Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:33 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 143 42 11 7779 1228 182 Max 144 43 13 7784 1245 188 Sum 5177 1517 429 280169 44473 6667 bravais-lattice index = 14 lattice parameter (alat) = 10.0911 a.u. unit-cell volume = 1027.5910 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 10.091137 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 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) Tl 13.00 204.38330 Tl( 1.00) O 6.00 15.99940 O( 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: 280169 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 44473 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 326, 92) NL pseudopotentials 0.48 Mb ( 163, 194) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7784) G-vector shells 0.01 Mb ( 1186) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 326, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.54 Mb ( 194, 2, 92) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 75.99413, renormalised to 76.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 70.2 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 = -470.57864178 Ry Harris-Foulkes estimate = -471.12346286 Ry estimated scf accuracy < 0.79891516 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 3.8 total cpu time spent up to now is 12.3 secs total energy = -470.53102999 Ry Harris-Foulkes estimate = -471.64743558 Ry estimated scf accuracy < 3.23125724 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 3.5 total cpu time spent up to now is 15.7 secs total energy = -471.03516024 Ry Harris-Foulkes estimate = -471.06611765 Ry estimated scf accuracy < 0.06617888 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19.4 secs total energy = -471.07169108 Ry Harris-Foulkes estimate = -471.07693242 Ry estimated scf accuracy < 0.01181823 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 3.0 total cpu time spent up to now is 22.6 secs total energy = -471.07350709 Ry Harris-Foulkes estimate = -471.07428239 Ry estimated scf accuracy < 0.00172715 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 3.5 total cpu time spent up to now is 26.5 secs total energy = -471.07422296 Ry Harris-Foulkes estimate = -471.07432082 Ry estimated scf accuracy < 0.00023656 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-07, avg # of iterations = 2.1 total cpu time spent up to now is 29.4 secs total energy = -471.07425845 Ry Harris-Foulkes estimate = -471.07426895 Ry estimated scf accuracy < 0.00002534 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 33.0 secs total energy = -471.07426635 Ry Harris-Foulkes estimate = -471.07426673 Ry estimated scf accuracy < 0.00000211 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 3.0 total cpu time spent up to now is 36.3 secs total energy = -471.07426664 Ry Harris-Foulkes estimate = -471.07426684 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 39.8 secs total energy = -471.07426675 Ry Harris-Foulkes estimate = -471.07426675 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 4.0 total cpu time spent up to now is 43.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5575 PWs) bands (ev): -17.3487 -17.3487 -17.0490 -17.0490 -17.0490 -17.0490 -15.0970 -15.0970 -15.0966 -15.0966 -15.0966 -15.0966 -6.9711 -6.9711 -6.9711 -6.9711 -6.6729 -6.6729 -5.8089 -5.8089 -5.8089 -5.8089 -3.7216 -3.7216 -3.6399 -3.6399 -3.6399 -3.6399 -2.5384 -2.5384 -2.5384 -2.5384 -1.8997 -1.8997 -1.8975 -1.8975 -1.8916 -1.8916 -1.8916 -1.8916 -1.8229 -1.8229 -1.8229 -1.8229 -1.4835 -1.4835 -1.4706 -1.4706 -1.4706 -1.4706 -0.3600 -0.3600 -0.3261 -0.3261 -0.3261 -0.3261 1.6845 1.6845 2.0378 2.0378 2.0378 2.0378 2.0515 2.0515 2.3691 2.3691 2.3691 2.3691 2.3973 2.3973 4.5812 4.5812 5.4767 5.4767 5.5848 5.5848 5.5848 5.5848 6.0534 6.0534 6.1355 6.1355 6.1355 6.1355 6.5381 6.5381 6.5381 6.5381 7.2634 7.2634 10.1844 10.1844 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 1.0000 1.0000 1.0000 1.0000 0.0923 0.0923 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5594 PWs) bands (ev): -17.3169 -17.3169 -17.0714 -17.0714 -17.0347 -17.0347 -15.1465 -15.1465 -15.0972 -15.0972 -15.0970 -15.0970 -6.9423 -6.9423 -6.8635 -6.8635 -6.5638 -6.5638 -5.8291 -5.8291 -5.8097 -5.8097 -3.7250 -3.7250 -3.6837 -3.6837 -3.6473 -3.6473 -2.6288 -2.6288 -2.5389 -2.5389 -2.2610 -2.2610 -2.0138 -2.0138 -1.9206 -1.9206 -1.8679 -1.8679 -1.8554 -1.8554 -1.8197 -1.8197 -1.4671 -1.4671 -1.3599 -1.3599 -1.2616 -1.2616 -0.4489 -0.4489 -0.4449 -0.4449 -0.3059 -0.3059 1.8972 1.8972 1.9212 1.9212 2.0295 2.0295 2.0690 2.0690 2.2904 2.2904 2.3125 2.3125 2.3501 2.3501 4.6713 4.6713 5.6310 5.6310 5.7015 5.7015 5.8586 5.8586 5.9731 5.9731 6.1340 6.1340 6.2293 6.2293 6.4589 6.4589 6.8428 6.8428 7.4749 7.4749 10.1269 10.1269 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 1.0000 1.0000 1.0000 1.0000 0.9739 0.9739 0.0003 0.0003 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 ( 5590 PWs) bands (ev): -17.2430 -17.2430 -17.1300 -17.1300 -17.0100 -17.0100 -15.2275 -15.2275 -15.0978 -15.0978 -15.0975 -15.0975 -6.8914 -6.8914 -6.8151 -6.8151 -6.1635 -6.1635 -5.8762 -5.8762 -5.8185 -5.8185 -3.8069 -3.8069 -3.7276 -3.7276 -3.6660 -3.6660 -2.8659 -2.8659 -2.7556 -2.7556 -2.5408 -2.5408 -2.1903 -2.1903 -1.9152 -1.9152 -1.8353 -1.8353 -1.8236 -1.8236 -1.8165 -1.8165 -1.4640 -1.4640 -1.0809 -1.0809 -0.9793 -0.9793 -0.7305 -0.7305 -0.6008 -0.6008 -0.2302 -0.2302 1.5955 1.5955 1.9950 1.9950 2.1335 2.1335 2.1817 2.1817 2.2283 2.2283 2.2359 2.2359 2.2730 2.2730 5.0638 5.0638 5.6831 5.6831 5.8115 5.8115 5.8255 5.8255 6.0372 6.0372 6.1625 6.1625 6.4836 6.4836 6.6857 6.6857 7.1349 7.1349 7.9781 7.9781 10.0087 10.0087 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 1.0000 1.0000 1.0000 1.0000 0.2510 0.2510 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 0.2000 ( 5589 PWs) bands (ev): -17.2867 -17.2867 -17.0717 -17.0717 -17.0401 -17.0401 -15.1488 -15.1488 -15.1455 -15.1455 -15.0974 -15.0974 -6.8850 -6.8850 -6.7283 -6.7283 -6.5136 -6.5136 -5.8363 -5.8363 -5.8184 -5.8184 -3.7302 -3.7302 -3.6939 -3.6939 -3.6699 -3.6699 -2.6563 -2.6563 -2.5891 -2.5891 -2.3184 -2.3184 -2.2101 -2.2101 -2.0276 -2.0276 -1.9717 -1.9717 -1.9169 -1.9169 -1.8393 -1.8393 -1.3811 -1.3811 -1.3400 -1.3400 -1.0707 -1.0707 -0.6698 -0.6698 -0.4162 -0.4162 -0.1595 -0.1595 1.5978 1.5978 1.8168 1.8168 2.0752 2.0752 2.1178 2.1178 2.2462 2.2462 2.3549 2.3549 2.5331 2.5331 4.8628 4.8628 5.7104 5.7104 5.7974 5.7974 5.9529 5.9529 6.0359 6.0359 6.2185 6.2185 6.2434 6.2434 6.5916 6.5916 6.9565 6.9565 7.6225 7.6225 10.0599 10.0599 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 1.0000 1.0000 0.9940 0.9940 0.2687 0.2687 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 ( 5587 PWs) bands (ev): -17.2148 -17.2148 -17.1232 -17.1232 -17.0192 -17.0192 -15.2314 -15.2314 -15.1458 -15.1458 -15.0979 -15.0979 -6.8589 -6.8589 -6.6143 -6.6143 -6.1558 -6.1558 -5.8731 -5.8731 -5.8285 -5.8285 -3.8099 -3.8099 -3.7248 -3.7248 -3.6823 -3.6823 -2.9080 -2.9080 -2.7701 -2.7701 -2.6051 -2.6051 -2.2307 -2.2307 -2.1623 -2.1623 -1.9742 -1.9742 -1.9163 -1.9163 -1.8162 -1.8162 -1.3521 -1.3521 -1.2226 -1.2226 -0.8736 -0.8736 -0.7991 -0.7991 -0.3326 -0.3326 -0.1649 -0.1649 1.4042 1.4042 1.4836 1.4836 2.0379 2.0379 2.1865 2.1865 2.2187 2.2187 2.2935 2.2935 2.8917 2.8917 5.2762 5.2762 5.7867 5.7867 5.9138 5.9138 5.9275 5.9275 6.0312 6.0312 6.3119 6.3119 6.4604 6.4604 6.7105 6.7105 7.3244 7.3244 7.9927 7.9927 9.9121 9.9121 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 0.9997 0.9997 0.9991 0.9991 0.3423 0.3423 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 0.4000 ( 5558 PWs) bands (ev): -17.1639 -17.1639 -17.1001 -17.1001 -17.0498 -17.0498 -15.2380 -15.2380 -15.2238 -15.2238 -15.0986 -15.0986 -6.8104 -6.8104 -6.2365 -6.2365 -6.1451 -6.1451 -5.8644 -5.8644 -5.8226 -5.8226 -3.8161 -3.8161 -3.7233 -3.7233 -3.6978 -3.6978 -3.0090 -3.0090 -2.8824 -2.8824 -2.8003 -2.8003 -2.6914 -2.6914 -2.1838 -2.1838 -2.1401 -2.1401 -1.9112 -1.9112 -1.7924 -1.7924 -1.2734 -1.2734 -1.1155 -1.1155 -0.8118 -0.8118 -0.6782 -0.6782 -0.5596 -0.5596 0.1923 0.1923 1.0003 1.0003 1.3326 1.3326 1.8533 1.8533 2.2000 2.2000 2.2409 2.2409 2.3206 2.3206 3.3370 3.3370 5.5853 5.5853 5.9294 5.9294 6.0247 6.0247 6.1313 6.1313 6.1766 6.1766 6.3785 6.3785 6.5371 6.5371 6.8579 6.8579 7.3930 7.3930 8.2972 8.2972 9.6280 9.6280 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 0.9989 0.9989 0.4568 0.4568 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5563 PWs) bands (ev): -17.2581 -17.2581 -17.0577 -17.0577 -17.0575 -17.0575 -15.1490 -15.1490 -15.1487 -15.1487 -15.1456 -15.1456 -6.7059 -6.7059 -6.6968 -6.6968 -6.4841 -6.4841 -5.8415 -5.8415 -5.8244 -5.8244 -3.7329 -3.7329 -3.7060 -3.7060 -3.6782 -3.6782 -2.6575 -2.6575 -2.6498 -2.6498 -2.3488 -2.3488 -2.2272 -2.2272 -2.2158 -2.2158 -2.0348 -2.0348 -2.0265 -2.0265 -1.9177 -1.9177 -1.6438 -1.6438 -1.0096 -1.0096 -0.9867 -0.9867 -0.7864 -0.7864 -0.1957 -0.1957 -0.1945 -0.1945 1.1677 1.1677 2.0448 2.0448 2.0522 2.0522 2.0531 2.0531 2.2517 2.2517 2.2617 2.2617 2.7665 2.7665 5.0731 5.0731 5.8172 5.8172 5.8559 5.8559 6.0415 6.0415 6.1164 6.1164 6.1524 6.1524 6.3925 6.3925 6.8674 6.8674 6.8807 6.8807 7.7540 7.7540 10.0116 10.0116 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 1.0000 1.0000 0.1961 0.1961 0.0010 0.0010 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 0.2000 0.4000 ( 5599 PWs) bands (ev): -17.1926 -17.1926 -17.1051 -17.1051 -17.0330 -17.0330 -15.2301 -15.2301 -15.1504 -15.1504 -15.1473 -15.1473 -6.6464 -6.6464 -6.5952 -6.5952 -6.1740 -6.1740 -5.8563 -5.8563 -5.8290 -5.8290 -3.7815 -3.7815 -3.7228 -3.7228 -3.6874 -3.6874 -2.9311 -2.9311 -2.7736 -2.7736 -2.6492 -2.6492 -2.2756 -2.2756 -2.2346 -2.2346 -2.1634 -2.1634 -2.0341 -2.0341 -1.9153 -1.9153 -1.7169 -1.7169 -0.8832 -0.8832 -0.8232 -0.8232 -0.7102 -0.7102 -0.2694 -0.2694 -0.0525 -0.0525 0.7902 0.7902 1.9399 1.9399 2.0293 2.0293 2.0994 2.0994 2.1615 2.1615 2.2242 2.2242 3.1186 3.1186 5.4504 5.4504 5.9424 5.9424 5.9724 5.9724 6.0384 6.0384 6.1855 6.1855 6.3317 6.3317 6.4627 6.4627 6.8365 6.8365 7.2945 7.2945 8.1099 8.1099 9.8609 9.8609 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 0.9972 0.9972 0.9752 0.9752 0.2349 0.2349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5606 PWs) bands (ev): -17.1414 -17.1414 -17.0902 -17.0902 -17.0543 -17.0543 -15.2366 -15.2366 -15.2277 -15.2277 -15.1500 -15.1500 -6.5962 -6.5962 -6.2279 -6.2279 -6.1553 -6.1553 -5.8487 -5.8487 -5.8144 -5.8144 -3.7831 -3.7831 -3.7200 -3.7200 -3.6877 -3.6877 -3.0142 -3.0142 -2.9126 -2.9126 -2.8073 -2.8073 -2.7258 -2.7258 -2.2511 -2.2511 -2.1702 -2.1702 -2.1436 -2.1436 -1.9138 -1.9138 -1.8541 -1.8541 -0.8037 -0.8037 -0.6445 -0.6445 -0.5837 -0.5837 -0.2861 -0.2861 0.1944 0.1944 0.3659 0.3659 1.8538 1.8538 1.8909 1.8909 2.0681 2.0681 2.1199 2.1199 2.2663 2.2663 3.5751 3.5751 5.6880 5.6880 6.0610 6.0610 6.1533 6.1533 6.2006 6.2006 6.2683 6.2683 6.3664 6.3664 6.6209 6.6209 6.9906 6.9906 7.4066 7.4066 8.3596 8.3596 9.6724 9.6724 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 0.0550 0.0550 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5622 PWs) bands (ev): -17.0999 -17.0999 -17.0696 -17.0696 -17.0692 -17.0692 -15.2351 -15.2351 -15.2345 -15.2345 -15.2332 -15.2332 -6.2289 -6.2289 -6.2007 -6.2007 -6.1486 -6.1486 -5.8061 -5.8061 -5.7928 -5.7928 -3.7223 -3.7223 -3.7162 -3.7162 -3.6662 -3.6662 -3.0342 -3.0342 -2.9791 -2.9791 -2.9692 -2.9692 -2.8140 -2.8140 -2.8136 -2.8136 -2.2106 -2.2106 -2.1437 -2.1437 -2.1437 -2.1437 -1.9023 -1.9023 -0.7493 -0.7493 -0.4868 -0.4868 -0.4814 -0.4814 -0.1569 -0.1569 0.1949 0.1949 0.1959 0.1959 1.8335 1.8335 1.8903 1.8903 1.8921 1.8921 2.2000 2.2000 2.2010 2.2010 4.0536 4.0536 5.8372 5.8372 6.1938 6.1938 6.2168 6.2168 6.2510 6.2510 6.2627 6.2627 6.3821 6.3821 7.0920 7.0920 7.3460 7.3460 7.3672 7.3672 8.5388 8.5388 9.6057 9.6057 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 0.0000 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 0.0000 k = 0.0000 0.4000 0.2000 ( 5587 PWs) bands (ev): -17.2195 -17.2195 -17.1112 -17.1112 -17.0267 -17.0267 -15.2263 -15.2263 -15.1505 -15.1505 -15.0981 -15.0981 -6.8212 -6.8212 -6.6513 -6.6513 -6.1819 -6.1819 -5.8580 -5.8580 -5.8245 -5.8245 -3.7817 -3.7817 -3.7210 -3.7210 -3.6856 -3.6856 -2.9019 -2.9019 -2.7639 -2.7639 -2.5974 -2.5974 -2.2802 -2.2802 -2.1865 -2.1865 -2.0081 -2.0081 -1.9154 -1.9154 -1.8099 -1.8099 -1.3591 -1.3591 -1.0828 -1.0828 -0.8629 -0.8629 -0.7016 -0.7016 -0.6617 -0.6617 -0.0282 -0.0282 1.2559 1.2559 1.7075 1.7075 2.0720 2.0720 2.1598 2.1598 2.2358 2.2358 2.3239 2.3239 2.7430 2.7430 5.2716 5.2716 5.7832 5.7832 5.8705 5.8705 5.9902 5.9902 6.1927 6.1927 6.2075 6.2075 6.4265 6.4265 6.7941 6.7941 7.1782 7.1782 8.0743 8.0743 9.8846 9.8846 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 1.0000 1.0000 0.9137 0.9137 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 the Fermi energy is 6.0223 ev ! total energy = -471.07426675 Ry Harris-Foulkes estimate = -471.07426676 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.67484331 Ry hartree contribution = 114.60733521 Ry xc contribution = -114.89412966 Ry ewald contribution = -335.11171481 Ry smearing contrib. (-TS) = -0.00091419 Ry convergence has been achieved in 11 iterations Writing output data file TlCdxNO2x3.save init_run : 1.64s CPU 1.92s WALL ( 1 calls) electrons : 35.67s CPU 39.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.85s CPU 0.90s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 27.48s CPU 28.04s WALL ( 11 calls) sum_band : 5.90s CPU 7.22s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.16s CPU 0.16s WALL ( 12 calls) newd : 2.08s CPU 3.73s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 253 calls) cegterg : 26.70s CPU 27.03s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.43s WALL ( 121 calls) addusdens : 1.74s CPU 3.03s WALL ( 11 calls) Called by *egterg: h_psi : 16.78s CPU 17.01s WALL ( 508 calls) s_psi : 1.03s CPU 1.03s WALL ( 508 calls) g_psi : 0.04s CPU 0.04s WALL ( 376 calls) cdiaghg : 6.39s CPU 6.56s WALL ( 497 calls) cegterg:over : 1.17s CPU 1.11s WALL ( 376 calls) cegterg:upda : 0.86s CPU 0.84s WALL ( 376 calls) cegterg:last : 0.31s CPU 0.31s WALL ( 121 calls) cdiaghg:chol : 0.35s CPU 0.39s WALL ( 497 calls) cdiaghg:inve : 0.29s CPU 0.29s WALL ( 497 calls) cdiaghg:para : 0.45s CPU 0.50s WALL ( 994 calls) Called by h_psi: h_psi:vloc : 14.33s CPU 14.53s WALL ( 508 calls) h_psi:vnl : 2.36s CPU 2.41s WALL ( 508 calls) add_vuspsi : 1.11s CPU 1.16s WALL ( 508 calls) General routines calbec : 1.70s CPU 1.68s WALL ( 629 calls) fft : 0.47s CPU 0.49s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 15.03s CPU 15.19s WALL ( 144904 calls) interpolate : 0.12s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 5.56s CPU 5.49s WALL ( 145352 calls) PWSCF : 40.80s CPU 46.93s WALL This run was terminated on: 16:53:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=