Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59: 1 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 1152 1127 177 Max 55 54 16 1154 1137 178 Sum 1941 1917 553 41517 40731 6385 bravais-lattice index = 14 lattice parameter (alat) = 8.6814 a.u. unit-cell volume = 421.4281 (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)= 8.681401 celldm(2)= 1.000000 celldm(3)= 0.644101 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 0.644101 ) 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 1.552552 ) 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 ) ( 0.3220505 ) 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 ) ( 0.3220505 ) 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 ) ( -0.3220505 ) 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 ) ( -0.3220505 ) 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 ) ( -0.3220505 ) 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 ) ( -0.3220505 ) 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 ) ( 0.3220505 ) 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 ) ( 0.3220505 ) 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 0.1940689), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3881379), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5822068), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7762758), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1940689), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.3881379), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.5822068), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.7762758), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1940689), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.3881379), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.5822068), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.7762758), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1940689), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.3881379), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.5822068), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.7762758), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1940689), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.3881379), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.5822068), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.7762758), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1940689), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.3881379), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.5822068), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.7762758), 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: 41517 G-vectors FFT dimensions: ( 50, 50, 36) Smooth grid: 40731 G-vectors FFT dimensions: ( 50, 50, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 294, 58) NL pseudopotentials 0.28 Mb ( 147, 124) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 1153) G-vector shells 0.00 Mb ( 545) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 294, 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 1.5 secs per-process dynamical memory: 26.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 total cpu time spent up to now is 9.2 secs total energy = -359.47744820 Ry Harris-Foulkes estimate = -361.81479310 Ry estimated scf accuracy < 2.94559210 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-03, avg # of iterations = 6.8 total cpu time spent up to now is 15.3 secs total energy = -355.16449256 Ry Harris-Foulkes estimate = -365.19490462 Ry estimated scf accuracy < 40.97045414 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-03, avg # of iterations = 5.1 total cpu time spent up to now is 20.1 secs total energy = -361.21675846 Ry Harris-Foulkes estimate = -361.33392745 Ry estimated scf accuracy < 0.60082214 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 1.7 total cpu time spent up to now is 22.6 secs total energy = -361.09184694 Ry Harris-Foulkes estimate = -361.23288749 Ry estimated scf accuracy < 0.40549265 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-04, avg # of iterations = 1.6 total cpu time spent up to now is 25.0 secs total energy = -361.08817082 Ry Harris-Foulkes estimate = -361.11822707 Ry estimated scf accuracy < 0.11028692 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 5.0 total cpu time spent up to now is 29.2 secs total energy = -361.15810405 Ry Harris-Foulkes estimate = -361.15717107 Ry estimated scf accuracy < 0.02201141 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 1.7 total cpu time spent up to now is 31.6 secs total energy = -361.15717868 Ry Harris-Foulkes estimate = -361.15849759 Ry estimated scf accuracy < 0.02517563 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 1.3 total cpu time spent up to now is 34.0 secs total energy = -361.15363170 Ry Harris-Foulkes estimate = -361.15727741 Ry estimated scf accuracy < 0.02052520 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 1.4 total cpu time spent up to now is 36.4 secs total energy = -361.15405214 Ry Harris-Foulkes estimate = -361.15410897 Ry estimated scf accuracy < 0.00919689 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 38.7 secs total energy = -361.15416700 Ry Harris-Foulkes estimate = -361.15409572 Ry estimated scf accuracy < 0.00889661 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 41.0 secs total energy = -361.15421289 Ry Harris-Foulkes estimate = -361.15422827 Ry estimated scf accuracy < 0.00835455 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 1.0 total cpu time spent up to now is 43.3 secs total energy = -361.15430006 Ry Harris-Foulkes estimate = -361.15427229 Ry estimated scf accuracy < 0.00788785 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.3 total cpu time spent up to now is 45.7 secs total energy = -361.15436573 Ry Harris-Foulkes estimate = -361.15434691 Ry estimated scf accuracy < 0.00745136 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 48.0 secs total energy = -361.15115912 Ry Harris-Foulkes estimate = -361.15439801 Ry estimated scf accuracy < 0.00733181 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 5.6 total cpu time spent up to now is 51.5 secs total energy = -361.15321884 Ry Harris-Foulkes estimate = -361.15312703 Ry estimated scf accuracy < 0.00159096 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 5.6 total cpu time spent up to now is 56.4 secs total energy = -361.15349786 Ry Harris-Foulkes estimate = -361.15554969 Ry estimated scf accuracy < 0.00940912 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 3.9 total cpu time spent up to now is 59.6 secs total energy = -361.15377722 Ry Harris-Foulkes estimate = -361.15389549 Ry estimated scf accuracy < 0.00229890 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 62.0 secs total energy = -361.15373234 Ry Harris-Foulkes estimate = -361.15379936 Ry estimated scf accuracy < 0.00193306 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 64.3 secs total energy = -361.15344064 Ry Harris-Foulkes estimate = -361.15374787 Ry estimated scf accuracy < 0.00162912 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 2.6 total cpu time spent up to now is 67.0 secs total energy = -361.15347274 Ry Harris-Foulkes estimate = -361.15353425 Ry estimated scf accuracy < 0.00052101 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 5.2 total cpu time spent up to now is 70.8 secs total energy = -361.15359932 Ry Harris-Foulkes estimate = -361.15361159 Ry estimated scf accuracy < 0.00001873 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 5.2 total cpu time spent up to now is 76.0 secs total energy = -361.15362528 Ry Harris-Foulkes estimate = -361.15362452 Ry estimated scf accuracy < 0.00005823 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 78.3 secs total energy = -361.15362018 Ry Harris-Foulkes estimate = -361.15362535 Ry estimated scf accuracy < 0.00006044 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 80.6 secs total energy = -361.15361651 Ry Harris-Foulkes estimate = -361.15362051 Ry estimated scf accuracy < 0.00004285 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 82.9 secs total energy = -361.15361782 Ry Harris-Foulkes estimate = -361.15361693 Ry estimated scf accuracy < 0.00002763 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 85.2 secs total energy = -361.15361575 Ry Harris-Foulkes estimate = -361.15361790 Ry estimated scf accuracy < 0.00003024 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 87.5 secs total energy = -361.15360791 Ry Harris-Foulkes estimate = -361.15361590 Ry estimated scf accuracy < 0.00002288 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 5.5 total cpu time spent up to now is 91.2 secs total energy = -361.15361318 Ry Harris-Foulkes estimate = -361.15361324 Ry estimated scf accuracy < 0.00000047 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 5.5 total cpu time spent up to now is 95.8 secs total energy = -361.15361390 Ry Harris-Foulkes estimate = -361.15361402 Ry estimated scf accuracy < 0.00000124 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 98.1 secs total energy = -361.15361364 Ry Harris-Foulkes estimate = -361.15361391 Ry estimated scf accuracy < 0.00000087 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 5.2 total cpu time spent up to now is 101.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5103 PWs) bands (ev): -47.5954 -47.5954 -47.5781 -47.5781 -24.2956 -24.2956 -24.1766 -24.1766 -23.7057 -23.7057 -23.5610 -23.5610 -23.5298 -23.5298 -23.4800 -23.4800 -8.9799 -8.9799 -7.8180 -7.8180 -7.0597 -7.0597 -7.0331 -7.0331 3.4535 3.4535 3.8769 3.8769 4.3322 4.3322 5.3811 5.3811 5.3834 5.3834 6.6862 6.6862 6.6863 6.6863 7.2594 7.2594 8.5335 8.5335 8.7901 8.7901 8.8171 8.8171 9.2195 9.2195 11.2017 11.2017 11.5270 11.5270 11.7396 11.7396 11.8201 11.8201 11.8305 11.8305 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 0.1941 ( 5080 PWs) bands (ev): -47.5888 -47.5888 -47.5727 -47.5727 -24.2986 -24.2986 -24.1936 -24.1936 -23.6898 -23.6898 -23.6007 -23.6007 -23.5350 -23.5350 -23.5297 -23.5297 -8.8145 -8.8145 -7.7223 -7.7223 -7.1387 -7.1387 -7.1146 -7.1146 3.6808 3.6808 4.0502 4.0502 4.5121 4.5121 5.2264 5.2264 5.2305 5.2305 6.7993 6.7993 6.9859 6.9859 6.9908 6.9908 7.9125 7.9125 8.4842 8.4842 8.5099 8.5099 9.1459 9.1459 11.5668 11.5668 11.6332 11.6332 11.6665 11.6665 12.0204 12.0204 12.0286 12.0286 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 0.3881 ( 5120 PWs) bands (ev): -47.5724 -47.5724 -47.5601 -47.5601 -24.3201 -24.3201 -24.2513 -24.2513 -23.6964 -23.6964 -23.6509 -23.6509 -23.6295 -23.6295 -23.5297 -23.5297 -8.3874 -8.3874 -7.5137 -7.5137 -7.3274 -7.3274 -7.3102 -7.3102 4.2627 4.2627 4.4704 4.4704 5.0375 5.0375 5.1226 5.1226 5.1351 5.1351 5.9052 5.9052 6.7786 6.7786 7.4463 7.4463 7.4525 7.4525 7.7674 7.7674 7.7910 7.7910 8.7742 8.7742 11.5344 11.5344 11.8917 11.8917 12.1570 12.1570 12.4588 12.4588 12.4630 12.4630 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 0.5822 ( 5140 PWs) bands (ev): -47.5550 -47.5550 -47.5483 -47.5483 -24.3654 -24.3654 -24.3355 -24.3355 -23.7566 -23.7566 -23.7166 -23.7166 -23.5934 -23.5934 -23.5305 -23.5305 -7.8753 -7.8753 -7.5152 -7.5152 -7.5050 -7.5050 -7.3772 -7.3772 4.7705 4.7705 4.8040 4.8040 5.2950 5.2950 5.3107 5.3107 5.3770 5.3770 5.8621 5.8621 5.9185 5.9185 6.9620 6.9620 6.9807 6.9807 7.7246 7.7246 7.7299 7.7299 7.9535 7.9535 11.7575 11.7575 12.1455 12.1455 12.5564 12.5564 12.8439 12.8439 12.8548 12.8548 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 0.0000-0.7763 ( 5104 PWs) bands (ev): -47.5456 -47.5456 -47.5456 -47.5456 -24.3847 -24.3847 -24.3847 -24.3847 -23.7576 -23.7576 -23.7576 -23.7576 -23.5510 -23.5510 -23.5510 -23.5510 -7.5886 -7.5886 -7.5886 -7.5886 -7.4900 -7.4900 -7.4900 -7.4900 4.7624 4.7624 4.7624 4.7624 5.5296 5.5296 5.5296 5.5296 5.6110 5.6110 5.6110 5.6110 6.5170 6.5170 6.5170 6.5170 6.8916 6.8916 6.8916 6.8916 7.8033 7.8033 7.8033 7.8033 12.2581 12.2581 12.2581 12.2581 12.4769 12.4769 12.4769 12.4769 13.0062 13.0062 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 ( 5071 PWs) bands (ev): -47.5938 -47.5938 -47.5797 -47.5797 -24.2844 -24.2844 -24.1881 -24.1881 -23.6911 -23.6911 -23.5679 -23.5679 -23.5333 -23.5333 -23.4869 -23.4869 -8.8410 -8.8410 -7.8329 -7.8329 -7.1753 -7.1753 -7.0980 -7.0980 3.7000 3.7000 4.0285 4.0285 4.5932 4.5932 5.3967 5.3967 5.4065 5.4065 6.4632 6.4632 6.6285 6.6285 7.2867 7.2867 8.1242 8.1242 8.2961 8.2961 8.5100 8.5100 9.0756 9.0756 11.4101 11.4101 11.7692 11.7692 11.9709 11.9709 12.0100 12.0100 12.0273 12.0273 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 0.1941 ( 5096 PWs) bands (ev): -47.5872 -47.5872 -47.5742 -47.5742 -24.2890 -24.2890 -24.2037 -24.2037 -23.6773 -23.6773 -23.5959 -23.5959 -23.5539 -23.5539 -23.5301 -23.5301 -8.6843 -8.6843 -7.7272 -7.7272 -7.2525 -7.2525 -7.1723 -7.1723 3.9072 3.9072 4.2091 4.2091 4.6829 4.6829 5.2147 5.2147 5.3722 5.3722 6.6173 6.6173 6.7211 6.7211 7.0711 7.0711 7.5423 7.5423 8.2399 8.2399 8.3255 8.3255 8.9886 8.9886 11.6852 11.6852 11.8194 11.8194 11.9302 11.9302 12.0780 12.0780 12.2530 12.2530 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 0.3881 ( 5102 PWs) bands (ev): -47.5712 -47.5712 -47.5612 -47.5612 -24.3153 -24.3153 -24.2575 -24.2575 -23.6952 -23.6952 -23.6505 -23.6505 -23.6227 -23.6227 -23.5382 -23.5382 -8.2908 -8.2908 -7.5002 -7.5002 -7.4274 -7.4274 -7.3413 -7.3413 4.3969 4.3969 4.6468 4.6468 4.8569 4.8569 5.0774 5.0774 5.6343 5.6343 5.8579 5.8579 6.2965 6.2965 7.2845 7.2845 7.3302 7.3302 7.8162 7.8162 7.8498 7.8498 8.7443 8.7443 11.4881 11.4881 12.1209 12.1209 12.2712 12.2712 12.3415 12.3415 12.6169 12.6169 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 0.5822 ( 5101 PWs) bands (ev): -47.5543 -47.5543 -47.5489 -47.5489 -24.3677 -24.3677 -24.3359 -24.3359 -23.7576 -23.7576 -23.7178 -23.7178 -23.5851 -23.5851 -23.5346 -23.5346 -7.8895 -7.8895 -7.6399 -7.6399 -7.4460 -7.4460 -7.2912 -7.2912 4.7214 4.7214 4.8348 4.8348 4.8492 4.8492 5.2043 5.2043 5.6902 5.6902 5.7749 5.7749 6.3449 6.3449 6.9391 6.9391 7.1194 7.1194 7.5629 7.5629 7.6769 7.6769 8.1786 8.1786 11.5278 11.5278 12.2544 12.2544 12.3499 12.3499 12.5745 12.5745 12.9757 12.9757 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 0.2000-0.7763 ( 5104 PWs) bands (ev): -47.5456 -47.5456 -47.5456 -47.5456 -24.3972 -24.3972 -24.3752 -24.3752 -23.7708 -23.7708 -23.7453 -23.7453 -23.5495 -23.5495 -23.5486 -23.5486 -7.7546 -7.7546 -7.7506 -7.7506 -7.3247 -7.3247 -7.3090 -7.3090 4.5748 4.5748 4.5803 4.5803 5.1846 5.1846 5.1917 5.1917 5.9796 5.9796 5.9828 5.9828 6.5590 6.5590 6.5776 6.5776 7.3047 7.3047 7.3141 7.3141 7.6509 7.6509 7.6516 7.6516 11.9006 11.9006 11.9112 11.9112 12.4858 12.4858 12.4909 12.4909 13.1079 13.1079 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 ( 5058 PWs) bands (ev): -47.5894 -47.5894 -47.5840 -47.5840 -24.2549 -24.2549 -24.2181 -24.2181 -23.6523 -23.6523 -23.6036 -23.6036 -23.5234 -23.5234 -23.5041 -23.5041 -8.4718 -8.4718 -8.0365 -8.0365 -7.3052 -7.3052 -7.2227 -7.2227 4.1525 4.1525 4.2890 4.2890 5.4272 5.4272 5.4352 5.4352 5.4422 5.4422 6.1354 6.1354 6.3343 6.3343 6.7864 6.7864 7.4476 7.4476 7.8233 7.8233 8.3556 8.3556 8.6774 8.6774 11.7593 11.7593 11.9324 11.9324 12.2518 12.2518 12.3036 12.3036 12.5767 12.5767 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 0.1941 ( 5088 PWs) bands (ev): -47.5832 -47.5832 -47.5782 -47.5782 -24.2641 -24.2641 -24.2295 -24.2295 -23.6445 -23.6445 -23.6016 -23.6016 -23.5734 -23.5734 -23.5408 -23.5408 -8.3366 -8.3366 -7.9172 -7.9172 -7.3712 -7.3712 -7.2847 -7.2847 4.3458 4.3458 4.4892 4.4892 5.0870 5.0870 5.1963 5.1963 5.7447 5.7447 6.2549 6.2549 6.5283 6.5283 6.7765 6.7765 6.9421 6.9421 7.5043 7.5043 8.4071 8.4071 8.7055 8.7055 11.9202 11.9202 12.0496 12.0496 12.2578 12.2578 12.3411 12.3411 12.6457 12.6457 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 0.3881 ( 5090 PWs) bands (ev): -47.5681 -47.5681 -47.5643 -47.5643 -24.3039 -24.3039 -24.2712 -24.2712 -23.6875 -23.6875 -23.6626 -23.6626 -23.5953 -23.5953 -23.5612 -23.5612 -8.0332 -8.0332 -7.7042 -7.7042 -7.4588 -7.4588 -7.3973 -7.3973 4.7281 4.7281 4.9204 4.9204 4.9319 4.9319 5.0650 5.0650 5.6491 5.6491 5.7467 5.7467 6.3070 6.3070 6.7820 6.7820 7.0577 7.0577 7.5819 7.5819 8.1993 8.1993 8.5245 8.5245 11.6965 11.6965 12.0586 12.0586 12.4689 12.4689 12.4751 12.4751 12.8785 12.8785 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 0.5822 ( 5100 PWs) bands (ev): -47.5526 -47.5526 -47.5506 -47.5506 -24.3711 -24.3711 -24.3366 -24.3366 -23.7585 -23.7585 -23.7203 -23.7203 -23.5660 -23.5660 -23.5469 -23.5469 -7.8781 -7.8781 -7.7925 -7.7925 -7.3290 -7.3290 -7.2570 -7.2570 4.4661 4.4661 4.5863 4.5863 5.0025 5.0025 5.2215 5.2215 5.6567 5.6567 6.0927 6.0927 6.3758 6.3758 6.8765 6.8765 7.3133 7.3133 7.4386 7.4386 7.9025 7.9025 8.3465 8.3465 11.3280 11.3280 11.7011 11.7011 12.4889 12.4889 12.5899 12.5899 13.1204 13.1204 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 0.4000-0.7763 ( 5112 PWs) bands (ev): -47.5455 -47.5455 -47.5455 -47.5455 -24.4063 -24.4063 -24.3711 -24.3711 -23.7791 -23.7791 -23.7386 -23.7386 -23.5463 -23.5463 -23.5455 -23.5455 -7.8752 -7.8752 -7.8747 -7.8747 -7.1893 -7.1893 -7.1699 -7.1699 4.2278 4.2278 4.2334 4.2334 5.2761 5.2761 5.2796 5.2796 5.9825 5.9825 6.0059 6.0059 6.7684 6.7684 6.7823 6.7823 7.2790 7.2790 7.2855 7.2855 8.0628 8.0628 8.0724 8.0724 11.3248 11.3248 11.3342 11.3342 12.5006 12.5006 12.5080 12.5080 13.2144 13.2145 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 ( 5093 PWs) bands (ev): -47.5924 -47.5924 -47.5810 -47.5810 -24.2765 -24.2765 -24.1985 -24.1985 -23.6797 -23.6797 -23.5795 -23.5795 -23.5307 -23.5307 -23.4888 -23.4888 -8.7336 -8.7336 -7.8756 -7.8756 -7.2744 -7.2744 -7.0920 -7.0920 3.6515 3.6515 4.2957 4.2957 4.8095 4.8095 5.3581 5.3581 5.4418 5.4418 6.2458 6.2458 6.7667 6.7667 7.3404 7.3404 7.7423 7.7423 8.1949 8.1949 8.3344 8.3344 8.9792 8.9792 11.2875 11.2875 11.8305 11.8305 11.9173 11.9173 12.2533 12.2533 12.2828 12.2828 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 0.1941 ( 5097 PWs) bands (ev): -47.5860 -47.5860 -47.5755 -47.5755 -24.2820 -24.2820 -24.2127 -24.2127 -23.6688 -23.6688 -23.5939 -23.5939 -23.5657 -23.5657 -23.5285 -23.5285 -8.5825 -8.5825 -7.7617 -7.7617 -7.3453 -7.3453 -7.1700 -7.1700 3.8442 3.8442 4.4904 4.4904 4.7631 4.7631 5.2513 5.2513 5.4397 5.4397 6.4061 6.4061 6.8371 6.8371 7.0234 7.0234 7.3549 7.3549 8.1689 8.1689 8.2684 8.2684 8.7894 8.7894 11.5557 11.5557 11.7744 11.7744 12.0604 12.0604 12.3431 12.3431 12.3820 12.3820 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 0.3881 ( 5106 PWs) bands (ev): -47.5702 -47.5702 -47.5622 -47.5622 -24.3112 -24.3112 -24.2629 -24.2629 -23.6949 -23.6949 -23.6549 -23.6549 -23.6127 -23.6127 -23.5442 -23.5442 -8.2098 -8.2098 -7.5168 -7.5168 -7.4859 -7.4859 -7.3569 -7.3569 4.3202 4.3202 4.7171 4.7171 4.8772 4.8772 5.1831 5.1831 5.6668 5.6668 5.8560 5.8560 6.3653 6.3653 6.9587 6.9587 7.4485 7.4485 7.6881 7.6881 8.0105 8.0105 8.6848 8.6848 11.5074 11.5074 11.9896 11.9896 12.3105 12.3105 12.5755 12.5755 12.6084 12.6084 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 0.5822 ( 5092 PWs) bands (ev): -47.5538 -47.5538 -47.5494 -47.5494 -24.3677 -24.3677 -24.3369 -24.3369 -23.7573 -23.7573 -23.7200 -23.7200 -23.5792 -23.5792 -23.5386 -23.5386 -7.8929 -7.8929 -7.5697 -7.5697 -7.5436 -7.5436 -7.2555 -7.2555 4.5823 4.5823 4.8250 4.8250 4.8520 4.8520 5.0999 5.0999 5.4172 5.4172 6.1862 6.1862 6.5278 6.5278 6.9114 6.9114 6.9691 6.9691 7.6764 7.6764 7.7382 7.7382 8.3303 8.3303 11.4197 11.4197 12.2944 12.2944 12.4132 12.4132 12.5161 12.5161 12.6988 12.6988 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 0.2000-0.7763 ( 5090 PWs) bands (ev): -47.5456 -47.5456 -47.5456 -47.5456 -24.3994 -24.3994 -24.3740 -24.3740 -23.7729 -23.7729 -23.7437 -23.7437 -23.5510 -23.5510 -23.5463 -23.5463 -7.8758 -7.8758 -7.6203 -7.6203 -7.4509 -7.4509 -7.1807 -7.1807 4.2856 4.2856 4.9484 4.9484 4.9968 4.9968 5.1155 5.1155 5.3272 5.3272 6.5135 6.5135 6.5988 6.5988 6.7719 6.7719 7.2501 7.2501 7.4387 7.4387 7.7727 7.7727 7.8373 7.8373 11.5446 11.5446 12.1221 12.1221 12.4902 12.4902 12.5007 12.5007 12.7025 12.7025 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 ( 5074 PWs) bands (ev): -47.5889 -47.5889 -47.5845 -47.5845 -24.2545 -24.2545 -24.2246 -24.2246 -23.6498 -23.6498 -23.6119 -23.6119 -23.5169 -23.5169 -23.4993 -23.4993 -8.4486 -8.4486 -8.0995 -8.0995 -7.2919 -7.2919 -7.1814 -7.1814 3.8584 3.8584 4.2448 4.2448 5.3679 5.3679 5.4190 5.4190 5.4893 5.4893 6.2524 6.2524 6.6161 6.6161 7.2107 7.2107 7.5544 7.5544 7.9007 7.9007 8.0642 8.0642 8.5235 8.5235 11.5194 11.5194 11.8486 11.8486 12.0039 12.0039 12.2822 12.2822 12.7372 12.7372 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 0.1941 ( 5080 PWs) bands (ev): -47.5827 -47.5827 -47.5787 -47.5787 -24.2631 -24.2631 -24.2350 -24.2350 -23.6457 -23.6457 -23.6136 -23.6136 -23.5618 -23.5618 -23.5355 -23.5355 -8.3121 -8.3121 -7.9778 -7.9778 -7.3553 -7.3553 -7.2514 -7.2514 4.0451 4.0451 4.4423 4.4423 4.9602 4.9602 5.1412 5.1412 5.9070 5.9070 6.4915 6.4915 6.6978 6.6978 6.9705 6.9705 7.2859 7.2859 7.5873 7.5873 8.1657 8.1657 8.4471 8.4471 11.7466 11.7466 11.9681 11.9681 12.0688 12.0688 12.3569 12.3569 12.6968 12.6968 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 0.3881 ( 5095 PWs) bands (ev): -47.5677 -47.5677 -47.5646 -47.5646 -24.3015 -24.3015 -24.2746 -24.2746 -23.6891 -23.6891 -23.6681 -23.6681 -23.5885 -23.5885 -23.5612 -23.5612 -7.9968 -7.9968 -7.7320 -7.7320 -7.4540 -7.4540 -7.4021 -7.4021 4.4840 4.4840 4.7029 4.7029 4.8451 4.8451 4.9270 4.9270 5.7612 5.7612 6.1515 6.1515 6.5035 6.5035 7.0077 7.0077 7.2381 7.2381 7.5677 7.5677 8.0636 8.0636 8.4021 8.4021 11.7629 11.7629 12.0701 12.0701 12.2409 12.2409 12.4968 12.4968 12.7651 12.7651 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 0.5822 ( 5099 PWs) bands (ev): -47.5524 -47.5524 -47.5507 -47.5507 -24.3674 -24.3674 -24.3387 -24.3387 -23.7561 -23.7561 -23.7241 -23.7241 -23.5651 -23.5651 -23.5497 -23.5497 -7.8459 -7.8459 -7.7220 -7.7220 -7.4038 -7.4038 -7.2823 -7.2823 4.4299 4.4299 4.5457 4.5457 4.9270 4.9270 5.1260 5.1260 5.5119 5.5119 6.0478 6.0478 6.6579 6.6579 6.8432 6.8432 7.3118 7.3118 7.5957 7.5957 8.0548 8.0548 8.4248 8.4248 11.4203 11.4203 11.8586 11.8586 12.4231 12.4231 12.5456 12.5456 12.8504 12.8504 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 0.4000-0.7763 ( 5086 PWs) bands (ev): -47.5455 -47.5455 -47.5455 -47.5455 -24.4022 -24.4022 -24.3727 -24.3727 -23.7758 -23.7758 -23.7417 -23.7417 -23.5496 -23.5496 -23.5466 -23.5466 -7.8800 -7.8800 -7.7653 -7.7653 -7.2944 -7.2944 -7.1698 -7.1698 4.1693 4.1693 4.3949 4.3949 5.1375 5.1375 5.2147 5.2147 5.5293 5.5293 6.1652 6.1652 6.6190 6.6190 6.6509 6.6509 7.4729 7.4729 7.7339 7.7339 8.0979 8.0979 8.2812 8.2812 11.3106 11.3106 11.6237 11.6237 12.5068 12.5068 12.5141 12.5141 12.8927 12.8927 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 ( 5080 PWs) bands (ev): -47.5875 -47.5875 -47.5858 -47.5858 -24.2502 -24.2502 -24.2387 -24.2387 -23.6417 -23.6417 -23.6279 -23.6279 -23.5035 -23.5035 -23.4959 -23.4959 -8.3710 -8.3710 -8.2398 -8.2398 -7.2219 -7.2219 -7.1644 -7.1644 3.6836 3.6836 3.8714 3.8714 5.3192 5.3192 5.3477 5.3477 5.9537 5.9537 6.4159 6.4159 6.9943 6.9943 7.4176 7.4176 7.7854 7.7854 7.8188 7.8188 7.9545 7.9545 8.3611 8.3611 11.2593 11.2593 11.5085 11.5085 11.8435 11.8435 12.0106 12.0106 13.0177 13.0177 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 0.1941 ( 5081 PWs) bands (ev): -47.5814 -47.5814 -47.5799 -47.5799 -24.2583 -24.2583 -24.2470 -24.2470 -23.6431 -23.6431 -23.6315 -23.6315 -23.5439 -23.5439 -23.5321 -23.5321 -8.2350 -8.2350 -8.1104 -8.1104 -7.2908 -7.2908 -7.2388 -7.2388 3.8684 3.8684 4.0573 4.0573 4.9243 4.9243 5.0010 5.0010 6.4131 6.4131 6.8340 6.8340 7.1363 7.1363 7.3052 7.3052 7.4146 7.4146 7.6194 7.6194 7.7866 7.7866 8.1159 8.1159 11.5249 11.5249 11.7665 11.7665 11.9395 11.9395 12.0858 12.0858 12.8873 12.8873 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 0.3881 ( 5077 PWs) bands (ev): -47.5667 -47.5667 -47.5655 -47.5655 -24.2952 -24.2952 -24.2825 -24.2825 -23.6887 -23.6887 -23.6789 -23.6789 -23.5751 -23.5751 -23.5644 -23.5644 -7.9073 -7.9073 -7.8070 -7.8070 -7.4391 -7.4391 -7.4176 -7.4176 4.3187 4.3187 4.4959 4.4959 4.5923 4.5923 4.6548 4.6548 6.2236 6.2236 6.4437 6.4437 6.9308 6.9308 7.3264 7.3264 7.4574 7.4574 7.5758 7.5758 7.7976 7.7976 8.1011 8.1011 11.9848 11.9848 12.0084 12.0084 12.1752 12.1752 12.2834 12.2834 12.5909 12.5909 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 0.5822 ( 5099 PWs) bands (ev): -47.5519 -47.5519 -47.5512 -47.5512 -24.3592 -24.3592 -24.3442 -24.3442 -23.7496 -23.7496 -23.7329 -23.7329 -23.5618 -23.5618 -23.5560 -23.5560 -7.7355 -7.7355 -7.5975 -7.5975 -7.5283 -7.5283 -7.3885 -7.3885 4.4157 4.4157 4.5327 4.5327 4.7085 4.7085 4.8441 4.8441 5.6769 5.6769 5.8953 5.8953 6.7910 6.7910 6.8088 6.8088 7.6152 7.6152 7.7906 7.7906 8.2576 8.2576 8.4507 8.4507 11.7387 11.7387 12.1422 12.1422 12.3529 12.3529 12.4314 12.4314 12.4899 12.4899 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 0.4000-0.7763 ( 5118 PWs) bands (ev): -47.5455 -47.5455 -47.5455 -47.5455 -24.3934 -24.3934 -24.3777 -24.3777 -23.7677 -23.7677 -23.7494 -23.7494 -23.5526 -23.5526 -23.5507 -23.5507 -7.7786 -7.7786 -7.6713 -7.6713 -7.3867 -7.3867 -7.2734 -7.2734 4.2774 4.2774 4.5703 4.5703 4.7346 4.7346 4.9317 4.9317 5.6067 5.6067 5.8790 5.8790 6.5370 6.5370 6.5748 6.5748 7.8614 7.8614 7.9408 7.9408 8.3965 8.3965 8.5178 8.5178 11.5700 11.5700 11.9158 11.9158 12.5051 12.5051 12.5236 12.5236 12.5537 12.5537 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 10.3886 ev ! total energy = -361.15361376 Ry Harris-Foulkes estimate = -361.15361377 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.00808766 Ry hartree contribution = 84.49563865 Ry xc contribution = -58.51054071 Ry ewald contribution = -264.13062404 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 31 iterations Writing output data file TiO2.save init_run : 0.96s CPU 1.04s WALL ( 1 calls) electrons : 98.46s CPU 100.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.84s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 86.98s CPU 88.63s WALL ( 31 calls) sum_band : 10.60s CPU 10.79s WALL ( 31 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 32 calls) v_h : 0.00s CPU 0.01s WALL ( 32 calls) v_xc : 0.07s CPU 0.06s WALL ( 32 calls) newd : 0.68s CPU 0.68s WALL ( 32 calls) mix_rho : 0.08s CPU 0.09s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 1890 calls) cegterg : 83.04s CPU 84.36s WALL ( 930 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.33s WALL ( 930 calls) addusdens : 0.08s CPU 0.09s WALL ( 31 calls) Called by *egterg: h_psi : 48.68s CPU 49.86s WALL ( 3695 calls) s_psi : 1.65s CPU 1.68s WALL ( 3695 calls) g_psi : 0.16s CPU 0.15s WALL ( 2735 calls) cdiaghg : 22.51s CPU 22.94s WALL ( 3665 calls) cegterg:over : 3.30s CPU 3.06s WALL ( 2735 calls) cegterg:upda : 2.57s CPU 2.64s WALL ( 2735 calls) cegterg:last : 1.11s CPU 1.19s WALL ( 988 calls) cdiaghg:chol : 1.26s CPU 1.35s WALL ( 3665 calls) cdiaghg:inve : 0.87s CPU 0.82s WALL ( 3665 calls) cdiaghg:para : 1.25s CPU 1.39s WALL ( 7330 calls) Called by h_psi: h_psi:vloc : 41.73s CPU 42.76s WALL ( 3695 calls) h_psi:vnl : 6.70s CPU 6.88s WALL ( 3695 calls) add_vuspsi : 2.98s CPU 3.33s WALL ( 3695 calls) General routines calbec : 4.84s CPU 4.67s WALL ( 4625 calls) fft : 0.13s CPU 0.15s WALL ( 976 calls) ffts : 0.04s CPU 0.04s WALL ( 252 calls) fftw : 47.90s CPU 49.05s WALL ( 648168 calls) interpolate : 0.09s CPU 0.09s WALL ( 252 calls) Parallel routines fft_scatter : 19.55s CPU 20.17s WALL ( 649396 calls) PWSCF : 1m41.46s CPU 1m45.02s WALL This run was terminated on: 21: 0:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=