 -1.9343 -1.8789 -1.8789 -1.7909 -1.7909 -1.5097 -1.5097 -1.4552 -1.4552 -0.9687 -0.9687 -0.7549 -0.7549 -0.3614 -0.3614 -0.0854 -0.0854 0.2125 0.2125 0.5231 0.5231 2.0351 2.0351 2.1525 2.1525 2.2150 2.2150 2.3412 2.3412 2.3762 2.3762 2.4596 2.4596 4.8160 4.8160 5.7115 5.7115 5.7505 5.7505 5.8284 5.8284 6.1623 6.1623 6.2442 6.2442 6.3951 6.3951 6.5392 6.5392 6.7034 6.7034 7.3341 7.3341 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 ( 12768 PWs) bands (ev): -17.0040 -17.0040 -16.9124 -16.9124 -16.8073 -16.8073 -15.0853 -15.0853 -14.9716 -14.9716 -14.9222 -14.9222 -12.9745 -12.9745 -6.8402 -6.8402 -6.6819 -6.6819 -6.2145 -6.2145 -2.8495 -2.8495 -2.7263 -2.7263 -2.5959 -2.5959 -2.4146 -2.4146 -2.2060 -2.2060 -2.0565 -2.0565 -1.9476 -1.9476 -1.8888 -1.8888 -1.7611 -1.7611 -1.3743 -1.3743 -1.1994 -1.1994 -1.0957 -1.0957 -0.6645 -0.6645 -0.3255 -0.3255 -0.1954 -0.1954 -0.0578 -0.0578 0.4247 0.4247 2.0963 2.0963 2.1240 2.1240 2.2583 2.2583 2.2727 2.2727 2.3288 2.3288 2.7534 2.7534 5.2616 5.2616 5.7789 5.7789 5.8554 5.8554 5.8963 5.8963 6.0760 6.0760 6.2608 6.2608 6.2957 6.2957 6.4506 6.4506 7.1321 7.1321 7.7943 7.7943 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 0.9962 0.9962 0.0005 0.0005 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 ( 12758 PWs) bands (ev): -16.9515 -16.9515 -16.8865 -16.8865 -16.8363 -16.8363 -15.0951 -15.0951 -15.0539 -15.0539 -14.9212 -14.9212 -12.9776 -12.9776 -6.8992 -6.8992 -6.2660 -6.2660 -6.1955 -6.1955 -3.1375 -3.1375 -2.8648 -2.8648 -2.7605 -2.7605 -2.6518 -2.6518 -2.1485 -2.1485 -2.1034 -2.1034 -1.9882 -1.9882 -1.8736 -1.8736 -1.7809 -1.7809 -1.2407 -1.2407 -1.1604 -1.1604 -0.9710 -0.9710 -0.5341 -0.5341 -0.4846 -0.4846 -0.2872 -0.2872 0.2332 0.2332 0.3388 0.3388 1.9788 1.9788 2.0227 2.0227 2.2357 2.2357 2.2860 2.2860 2.3259 2.3259 2.8050 2.8050 5.5271 5.5271 5.8652 5.8652 5.8922 5.8922 5.9627 5.9627 6.0533 6.0533 6.2216 6.2216 6.4906 6.4906 6.7871 6.7871 7.1956 7.1956 8.1016 8.1016 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 0.9996 0.9996 0.9972 0.9972 0.6643 0.6643 0.0025 0.0025 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 ( 12782 PWs) bands (ev): -17.0520 -17.0520 -16.8455 -16.8455 -16.8453 -16.8453 -14.9931 -14.9931 -14.9741 -14.9741 -14.9739 -14.9739 -12.9810 -12.9810 -6.7124 -6.7124 -6.7091 -6.7091 -6.4610 -6.4610 -2.6846 -2.6846 -2.6252 -2.6252 -2.4992 -2.4992 -2.3558 -2.3558 -2.2015 -2.2015 -2.0347 -2.0347 -2.0022 -2.0022 -1.9383 -1.9383 -1.8441 -1.8441 -1.5343 -1.5343 -1.3455 -1.3455 -1.0673 -1.0673 -0.4962 -0.4962 -0.3206 -0.3206 -0.2075 -0.2075 0.2115 0.2115 0.4487 0.4487 2.1075 2.1075 2.1607 2.1607 2.1920 2.1920 2.3122 2.3122 2.3876 2.3876 2.4103 2.4103 5.0625 5.0625 5.7978 5.7978 5.8167 5.8167 5.9074 5.9074 6.2153 6.2153 6.2458 6.2458 6.2525 6.2525 6.7213 6.7213 6.7358 6.7358 7.4960 7.4960 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 0.9914 0.9914 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 ( 12760 PWs) bands (ev): -16.9805 -16.9805 -16.8937 -16.8937 -16.8205 -16.8205 -15.0766 -15.0766 -14.9828 -14.9828 -14.9727 -14.9727 -12.9816 -12.9816 -6.6944 -6.6944 -6.6169 -6.6169 -6.2224 -6.2224 -3.0176 -3.0176 -2.7308 -2.7308 -2.6311 -2.6311 -2.4568 -2.4568 -2.3226 -2.3226 -2.1304 -2.1304 -2.0070 -2.0070 -1.9163 -1.9163 -1.7586 -1.7586 -1.5707 -1.5707 -1.1350 -1.1350 -0.8648 -0.8648 -0.5470 -0.5470 -0.3355 -0.3355 -0.0522 -0.0522 0.0473 0.0473 0.2989 0.2989 2.0812 2.0812 2.1409 2.1409 2.2092 2.2092 2.2609 2.2609 2.3380 2.3380 2.5428 2.5428 5.4142 5.4142 5.8727 5.8727 5.9339 5.9339 6.0248 6.0248 6.1418 6.1418 6.2071 6.2071 6.3308 6.3308 6.6437 6.6437 7.1120 7.1120 7.9107 7.9107 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 0.9993 0.9993 0.9428 0.9428 0.0203 0.0203 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 ( 12779 PWs) bands (ev): -16.9279 -16.9279 -16.8764 -16.8764 -16.8405 -16.8405 -15.0849 -15.0849 -15.0577 -15.0577 -14.9758 -14.9758 -12.9946 -12.9946 -6.6757 -6.6757 -6.2557 -6.2557 -6.2017 -6.2017 -3.2000 -3.2000 -3.0204 -3.0204 -2.7611 -2.7611 -2.6834 -2.6834 -2.4421 -2.4421 -2.1235 -2.1235 -2.0988 -2.0988 -1.8994 -1.8994 -1.7350 -1.7350 -1.5906 -1.5906 -0.9523 -0.9523 -0.6825 -0.6825 -0.4360 -0.4360 -0.2628 -0.2628 -0.0730 -0.0730 0.2446 0.2446 0.3643 0.3643 1.9231 1.9231 1.9941 1.9941 2.1292 2.1292 2.1706 2.1706 2.2506 2.2506 2.5527 2.5527 5.6279 5.6279 5.9857 5.9857 6.0325 6.0325 6.0730 6.0730 6.1167 6.1167 6.2137 6.2137 6.6219 6.6219 6.9158 6.9158 7.2129 7.2129 8.1678 8.1678 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 0.2673 0.2673 0.0116 0.0116 0.0006 0.0006 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 ( 12751 PWs) bands (ev): -16.8849 -16.8849 -16.8551 -16.8551 -16.8546 -16.8546 -15.0708 -15.0708 -15.0634 -15.0634 -15.0629 -15.0629 -13.0224 -13.0224 -6.2365 -6.2365 -6.2339 -6.2339 -6.2076 -6.2076 -3.3545 -3.3545 -3.1735 -3.1735 -3.1449 -3.1449 -2.7618 -2.7618 -2.7617 -2.7617 -2.1092 -2.1092 -2.1067 -2.1067 -2.0378 -2.0378 -1.8908 -1.8908 -1.3463 -1.3463 -0.7303 -0.7303 -0.6523 -0.6523 -0.2406 -0.2406 0.1993 0.1993 0.2445 0.2445 0.2730 0.2730 0.4460 0.4460 1.7220 1.7220 1.9275 1.9275 1.9349 1.9349 1.9362 1.9362 2.1498 2.1498 2.1741 2.1741 5.7747 5.7747 6.1416 6.1416 6.1497 6.1497 6.1987 6.1987 6.2272 6.2272 6.2295 6.2295 6.9935 6.9935 7.1885 7.1885 7.1998 7.1998 8.3575 8.3575 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 ( 12768 PWs) bands (ev): -17.0080 -17.0080 -16.9015 -16.9015 -16.8146 -16.8146 -15.0722 -15.0722 -14.9862 -14.9862 -14.9208 -14.9208 -12.9737 -12.9737 -6.9055 -6.9055 -6.5946 -6.5946 -6.2294 -6.2294 -2.9818 -2.9818 -2.7258 -2.7258 -2.5816 -2.5816 -2.2960 -2.2960 -2.2062 -2.2062 -2.0394 -2.0394 -1.9622 -1.9622 -1.8632 -1.8632 -1.7980 -1.7980 -1.3732 -1.3732 -1.1790 -1.1790 -0.8861 -0.8861 -0.7992 -0.7992 -0.4801 -0.4801 -0.1085 -0.1085 0.0438 0.0438 0.2071 0.2071 2.1415 2.1415 2.1802 2.1802 2.2602 2.2602 2.3309 2.3309 2.4209 2.4209 2.5915 2.5915 5.2638 5.2638 5.7699 5.7699 5.8231 5.8231 5.9755 5.9755 6.0452 6.0452 6.2756 6.2756 6.3027 6.3027 6.5205 6.5205 6.9606 6.9606 7.8583 7.8583 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 0.4353 0.4353 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9720 ev ! total energy = -394.16262017 Ry Harris-Foulkes estimate = -394.16262017 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -125.62963795 Ry hartree contribution = 104.12170465 Ry xc contribution = -89.16016408 Ry ewald contribution = -283.49386317 Ry smearing contrib. (-TS) = -0.00065963 Ry convergence has been achieved in 12 iterations Writing output data file CsCdxNO2x3.save init_run : 3.04s CPU 3.73s WALL ( 1 calls) electrons : 59.47s CPU 62.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.07s CPU 2.18s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 48.80s CPU 49.52s WALL ( 12 calls) sum_band : 7.85s CPU 8.65s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.19s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.16s CPU 0.17s WALL ( 13 calls) newd : 2.54s CPU 3.58s WALL ( 13 calls) mix_rho : 0.14s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.24s WALL ( 275 calls) cegterg : 45.94s CPU 46.30s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.34s WALL ( 132 calls) addusdens : 1.35s CPU 2.11s WALL ( 12 calls) Called by *egterg: h_psi : 31.17s CPU 31.42s WALL ( 566 calls) s_psi : 1.77s CPU 1.81s WALL ( 566 calls) g_psi : 0.10s CPU 0.10s WALL ( 423 calls) cdiaghg : 7.47s CPU 7.50s WALL ( 555 calls) cegterg:over : 2.66s CPU 2.67s WALL ( 423 calls) cegterg:upda : 2.00s CPU 2.06s WALL ( 423 calls) cegterg:last : 0.72s CPU 0.71s WALL ( 132 calls) cdiaghg:chol : 0.43s CPU 0.45s WALL ( 555 calls) cdiaghg:inve : 0.30s CPU 0.31s WALL ( 555 calls) cdiaghg:para : 0.52s CPU 0.59s WALL ( 1110 calls) Called by h_psi: h_psi:vloc : 26.15s CPU 26.51s WALL ( 566 calls) h_psi:vnl : 4.85s CPU 4.78s WALL ( 566 calls) add_vuspsi : 2.48s CPU 2.48s WALL ( 566 calls) General routines calbec : 3.10s CPU 3.07s WALL ( 698 calls) fft : 0.59s CPU 0.57s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 28.18s CPU 28.59s WALL ( 154904 calls) interpolate : 0.15s CPU 0.15s WALL ( 100 calls) Parallel routines fft_scatter : 10.36s CPU 10.41s WALL ( 155391 calls) PWSCF : 1m 6.03s CPU 1m10.45s WALL This run was terminated on: 16:44:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=