Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59: 3 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 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 53 53 15 1161 1134 177 Max 54 54 16 1164 1148 178 Sum 1941 1933 561 41885 41083 6393 bravais-lattice index = 14 lattice parameter (alat) = 8.7101 a.u. unit-cell volume = 425.4113 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 8.710125 celldm(2)= 1.000000 celldm(3)= 0.643778 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.643778 ) 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 1.553331 ) PseudoPot. # 1 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. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3218888 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3218888 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3218888 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3218888 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3218888 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3218888 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3218888 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3218888 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1941664), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3883328), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5824992), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7766657), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1941664), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.3883328), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.5824992), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.7766657), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1941664), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.3883328), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.5824992), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.7766657), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1941664), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.3883328), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.5824992), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.7766657), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1941664), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.3883328), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.5824992), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.7766657), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1941664), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.3883328), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.5824992), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.7766657), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 41885 G-vectors FFT dimensions: ( 50, 50, 36) Smooth grid: 41083 G-vectors FFT dimensions: ( 50, 50, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 300, 58) NL pseudopotentials 0.28 Mb ( 150, 124) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 1164) G-vector shells 0.00 Mb ( 534) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 300, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.31 Mb ( 2500, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 47.77612, renormalised to 48.00000 Starting wfc are 32 randomized atomic wfcs + 26 random wfc total cpu time spent up to now is 1.4 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 total cpu time spent up to now is 9.1 secs total energy = -359.45949773 Ry Harris-Foulkes estimate = -361.81730948 Ry estimated scf accuracy < 2.96781441 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 6.4 total cpu time spent up to now is 15.0 secs total energy = -355.01779486 Ry Harris-Foulkes estimate = -365.34799599 Ry estimated scf accuracy < 42.68671911 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 5.2 total cpu time spent up to now is 19.9 secs total energy = -361.21228454 Ry Harris-Foulkes estimate = -361.32740148 Ry estimated scf accuracy < 0.59036389 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 1.7 total cpu time spent up to now is 22.3 secs total energy = -361.08958296 Ry Harris-Foulkes estimate = -361.22790312 Ry estimated scf accuracy < 0.40016530 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 1.2 total cpu time spent up to now is 24.7 secs total energy = -361.08382033 Ry Harris-Foulkes estimate = -361.11192463 Ry estimated scf accuracy < 0.10702870 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 5.4 total cpu time spent up to now is 29.0 secs total energy = -361.15805254 Ry Harris-Foulkes estimate = -361.15717686 Ry estimated scf accuracy < 0.01252435 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 2.4 total cpu time spent up to now is 31.7 secs total energy = -361.15857068 Ry Harris-Foulkes estimate = -361.15843664 Ry estimated scf accuracy < 0.01557771 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 33.9 secs total energy = -361.15566818 Ry Harris-Foulkes estimate = -361.15864324 Ry estimated scf accuracy < 0.01540781 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 36.2 secs total energy = -361.15583745 Ry Harris-Foulkes estimate = -361.15603435 Ry estimated scf accuracy < 0.00681796 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 1.3 total cpu time spent up to now is 38.6 secs total energy = -361.15561670 Ry Harris-Foulkes estimate = -361.15587382 Ry estimated scf accuracy < 0.00596573 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 1.3 total cpu time spent up to now is 41.0 secs total energy = -361.15569127 Ry Harris-Foulkes estimate = -361.15565040 Ry estimated scf accuracy < 0.00489840 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 43.3 secs total energy = -361.15528185 Ry Harris-Foulkes estimate = -361.15572760 Ry estimated scf accuracy < 0.00467843 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-06, avg # of iterations = 1.4 total cpu time spent up to now is 45.6 secs total energy = -361.15460043 Ry Harris-Foulkes estimate = -361.15533178 Ry estimated scf accuracy < 0.00317327 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-06, avg # of iterations = 5.1 total cpu time spent up to now is 49.3 secs total energy = -361.15525486 Ry Harris-Foulkes estimate = -361.15525217 Ry estimated scf accuracy < 0.00003406 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 7.10E-08, avg # of iterations = 6.5 total cpu time spent up to now is 55.0 secs total energy = -361.15579663 Ry Harris-Foulkes estimate = -361.15579570 Ry estimated scf accuracy < 0.00212378 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-08, avg # of iterations = 1.6 total cpu time spent up to now is 57.4 secs total energy = -361.15552894 Ry Harris-Foulkes estimate = -361.15579676 Ry estimated scf accuracy < 0.00212819 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-08, avg # of iterations = 5.4 total cpu time spent up to now is 62.3 secs total energy = -361.15538824 Ry Harris-Foulkes estimate = -361.15556249 Ry estimated scf accuracy < 0.00097179 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-08, avg # of iterations = 5.4 total cpu time spent up to now is 67.1 secs total energy = -361.15533962 Ry Harris-Foulkes estimate = -361.15542407 Ry estimated scf accuracy < 0.00024795 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-08, avg # of iterations = 5.3 total cpu time spent up to now is 72.1 secs total energy = -361.15537859 Ry Harris-Foulkes estimate = -361.15537905 Ry estimated scf accuracy < 0.00000307 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-09, avg # of iterations = 2.3 total cpu time spent up to now is 74.7 secs total energy = -361.15537779 Ry Harris-Foulkes estimate = -361.15537883 Ry estimated scf accuracy < 0.00000275 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 77.5 secs total energy = -361.15537784 Ry Harris-Foulkes estimate = -361.15537819 Ry estimated scf accuracy < 0.00000090 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 3.2 total cpu time spent up to now is 80.3 secs total energy = -361.15537797 Ry Harris-Foulkes estimate = -361.15537802 Ry estimated scf accuracy < 0.00000011 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 5.2 total cpu time spent up to now is 85.5 secs total energy = -361.15537803 Ry Harris-Foulkes estimate = -361.15537827 Ry estimated scf accuracy < 0.00000101 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 6.7 total cpu time spent up to now is 89.9 secs total energy = -361.15537805 Ry Harris-Foulkes estimate = -361.15537809 Ry estimated scf accuracy < 0.00000012 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.8 total cpu time spent up to now is 93.0 secs total energy = -361.15537806 Ry Harris-Foulkes estimate = -361.15537807 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 5.4 total cpu time spent up to now is 97.8 secs total energy = -361.15537807 Ry Harris-Foulkes estimate = -361.15537808 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 100.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5119 PWs) bands (ev): -47.7838 -47.7838 -47.7673 -47.7673 -24.4732 -24.4732 -24.3588 -24.3588 -23.8807 -23.8807 -23.7404 -23.7404 -23.7141 -23.7141 -23.6650 -23.6650 -9.0644 -9.0644 -7.9063 -7.9063 -7.2012 -7.2012 -7.1751 -7.1751 3.3650 3.3650 3.8020 3.8020 4.2381 4.2381 5.3298 5.3298 5.3321 5.3321 6.5646 6.5646 6.5649 6.5649 7.1257 7.1257 8.4012 8.4012 8.6476 8.6476 8.6744 8.6744 9.1159 9.1159 11.0058 11.0058 11.2773 11.2773 11.5340 11.5340 11.6387 11.6387 11.6499 11.6499 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 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 0.1942 ( 5140 PWs) bands (ev): -47.7775 -47.7775 -47.7623 -47.7623 -24.4763 -24.4763 -24.3752 -24.3752 -23.8653 -23.8653 -23.7792 -23.7792 -23.7173 -23.7173 -23.7120 -23.7120 -8.9058 -8.9058 -7.8181 -7.8181 -7.2735 -7.2735 -7.2499 -7.2499 3.5875 3.5875 3.9683 3.9683 4.4159 4.4159 5.1589 5.1589 5.1628 5.1628 6.6726 6.6726 6.8708 6.8708 6.8760 6.8760 7.7865 7.7865 8.3429 8.3429 8.3683 8.3683 9.0342 9.0342 11.3672 11.3672 11.4233 11.4233 11.4423 11.4423 11.8312 11.8312 11.8399 11.8399 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 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 0.3883 ( 5152 PWs) bands (ev): -47.7619 -47.7619 -47.7502 -47.7502 -24.4965 -24.4965 -24.4298 -24.4298 -23.8703 -23.8703 -23.8258 -23.8258 -23.8091 -23.8091 -23.7118 -23.7118 -8.4954 -8.4954 -7.6272 -7.6272 -7.4468 -7.4468 -7.4299 -7.4299 4.1543 4.1543 4.3688 4.3688 4.9353 4.9353 5.0338 5.0338 5.0459 5.0459 5.7946 5.7946 6.6668 6.6668 7.3334 7.3334 7.3410 7.3410 7.6233 7.6233 7.6451 7.6451 8.6449 8.6449 11.3727 11.3727 11.6748 11.6748 11.9560 11.9560 12.2553 12.2553 12.2597 12.2597 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 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 0.5825 ( 5180 PWs) bands (ev): -47.7454 -47.7454 -47.7391 -47.7391 -24.5377 -24.5377 -24.5082 -24.5082 -23.9290 -23.9290 -23.8911 -23.8911 -23.7732 -23.7732 -23.7127 -23.7127 -8.0012 -8.0012 -7.6199 -7.6199 -7.6098 -7.6098 -7.5076 -7.5076 4.6454 4.6454 4.6822 4.6822 5.1920 5.1920 5.2074 5.2074 5.2770 5.2770 5.7501 5.7501 5.8161 5.8161 6.8129 6.8129 6.8321 6.8321 7.6102 7.6102 7.6147 7.6147 7.8199 7.8199 11.6115 11.6115 11.9630 11.9630 12.3698 12.3698 12.6377 12.6377 12.6391 12.6391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7767 ( 5176 PWs) bands (ev): -47.7365 -47.7365 -47.7365 -47.7365 -24.5544 -24.5544 -24.5544 -24.5544 -23.9312 -23.9312 -23.9312 -23.9312 -23.7324 -23.7324 -23.7324 -23.7324 -7.6876 -7.6876 -7.6876 -7.6876 -7.6253 -7.6253 -7.6253 -7.6253 4.6456 4.6456 4.6456 4.6456 5.4270 5.4270 5.4270 5.4270 5.4973 5.4973 5.4973 5.4973 6.3587 6.3587 6.3587 6.3587 6.7675 6.7675 6.7675 6.7675 7.6901 7.6901 7.6901 7.6901 12.1072 12.1072 12.1072 12.1072 12.3104 12.3104 12.3104 12.3104 12.7855 12.7855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5119 PWs) bands (ev): -47.7822 -47.7822 -47.7689 -47.7689 -24.4624 -24.4624 -24.3699 -24.3699 -23.8666 -23.8666 -23.7465 -23.7465 -23.7179 -23.7179 -23.6717 -23.6717 -8.9266 -8.9266 -7.9177 -7.9177 -7.3193 -7.3193 -7.2385 -7.2385 3.6152 3.6152 3.9571 3.9571 4.4973 4.4973 5.3465 5.3465 5.3574 5.3574 6.3311 6.3311 6.4906 6.4906 7.1496 7.1496 7.9894 7.9894 8.1600 8.1600 8.3812 8.3812 8.9682 8.9682 11.2071 11.2071 11.5225 11.5225 11.7925 11.7925 11.8107 11.8107 11.8518 11.8518 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 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 0.1942 ( 5146 PWs) bands (ev): -47.7760 -47.7760 -47.7637 -47.7637 -24.4671 -24.4671 -24.3850 -24.3850 -23.8531 -23.8531 -23.7741 -23.7741 -23.7356 -23.7356 -23.7128 -23.7128 -8.7767 -8.7767 -7.8195 -7.8195 -7.3899 -7.3899 -7.3062 -7.3062 3.8164 3.8164 4.1305 4.1305 4.5904 4.5904 5.1438 5.1438 5.3009 5.3009 6.4943 6.4943 6.6067 6.6067 6.9313 6.9313 7.3977 7.3977 8.1122 8.1122 8.2013 8.2013 8.8798 8.8798 11.4833 11.4833 11.6235 11.6235 11.6884 11.6884 11.8916 11.8916 12.0692 12.0692 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 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 0.3883 ( 5150 PWs) bands (ev): -47.7608 -47.7608 -47.7514 -47.7514 -24.4918 -24.4918 -24.4358 -24.4358 -23.8695 -23.8695 -23.8248 -23.8248 -23.8027 -23.8027 -23.7201 -23.7201 -8.3999 -8.3999 -7.6152 -7.6152 -7.5447 -7.5447 -7.4600 -7.4600 4.2864 4.2864 4.5456 4.5456 4.7676 4.7676 4.9866 4.9866 5.5284 5.5284 5.7558 5.7558 6.1888 6.1888 7.1375 7.1375 7.1697 7.1697 7.7162 7.7162 7.7356 7.7356 8.6235 8.6235 11.3167 11.3167 11.9031 11.9031 12.0649 12.0649 12.1368 12.1368 12.4221 12.4221 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 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 0.5825 ( 5150 PWs) bands (ev): -47.7448 -47.7448 -47.7397 -47.7397 -24.5398 -24.5398 -24.5086 -24.5086 -23.9304 -23.9304 -23.8919 -23.8919 -23.7653 -23.7653 -23.7166 -23.7166 -8.0100 -8.0100 -7.7502 -7.7502 -7.5565 -7.5565 -7.4157 -7.4157 4.6267 4.6267 4.7164 4.7164 4.7226 4.7226 5.0972 5.0972 5.5668 5.5668 5.6733 5.6733 6.2234 6.2234 6.7863 6.7863 6.9773 6.9773 7.4596 7.4596 7.5783 7.5783 8.0469 8.0469 11.3741 11.3741 12.0701 12.0701 12.1609 12.1609 12.3847 12.3847 12.7691 12.7691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.7767 ( 5152 PWs) bands (ev): -47.7365 -47.7365 -47.7365 -47.7365 -24.5666 -24.5666 -24.5451 -24.5451 -23.9445 -23.9445 -23.9188 -23.9188 -23.7314 -23.7314 -23.7298 -23.7298 -7.8629 -7.8629 -7.8588 -7.8588 -7.4508 -7.4508 -7.4353 -7.4353 4.4801 4.4801 4.4858 4.4858 5.0466 5.0466 5.0529 5.0529 5.8512 5.8512 5.8533 5.8533 6.4284 6.4284 6.4470 6.4470 7.1755 7.1755 7.1850 7.1850 7.5470 7.5470 7.5476 7.5476 11.7406 11.7406 11.7515 11.7515 12.3166 12.3166 12.3219 12.3219 12.8955 12.8955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5118 PWs) bands (ev): -47.7781 -47.7781 -47.7730 -47.7730 -24.4340 -24.4340 -24.3987 -24.3987 -23.8289 -23.8289 -23.7816 -23.7816 -23.7076 -23.7076 -23.6885 -23.6885 -8.5589 -8.5589 -8.1207 -8.1207 -7.4478 -7.4478 -7.3614 -7.3614 4.0845 4.0845 4.2294 4.2294 5.3348 5.3348 5.3803 5.3803 5.3918 5.3918 5.9798 5.9798 6.1640 6.1640 6.6578 6.6578 7.3056 7.3056 7.6819 7.6819 8.2499 8.2499 8.5734 8.5734 11.5413 11.5413 11.6981 11.6981 12.0845 12.0845 12.1391 12.1391 12.3769 12.3769 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 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 0.1942 ( 5128 PWs) bands (ev): -47.7722 -47.7722 -47.7675 -47.7675 -24.4431 -24.4431 -24.4097 -24.4097 -23.8211 -23.8211 -23.7795 -23.7795 -23.7542 -23.7542 -23.7238 -23.7238 -8.4312 -8.4312 -8.0095 -8.0095 -7.5066 -7.5066 -7.4166 -7.4166 4.2705 4.2705 4.4243 4.4243 5.0055 5.0055 5.1143 5.1143 5.6494 5.6494 6.1371 6.1371 6.3766 6.3766 6.6248 6.6248 6.8095 6.8095 7.3817 7.3817 8.2991 8.2991 8.5977 8.5977 11.7089 11.7089 11.8299 11.8299 12.0669 12.0669 12.1471 12.1471 12.4614 12.4614 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 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 0.3883 ( 5133 PWs) bands (ev): -47.7579 -47.7579 -47.7543 -47.7543 -24.4808 -24.4808 -24.4490 -24.4490 -23.8628 -23.8628 -23.8366 -23.8366 -23.7751 -23.7751 -23.7426 -23.7426 -8.1451 -8.1451 -7.8202 -7.8202 -7.5733 -7.5733 -7.5140 -7.5140 4.6197 4.6197 4.8323 4.8323 4.8474 4.8474 4.9565 4.9565 5.5405 5.5405 5.6500 5.6500 6.1734 6.1734 6.6341 6.6341 6.9147 6.9147 7.4627 7.4627 8.1006 8.1006 8.4183 8.4183 11.5123 11.5123 11.8601 11.8601 12.2559 12.2559 12.2620 12.2620 12.6901 12.6901 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 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 0.5825 ( 5149 PWs) bands (ev): -47.7432 -47.7432 -47.7412 -47.7412 -24.5430 -24.5430 -24.5092 -24.5092 -23.9321 -23.9321 -23.8936 -23.8936 -23.7469 -23.7469 -23.7285 -23.7285 -7.9919 -7.9919 -7.9033 -7.9033 -7.4474 -7.4474 -7.3798 -7.3798 4.3753 4.3753 4.4958 4.4958 4.8620 4.8620 5.0749 5.0749 5.5405 5.5405 5.9901 5.9901 6.2298 6.2298 6.7422 6.7422 7.1873 7.1873 7.3364 7.3364 7.8077 7.8077 8.2278 8.2278 11.1616 11.1616 11.5223 11.5223 12.2987 12.2987 12.3992 12.3992 12.9192 12.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.7767 ( 5156 PWs) bands (ev): -47.7365 -47.7365 -47.7365 -47.7365 -24.5754 -24.5754 -24.5408 -24.5408 -23.9529 -23.9529 -23.9121 -23.9121 -23.7285 -23.7285 -23.7266 -23.7266 -7.9813 -7.9813 -7.9808 -7.9808 -7.3178 -7.3178 -7.2987 -7.2987 4.1413 4.1413 4.1468 4.1468 5.1138 5.1138 5.1169 5.1169 5.8422 5.8422 5.8655 5.8655 6.6562 6.6562 6.6707 6.6707 7.1786 7.1786 7.1854 7.1854 7.9438 7.9438 7.9532 7.9532 11.1615 11.1615 11.1710 11.1710 12.3277 12.3277 12.3354 12.3354 13.0053 13.0053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5137 PWs) bands (ev): -47.7809 -47.7809 -47.7701 -47.7701 -24.4548 -24.4548 -24.3798 -24.3798 -23.8556 -23.8556 -23.7581 -23.7581 -23.7151 -23.7151 -23.6735 -23.6735 -8.8198 -8.8198 -7.9586 -7.9586 -7.4185 -7.4185 -7.2330 -7.2330 3.5668 3.5668 4.2339 4.2339 4.7140 4.7140 5.3066 5.3066 5.3952 5.3952 6.0748 6.0748 6.6458 6.6458 7.2011 7.2011 7.6326 7.6326 8.0590 8.0590 8.2026 8.2026 8.8547 8.8547 11.0779 11.0779 11.6489 11.6489 11.6810 11.6810 12.0556 12.0556 12.1160 12.1160 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 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 0.1942 ( 5147 PWs) bands (ev): -47.7748 -47.7748 -47.7649 -47.7649 -24.4603 -24.4603 -24.3936 -24.3936 -23.8449 -23.8449 -23.7715 -23.7715 -23.7479 -23.7479 -23.7111 -23.7111 -8.6756 -8.6756 -7.8519 -7.8519 -7.4830 -7.4830 -7.3043 -7.3043 3.7535 3.7535 4.4221 4.4221 4.6794 4.6794 5.1724 5.1724 5.3590 5.3590 6.2713 6.2713 6.6958 6.6958 6.9075 6.9075 7.2323 7.2323 8.0502 8.0502 8.1208 8.1208 8.6812 8.6812 11.3448 11.3448 11.5810 11.5810 11.8321 11.8321 12.1571 12.1571 12.1981 12.1981 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 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 0.3883 ( 5140 PWs) bands (ev): -47.7599 -47.7599 -47.7522 -47.7522 -24.4879 -24.4879 -24.4410 -24.4410 -23.8692 -23.8692 -23.8295 -23.8295 -23.7925 -23.7925 -23.7259 -23.7259 -8.3196 -8.3196 -7.6361 -7.6361 -7.5975 -7.5975 -7.4759 -7.4759 4.2121 4.2121 4.6317 4.6317 4.7816 4.7816 5.0801 5.0801 5.5644 5.5644 5.7479 5.7479 6.2528 6.2528 6.8070 6.8070 7.3320 7.3320 7.5385 7.5385 7.9091 7.9091 8.5688 8.5688 11.3292 11.3292 11.7829 11.7829 12.0911 12.0911 12.3777 12.3777 12.4183 12.4183 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 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 0.5825 ( 5142 PWs) bands (ev): -47.7443 -47.7443 -47.7402 -47.7402 -24.5397 -24.5397 -24.5095 -24.5095 -23.9303 -23.9303 -23.8938 -23.8938 -23.7596 -23.7596 -23.7205 -23.7205 -8.0093 -8.0093 -7.6915 -7.6915 -7.6480 -7.6480 -7.3789 -7.3789 4.4915 4.4915 4.6940 4.6940 4.7552 4.7552 4.9733 4.9733 5.2904 5.2904 6.0918 6.0918 6.3977 6.3977 6.7628 6.7628 6.8267 6.8267 7.5906 7.5906 7.6217 7.6217 8.1989 8.1989 11.2625 11.2625 12.1087 12.1087 12.2468 12.2468 12.3021 12.3021 12.5056 12.5056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.7767 ( 5146 PWs) bands (ev): -47.7365 -47.7365 -47.7365 -47.7365 -24.5687 -24.5687 -24.5439 -24.5439 -23.9466 -23.9466 -23.9172 -23.9172 -23.7326 -23.7326 -23.7278 -23.7278 -7.9825 -7.9825 -7.7188 -7.7188 -7.5870 -7.5870 -7.3087 -7.3087 4.1992 4.1992 4.8435 4.8435 4.8966 4.8966 4.9758 4.9758 5.1640 5.1640 6.3586 6.3586 6.4867 6.4867 6.6308 6.6308 7.1198 7.1198 7.3653 7.3653 7.6476 7.6476 7.7170 7.7170 11.3870 11.3870 11.9742 11.9742 12.3163 12.3163 12.3281 12.3281 12.4814 12.4814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5106 PWs) bands (ev): -47.7776 -47.7776 -47.7735 -47.7735 -24.4335 -24.4335 -24.4048 -24.4048 -23.8268 -23.8268 -23.7900 -23.7900 -23.7010 -23.7010 -23.6838 -23.6838 -8.5358 -8.5358 -8.1852 -8.1852 -7.4324 -7.4324 -7.3210 -7.3210 3.7778 3.7778 4.1789 4.1789 5.3177 5.3177 5.3718 5.3718 5.3888 5.3888 6.1069 6.1069 6.4752 6.4752 7.0749 7.0749 7.4140 7.4140 7.7629 7.7629 7.9501 7.9501 8.4009 8.4009 11.3030 11.3030 11.6209 11.6209 11.8288 11.8288 12.1165 12.1165 12.5400 12.5400 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 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 0.1942 ( 5128 PWs) bands (ev): -47.7717 -47.7717 -47.7679 -47.7679 -24.4421 -24.4421 -24.4150 -24.4150 -23.8225 -23.8225 -23.7914 -23.7914 -23.7430 -23.7430 -23.7183 -23.7183 -8.4066 -8.4066 -8.0715 -8.0715 -7.4887 -7.4887 -7.3844 -7.3844 3.9577 3.9577 4.3701 4.3701 4.8874 4.8874 5.0646 5.0646 5.8120 5.8120 6.3851 6.3851 6.5392 6.5392 6.8446 6.8446 7.1408 7.1408 7.4592 7.4592 8.0472 8.0472 8.3358 8.3358 11.5314 11.5314 11.7635 11.7635 11.8627 11.8627 12.1740 12.1740 12.5093 12.5093 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 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 0.3883 ( 5149 PWs) bands (ev): -47.7575 -47.7575 -47.7546 -47.7546 -24.4784 -24.4784 -24.4523 -24.4523 -23.8641 -23.8641 -23.8422 -23.8422 -23.7684 -23.7684 -23.7426 -23.7426 -8.1088 -8.1088 -7.8467 -7.8467 -7.5692 -7.5692 -7.5197 -7.5197 4.3739 4.3739 4.6190 4.6190 4.7646 4.7646 4.8156 4.8156 5.6511 5.6511 6.0464 6.0464 6.3793 6.3793 6.8614 6.8614 7.0972 7.0972 7.4329 7.4329 7.9658 7.9658 8.2969 8.2969 11.5754 11.5754 11.8679 11.8679 12.0296 12.0296 12.2919 12.2919 12.5794 12.5794 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 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 0.5825 ( 5142 PWs) bands (ev): -47.7430 -47.7430 -47.7414 -47.7414 -24.5394 -24.5394 -24.5113 -24.5113 -23.9296 -23.9296 -23.8973 -23.8973 -23.7460 -23.7460 -23.7312 -23.7312 -7.9585 -7.9585 -7.8344 -7.8344 -7.5225 -7.5225 -7.4047 -7.4047 4.3392 4.3392 4.4501 4.4501 4.7955 4.7955 4.9870 4.9870 5.3949 5.3949 5.9404 5.9404 6.5205 6.5205 6.7057 6.7057 7.1867 7.1867 7.4783 7.4783 7.9550 7.9550 8.3055 8.3055 11.2535 11.2535 11.6807 11.6807 12.2355 12.2355 12.3540 12.3540 12.6531 12.6531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.7767 ( 5148 PWs) bands (ev): -47.7365 -47.7365 -47.7365 -47.7365 -24.5715 -24.5715 -24.5425 -24.5425 -23.9495 -23.9495 -23.9152 -23.9152 -23.7313 -23.7313 -23.7280 -23.7280 -7.9853 -7.9853 -7.8703 -7.8703 -7.4242 -7.4242 -7.2993 -7.2993 4.0828 4.0828 4.3028 4.3028 4.9898 4.9898 5.0622 5.0622 5.4017 5.4017 6.0261 6.0261 6.5067 6.5067 6.5285 6.5285 7.3549 7.3549 7.6131 7.6131 7.9888 7.9888 8.1586 8.1586 11.1516 11.1516 11.4604 11.4604 12.3336 12.3336 12.3412 12.3412 12.6843 12.6843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5142 PWs) bands (ev): -47.7763 -47.7763 -47.7747 -47.7747 -24.4292 -24.4292 -24.4182 -24.4182 -23.8194 -23.8194 -23.8061 -23.8061 -23.6877 -23.6877 -23.6803 -23.6803 -8.4585 -8.4585 -8.3272 -8.3272 -7.3612 -7.3612 -7.3041 -7.3041 3.5977 3.5977 3.7890 3.7890 5.2675 5.2675 5.2975 5.2975 5.8597 5.8597 6.3138 6.3138 6.8785 6.8785 7.3053 7.3053 7.6343 7.6343 7.6699 7.6699 7.8202 7.8202 8.1970 8.1970 11.0467 11.0467 11.2903 11.2903 11.6639 11.6639 11.8359 11.8359 12.8225 12.8225 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 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 0.1942 ( 5121 PWs) bands (ev): -47.7705 -47.7705 -47.7691 -47.7691 -24.4373 -24.4373 -24.4264 -24.4264 -23.8203 -23.8203 -23.8091 -23.8091 -23.7256 -23.7256 -23.7146 -23.7146 -8.3296 -8.3296 -8.2051 -8.2051 -7.4236 -7.4236 -7.3721 -7.3721 3.7765 3.7765 3.9683 3.9683 4.8581 4.8581 4.9346 4.9346 6.3182 6.3182 6.7427 6.7427 7.0203 7.0203 7.1625 7.1625 7.2814 7.2814 7.5065 7.5065 7.6407 7.6407 7.9565 7.9565 11.3132 11.3132 11.5478 11.5478 11.7517 11.7517 11.9027 11.9027 12.6990 12.6990 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 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 0.3883 ( 5140 PWs) bands (ev): -47.7566 -47.7566 -47.7555 -47.7555 -24.4723 -24.4723 -24.4599 -24.4599 -23.8634 -23.8634 -23.8531 -23.8531 -23.7555 -23.7555 -23.7455 -23.7455 -8.0193 -8.0193 -7.9198 -7.9198 -7.5562 -7.5562 -7.5358 -7.5358 4.2095 4.2095 4.3850 4.3850 4.5120 4.5120 4.5748 4.5748 6.1116 6.1116 6.3324 6.3324 6.8153 6.8153 7.1713 7.1713 7.3351 7.3351 7.4228 7.4228 7.6950 7.6950 7.9902 7.9902 11.7809 11.7809 11.8151 11.8151 11.9629 11.9629 12.0848 12.0848 12.4161 12.4161 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 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 0.5825 ( 5149 PWs) bands (ev): -47.7425 -47.7425 -47.7419 -47.7419 -24.5315 -24.5315 -24.5169 -24.5169 -23.9229 -23.9229 -23.9060 -23.9060 -23.7429 -23.7429 -23.7372 -23.7372 -7.8473 -7.8473 -7.7012 -7.7012 -7.6573 -7.6573 -7.5106 -7.5106 4.3220 4.3220 4.4405 4.4405 4.5796 4.5796 4.7181 4.7181 5.5647 5.5647 5.7942 5.7942 6.6400 6.6400 6.6659 6.6659 7.4843 7.4843 7.6619 7.6619 8.1507 8.1507 8.3344 8.3344 11.5701 11.5701 11.9869 11.9869 12.1581 12.1581 12.2331 12.2331 12.2932 12.2932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.7767 ( 5140 PWs) bands (ev): -47.7364 -47.7364 -47.7364 -47.7364 -24.5629 -24.5629 -24.5476 -24.5476 -23.9413 -23.9413 -23.9229 -23.9229 -23.7341 -23.7341 -23.7320 -23.7320 -7.8820 -7.8820 -7.7692 -7.7692 -7.5237 -7.5237 -7.4050 -7.4050 4.1848 4.1848 4.4735 4.4735 4.6106 4.6106 4.7980 4.7980 5.4806 5.4806 5.7711 5.7711 6.3830 6.3830 6.4389 6.4389 7.7245 7.7245 7.8078 7.8078 8.2899 8.2899 8.4008 8.4008 11.4130 11.4130 11.7705 11.7705 12.2959 12.2959 12.3514 12.3514 12.3664 12.3664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1805 ev ! total energy = -361.15537807 Ry Harris-Foulkes estimate = -361.15537808 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.77701212 Ry hartree contribution = 84.60646240 Ry xc contribution = -58.46037673 Ry ewald contribution = -263.52445162 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file TiO2.save init_run : 0.90s CPU 0.96s WALL ( 1 calls) electrons : 97.01s CPU 98.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.84s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 86.98s CPU 88.48s WALL ( 27 calls) sum_band : 9.27s CPU 9.42s WALL ( 27 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 28 calls) v_h : 0.00s CPU 0.01s WALL ( 28 calls) v_xc : 0.04s CPU 0.05s WALL ( 28 calls) newd : 0.59s CPU 0.59s WALL ( 28 calls) mix_rho : 0.08s CPU 0.08s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.22s WALL ( 1650 calls) cegterg : 83.59s CPU 84.78s WALL ( 810 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.29s WALL ( 810 calls) addusdens : 0.08s CPU 0.07s WALL ( 27 calls) Called by *egterg: h_psi : 47.16s CPU 47.91s WALL ( 3750 calls) s_psi : 1.50s CPU 1.62s WALL ( 3750 calls) g_psi : 0.15s CPU 0.16s WALL ( 2910 calls) cdiaghg : 24.78s CPU 25.33s WALL ( 3720 calls) cegterg:over : 3.28s CPU 3.29s WALL ( 2910 calls) cegterg:upda : 2.82s CPU 2.84s WALL ( 2910 calls) cegterg:last : 1.35s CPU 1.25s WALL ( 899 calls) cdiaghg:chol : 1.46s CPU 1.46s WALL ( 3720 calls) cdiaghg:inve : 0.77s CPU 0.93s WALL ( 3720 calls) cdiaghg:para : 1.52s CPU 1.56s WALL ( 7440 calls) Called by h_psi: h_psi:vloc : 40.44s CPU 41.19s WALL ( 3750 calls) h_psi:vnl : 6.54s CPU 6.53s WALL ( 3750 calls) add_vuspsi : 3.26s CPU 3.19s WALL ( 3750 calls) General routines calbec : 4.20s CPU 4.31s WALL ( 4560 calls) fft : 0.14s CPU 0.14s WALL ( 852 calls) ffts : 0.03s CPU 0.04s WALL ( 220 calls) fftw : 45.90s CPU 46.53s WALL ( 615592 calls) interpolate : 0.08s CPU 0.07s WALL ( 220 calls) Parallel routines fft_scatter : 18.68s CPU 19.00s WALL ( 616664 calls) PWSCF : 1m39.84s CPU 1m43.39s WALL This run was terminated on: 21: 0:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=