Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:37:44 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 181 181 48 8211 8211 1142 Max 182 182 49 8214 8214 1145 Sum 6525 6525 1757 295655 295655 41183 bravais-lattice index = 14 lattice parameter (alat) = 16.0116 a.u. unit-cell volume = 3058.4875 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 16.011648 celldm(2)= 1.000000 celldm(3)= 0.745073 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 0.745073 ) 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 1.342151 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Ti 12.00 47.86700 Ti( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3355378), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6710756), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3355378), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6710756), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3355378), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6710756), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 295655 G-vectors FFT dimensions: ( 96, 96, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.75 Mb ( 2086, 212) NL pseudopotentials 10.12 Mb ( 1043, 636) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 8213) G-vector shells 0.03 Mb ( 3898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.99 Mb ( 2086, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 4.11 Mb ( 636, 2, 212) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 175.54700, renormalised to 176.00000 Starting wfc are 172 randomized atomic wfcs + 40 random wfc total cpu time spent up to now is 10.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 61.7 secs total energy = -1150.05530972 Ry Harris-Foulkes estimate = -1153.52297217 Ry estimated scf accuracy < 4.31769265 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.2 total cpu time spent up to now is 96.8 secs total energy = -1140.02213903 Ry Harris-Foulkes estimate = -1157.99364062 Ry estimated scf accuracy < 103.04696324 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 5.0 total cpu time spent up to now is 131.1 secs total energy = -1152.11925027 Ry Harris-Foulkes estimate = -1153.20862777 Ry estimated scf accuracy < 2.89168444 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 2.4 total cpu time spent up to now is 158.4 secs total energy = -1152.38224787 Ry Harris-Foulkes estimate = -1152.49268971 Ry estimated scf accuracy < 0.82991528 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 7.6 total cpu time spent up to now is 187.8 secs total energy = -1152.30238317 Ry Harris-Foulkes estimate = -1152.39756970 Ry estimated scf accuracy < 0.57274456 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.25E-04, avg # of iterations = 8.0 total cpu time spent up to now is 219.2 secs total energy = -1152.25240002 Ry Harris-Foulkes estimate = -1152.31158722 Ry estimated scf accuracy < 0.32239497 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.9 total cpu time spent up to now is 246.4 secs total energy = -1152.16940253 Ry Harris-Foulkes estimate = -1152.25753660 Ry estimated scf accuracy < 0.17258164 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-05, avg # of iterations = 5.2 total cpu time spent up to now is 276.1 secs total energy = -1152.19573559 Ry Harris-Foulkes estimate = -1152.19673960 Ry estimated scf accuracy < 0.00350694 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 7.8 total cpu time spent up to now is 319.8 secs total energy = -1152.19633254 Ry Harris-Foulkes estimate = -1152.19663909 Ry estimated scf accuracy < 0.00067409 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-07, avg # of iterations = 2.1 total cpu time spent up to now is 344.6 secs total energy = -1152.19641331 Ry Harris-Foulkes estimate = -1152.19643704 Ry estimated scf accuracy < 0.00004404 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.0 total cpu time spent up to now is 381.7 secs total energy = -1152.19642548 Ry Harris-Foulkes estimate = -1152.19644823 Ry estimated scf accuracy < 0.00004479 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.1 total cpu time spent up to now is 408.1 secs total energy = -1152.19643473 Ry Harris-Foulkes estimate = -1152.19643540 Ry estimated scf accuracy < 0.00000123 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 436.7 secs total energy = -1152.19643514 Ry Harris-Foulkes estimate = -1152.19643530 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 464.2 secs total energy = -1152.19643523 Ry Harris-Foulkes estimate = -1152.19643524 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-12, avg # of iterations = 3.9 total cpu time spent up to now is 502.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 36921 PWs) bands (ev): -53.8932 -53.8932 -53.8932 -53.8932 -30.5893 -30.5893 -30.5892 -30.5892 -29.9450 -29.9450 -29.9450 -29.9450 -29.9384 -29.9384 -29.9382 -29.9382 -18.3444 -18.3444 -18.2641 -18.2641 -18.0452 -18.0452 -18.0125 -18.0125 -18.0125 -18.0125 -17.9840 -17.9840 -17.8153 -17.8153 -17.7997 -17.7997 -17.7671 -17.7671 -17.7587 -17.7587 -17.7286 -17.7286 -17.7175 -17.7175 -15.2469 -15.2469 -15.2096 -15.2096 -14.1703 -14.1703 -14.1557 -14.1557 -13.7884 -13.7884 -13.7884 -13.7884 -13.7641 -13.7641 -13.7596 -13.7596 -3.1398 -3.1398 -3.0070 -3.0070 -2.9558 -2.9558 -2.9300 -2.9300 -2.8368 -2.8368 -2.5742 -2.5742 -2.0548 -2.0548 -1.8948 -1.8948 -1.8457 -1.8457 -1.8387 -1.8387 -1.7125 -1.7125 -1.6918 -1.6918 -1.6240 -1.6240 -1.5979 -1.5979 -1.5899 -1.5899 -1.2250 -1.2250 -1.1414 -1.1414 -1.0137 -1.0137 -0.9294 -0.9294 -0.8724 -0.8724 -0.7895 -0.7895 -0.7769 -0.7769 -0.5149 -0.5149 -0.4204 -0.4204 -0.3572 -0.3572 -0.3413 -0.3413 0.0570 0.0570 0.0719 0.0719 0.0877 0.0877 0.1039 0.1039 0.1335 0.1335 0.2998 0.2998 0.3294 0.3294 0.4271 0.4271 0.4784 0.4784 0.6241 0.6241 0.8882 0.8882 0.8886 0.8886 0.9029 0.9029 0.9086 0.9086 0.9206 0.9206 1.0487 1.0487 1.1189 1.1189 1.1289 1.1289 1.1639 1.1639 1.2565 1.2565 1.3018 1.3018 1.3455 1.3455 1.3674 1.3674 1.3987 1.3987 1.4646 1.4646 1.4696 1.4696 1.5148 1.5148 1.5322 1.5322 3.0237 3.0237 3.0647 3.0647 3.3942 3.3942 3.4281 3.4281 3.5106 3.5106 3.5189 3.5189 6.2905 6.2905 6.3151 6.3151 6.3154 6.3154 6.3205 6.3205 6.3490 6.3490 6.3493 6.3493 8.6418 8.6418 8.6949 8.6949 8.6972 8.6972 8.7574 8.7574 9.4080 9.4080 10.1698 10.1698 10.1824 10.1824 10.8437 10.8437 10.9544 10.9544 11.0137 11.0137 11.0497 11.0497 11.3446 11.3446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3355 ( 36962 PWs) bands (ev): -53.8932 -53.8932 -53.8932 -53.8932 -30.5894 -30.5894 -30.5892 -30.5892 -29.9450 -29.9450 -29.9450 -29.9450 -29.9384 -29.9384 -29.9382 -29.9382 -18.3338 -18.3338 -18.2582 -18.2582 -18.0425 -18.0425 -18.0210 -18.0210 -18.0209 -18.0209 -17.9812 -17.9812 -17.8088 -17.8088 -17.7924 -17.7924 -17.7813 -17.7813 -17.7666 -17.7666 -17.7268 -17.7268 -17.7146 -17.7146 -15.2380 -15.2380 -15.2004 -15.2004 -14.1835 -14.1835 -14.1687 -14.1687 -13.7932 -13.7932 -13.7932 -13.7932 -13.7648 -13.7648 -13.7633 -13.7633 -3.0930 -3.0930 -3.0052 -3.0052 -2.9532 -2.9532 -2.8640 -2.8640 -2.7886 -2.7886 -2.5806 -2.5806 -1.9442 -1.9442 -1.8564 -1.8564 -1.8561 -1.8561 -1.7438 -1.7438 -1.7319 -1.7319 -1.6843 -1.6843 -1.6346 -1.6346 -1.5335 -1.5335 -1.3942 -1.3942 -1.2029 -1.2029 -1.1601 -1.1601 -1.1040 -1.1040 -0.8330 -0.8330 -0.8270 -0.8270 -0.5541 -0.5541 -0.5300 -0.5300 -0.5110 -0.5110 -0.4411 -0.4411 -0.4136 -0.4136 -0.3747 -0.3747 -0.2104 -0.2104 -0.1722 -0.1722 -0.1671 -0.1671 -0.1504 -0.1504 0.1592 0.1592 0.2066 0.2066 0.3803 0.3803 0.4164 0.4164 0.4783 0.4783 0.5212 0.5212 0.8645 0.8645 0.9007 0.9007 0.9758 0.9758 1.0025 1.0025 1.0073 1.0073 1.0543 1.0543 1.1504 1.1504 1.1788 1.1788 1.1927 1.1927 1.2140 1.2140 1.2702 1.2702 1.2810 1.2810 1.3096 1.3096 1.3134 1.3134 1.3448 1.3448 1.4444 1.4444 1.5011 1.5011 1.5254 1.5254 3.0115 3.0115 3.0523 3.0523 3.1940 3.1940 3.2379 3.2379 3.5049 3.5049 3.5133 3.5133 6.3103 6.3103 6.3119 6.3119 6.3160 6.3160 6.3270 6.3270 6.3490 6.3490 6.3593 6.3593 8.6292 8.6292 8.6884 8.6884 8.6938 8.6938 8.7778 8.7778 9.8763 9.8763 10.5341 10.5341 10.5523 10.5523 10.7511 10.7512 11.0438 11.0438 11.0531 11.0531 11.0562 11.0562 11.0712 11.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6711 ( 36922 PWs) bands (ev): -53.8932 -53.8932 -53.8932 -53.8932 -30.5894 -30.5894 -30.5892 -30.5892 -29.9451 -29.9451 -29.9450 -29.9450 -29.9384 -29.9384 -29.9382 -29.9382 -18.3228 -18.3228 -18.2522 -18.2522 -18.0396 -18.0396 -18.0288 -18.0288 -18.0288 -18.0288 -17.9778 -17.9778 -17.8038 -17.8038 -17.7970 -17.7970 -17.7858 -17.7858 -17.7742 -17.7742 -17.7243 -17.7243 -17.7115 -17.7115 -15.2290 -15.2290 -15.1910 -15.1910 -14.1970 -14.1970 -14.1819 -14.1819 -13.7980 -13.7980 -13.7980 -13.7980 -13.7670 -13.7670 -13.7654 -13.7654 -3.0490 -3.0490 -2.9961 -2.9961 -2.9503 -2.9503 -2.7955 -2.7955 -2.7446 -2.7446 -2.5899 -2.5899 -1.9376 -1.9376 -1.8374 -1.8374 -1.8050 -1.8050 -1.8045 -1.8045 -1.6709 -1.6709 -1.5022 -1.5022 -1.3915 -1.3915 -1.3843 -1.3843 -1.3631 -1.3631 -1.1999 -1.1999 -1.1972 -1.1972 -0.9723 -0.9723 -0.8338 -0.8338 -0.7317 -0.7317 -0.6923 -0.6923 -0.6787 -0.6787 -0.5734 -0.5734 -0.5610 -0.5610 -0.5246 -0.5246 -0.4407 -0.4407 -0.1489 -0.1489 -0.1202 -0.1202 -0.0425 -0.0425 -0.0142 -0.0142 0.0964 0.0964 0.1132 0.1132 0.1196 0.1196 0.2692 0.2692 0.3225 0.3225 0.4889 0.4889 0.8448 0.8448 0.8917 0.8917 0.8952 0.8952 1.0114 1.0114 1.0203 1.0203 1.0705 1.0705 1.0750 1.0750 1.2092 1.2092 1.2338 1.2338 1.2425 1.2425 1.2559 1.2559 1.2676 1.2676 1.2706 1.2706 1.2826 1.2826 1.3666 1.3666 1.4155 1.4155 1.4888 1.4888 1.5189 1.5189 2.9738 2.9738 3.0197 3.0197 3.0395 3.0395 3.0523 3.0523 3.5000 3.5000 3.5079 3.5079 6.3010 6.3010 6.3066 6.3066 6.3180 6.3180 6.3359 6.3359 6.3698 6.3698 6.3739 6.3739 8.6056 8.6056 8.6823 8.6823 8.6899 8.6899 8.7979 8.7979 10.6123 10.6123 10.6546 10.6546 10.8799 10.8799 10.8972 10.8972 10.9022 10.9022 10.9852 10.9852 11.1456 11.1456 11.5172 11.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 36950 PWs) bands (ev): -53.8932 -53.8932 -53.8932 -53.8932 -30.5893 -30.5893 -30.5893 -30.5893 -29.9450 -29.9450 -29.9450 -29.9450 -29.9383 -29.9383 -29.9382 -29.9382 -18.3256 -18.3256 -18.2856 -18.2856 -18.0337 -18.0337 -18.0125 -18.0125 -18.0125 -18.0125 -18.0040 -18.0040 -17.7938 -17.7938 -17.7785 -17.7785 -17.7674 -17.7674 -17.7585 -17.7585 -17.7432 -17.7432 -17.7347 -17.7347 -15.2377 -15.2377 -15.2191 -15.2191 -14.1663 -14.1663 -14.1590 -14.1590 -13.7821 -13.7821 -13.7813 -13.7813 -13.7699 -13.7699 -13.7668 -13.7668 -3.1310 -3.1310 -3.0781 -3.0781 -2.9306 -2.9306 -2.8980 -2.8980 -2.7647 -2.7647 -2.6321 -2.6321 -2.0099 -2.0099 -1.9253 -1.9253 -1.9035 -1.9035 -1.8341 -1.8341 -1.7882 -1.7882 -1.7190 -1.7190 -1.6950 -1.6950 -1.6238 -1.6238 -1.4104 -1.4104 -1.2410 -1.2410 -1.2321 -1.2321 -1.1433 -1.1433 -0.7943 -0.7943 -0.7335 -0.7335 -0.7059 -0.7059 -0.6721 -0.6721 -0.4651 -0.4651 -0.3675 -0.3675 -0.2830 -0.2830 -0.2504 -0.2504 -0.1964 -0.1964 -0.0941 -0.0941 -0.0582 -0.0582 0.0755 0.0755 0.2163 0.2163 0.3388 0.3388 0.3732 0.3732 0.4378 0.4378 0.5050 0.5050 0.6339 0.6339 0.8954 0.8954 0.8971 0.8971 0.9409 0.9409 0.9522 0.9522 0.9741 0.9741 1.0110 1.0110 1.0236 1.0236 1.1341 1.1341 1.1790 1.1790 1.2060 1.2060 1.2878 1.2878 1.3462 1.3462 1.3603 1.3603 1.3968 1.3968 1.4186 1.4186 1.4527 1.4527 1.4946 1.4946 1.5078 1.5078 3.1465 3.1465 3.1790 3.1790 3.3839 3.3839 3.4035 3.4035 3.4070 3.4070 3.4237 3.4237 6.3015 6.3015 6.3142 6.3142 6.3226 6.3226 6.3246 6.3246 6.3532 6.3532 6.3541 6.3541 8.6849 8.6849 8.7018 8.7018 8.7028 8.7028 8.7453 8.7453 9.8670 9.8670 10.3487 10.3487 10.3927 10.3927 10.7927 10.7927 10.8297 10.8298 10.8763 10.8763 11.0030 11.0030 11.0307 11.0307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3355 ( 36967 PWs) bands (ev): -53.8932 -53.8932 -53.8932 -53.8932 -30.5893 -30.5893 -30.5893 -30.5893 -29.9450 -29.9450 -29.9450 -29.9450 -29.9383 -29.9383 -29.9382 -29.9382 -18.3161 -18.3161 -18.2784 -18.2784 -18.0309 -18.0309 -18.0210 -18.0210 -18.0208 -18.0208 -18.0009 -18.0009 -17.7899 -17.7899 -17.7800 -17.7800 -17.7705 -17.7705 -17.7659 -17.7659 -17.7426 -17.7426 -17.7315 -17.7315 -15.2289 -15.2289 -15.2101 -15.2101 -14.1795 -14.1795 -14.1720 -14.1720 -13.7859 -13.7859 -13.7858 -13.7858 -13.7716 -13.7716 -13.7708 -13.7708 -3.0873 -3.0873 -3.0469 -3.0469 -2.9237 -2.9237 -2.8605 -2.8605 -2.7358 -2.7358 -2.6239 -2.6239 -1.9554 -1.9554 -1.9042 -1.9042 -1.8303 -1.8303 -1.7532 -1.7532 -1.7067 -1.7067 -1.6643 -1.6643 -1.6338 -1.6338 -1.5799 -1.5799 -1.3444 -1.3444 -1.2857 -1.2857 -1.1671 -1.1671 -1.1195 -1.1195 -0.7973 -0.7973 -0.7759 -0.7759 -0.6311 -0.6311 -0.6129 -0.6129 -0.5714 -0.5714 -0.5334 -0.5334 -0.3118 -0.3118 -0.2847 -0.2847 -0.1871 -0.1871 -0.0990 -0.0990 0.0064 0.0064 0.0495 0.0495 0.1565 0.1565 0.2199 0.2199 0.3044 0.3044 0.3432 0.3432 0.4507 0.4507 0.5220 0.5220 0.8949 0.8949 0.9116 0.9116 0.9413 0.9413 0.9532 0.9532 0.9763 0.9763 1.0105 1.0105 1.0279 1.0279 1.0379 1.0379 1.1896 1.1896 1.2095 1.2095 1.2876 1.2876 1.3041 1.3041 1.3512 1.3512 1.3739 1.3739 1.4043 1.4043 1.4437 1.4437 1.4722 1.4722 1.4937 1.4937 3.1331 3.1331 3.1681 3.1681 3.2093 3.2093 3.2243 3.2243 3.3839 3.3839 3.4009 3.4009 6.3132 6.3132 6.3143 6.3143 6.3252 6.3252 6.3309 6.3309 6.3562 6.3562 6.3611 6.3611 8.6712 8.6712 8.6837 8.6837 8.7038 8.7038 8.7662 8.7662 10.1736 10.1736 10.5831 10.5831 10.6592 10.6592 10.7312 10.7312 10.9685 10.9685 11.0233 11.0233 11.0367 11.0367 11.2581 11.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6711 ( 36994 PWs) bands (ev): -53.8932 -53.8932 -53.8932 -53.8932 -30.5893 -30.5893 -30.5893 -30.5893 -29.9450 -29.9450 -29.9450 -29.9450 -29.9383 -29.9383 -29.9382 -29.9382 -18.3062 -18.3062 -18.2709 -18.2709 -18.0289 -18.0289 -18.0289 -18.0289 -18.0276 -18.0276 -17.9976 -17.9976 -17.7931 -17.7931 -17.7906 -17.7906 -17.7706 -17.7706 -17.7645 -17.7645 -17.7403 -17.7403 -17.7280 -17.7280 -15.2198 -15.2198 -15.2008 -15.2008 -14.1929 -14.1929 -14.1853 -14.1853 -13.7904 -13.7904 -13.7896 -13.7896 -13.7747 -13.7747 -13.7732 -13.7732 -3.0426 -3.0426 -3.0167 -3.0167 -2.9129 -2.9129 -2.8255 -2.8255 -2.7064 -2.7064 -2.6184 -2.6184 -1.9139 -1.9139 -1.8920 -1.8920 -1.8075 -1.8075 -1.6893 -1.6893 -1.6278 -1.6278 -1.5357 -1.5357 -1.4994 -1.4994 -1.4423 -1.4423 -1.3553 -1.3553 -1.2848 -1.2848 -1.1814 -1.1814 -1.0952 -1.0952 -0.7641 -0.7641 -0.7209 -0.7209 -0.6178 -0.6178 -0.5894 -0.5894 -0.5140 -0.5140 -0.5036 -0.5036 -0.3803 -0.3803 -0.3365 -0.3365 -0.2922 -0.2922 -0.2658 -0.2658 -0.2058 -0.2058 -0.1734 -0.1734 0.1950 0.1950 0.2478 0.2478 0.2601 0.2601 0.3121 0.3121 0.3317 0.3317 0.4800 0.4800 0.8722 0.8722 0.9294 0.9294 0.9371 0.9371 0.9701 0.9701 0.9975 0.9975 1.0246 1.0246 1.0333 1.0333 1.1246 1.1246 1.1543 1.1543 1.2134 1.2134 1.2180 1.2180 1.2363 1.2363 1.3373 1.3373 1.3558 1.3558 1.3724 1.3724 1.4191 1.4191 1.4549 1.4549 1.4887 1.4887 3.0021 3.0021 3.0349 3.0349 3.1330 3.1330 3.1595 3.1595 3.3770 3.3770 3.3944 3.3944 6.3076 6.3076 6.3096 6.3096 6.3275 6.3275 6.3371 6.3371 6.3732 6.3732 6.3756 6.3756 8.6732 8.6732 8.6779 8.6779 8.6869 8.6869 8.7842 8.7842 10.8416 10.8416 10.8583 10.8583 10.8999 10.8999 10.9061 10.9061 10.9838 10.9838 11.0227 11.0227 11.2951 11.2951 11.3364 11.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 36930 PWs) bands (ev): -53.8932 -53.8932 -53.8932 -53.8932 -30.5893 -30.5893 -30.5893 -30.5893 -29.9450 -29.9450 -29.9450 -29.9450 -29.9383 -29.9383 -29.9383 -29.9383 -18.3164 -18.3164 -18.2966 -18.2966 -18.0223 -18.0223 -18.0125 -18.0125 -18.0125 -18.0125 -18.0057 -18.0057 -17.8102 -17.8102 -17.7883 -17.7883 -17.7626 -17.7626 -17.7613 -17.7613 -17.7390 -17.7390 -17.7230 -17.7230 -15.2331 -15.2331 -15.2238 -15.2238 -14.1641 -14.1641 -14.1604 -14.1604 -13.7923 -13.7923 -13.7857 -13.7857 -13.7644 -13.7644 -13.7578 -13.7578 -3.1519 -3.1519 -3.1302 -3.1302 -2.8750 -2.8750 -2.8247 -2.8247 -2.7658 -2.7658 -2.6730 -2.6730 -2.0626 -2.0626 -2.0403 -2.0403 -1.9130 -1.9130 -1.9116 -1.9116 -1.7091 -1.7091 -1.6729 -1.6729 -1.6115 -1.6115 -1.5531 -1.5531 -1.3695 -1.3695 -1.2804 -1.2804 -1.2421 -1.2421 -1.1804 -1.1804 -0.7785 -0.7785 -0.7251 -0.7251 -0.6966 -0.6966 -0.6652 -0.6652 -0.5991 -0.5991 -0.4516 -0.4516 -0.1801 -0.1801 -0.1332 -0.1332 -0.0875 -0.0875 0.0002 0.0002 0.0469 0.0469 0.1098 0.1098 0.2486 0.2486 0.3024 0.3024 0.3362 0.3362 0.4016 0.4016 0.4146 0.4146 0.5528 0.5528 0.8007 0.8007 0.8857 0.8857 0.8860 0.8860 0.9236 0.9236 0.9569 0.9569 0.9993 0.9993 1.0004 1.0004 1.0063 1.0063 1.2020 1.2020 1.2830 1.2830 1.3063 1.3063 1.3521 1.3521 1.3863 1.3863 1.3902 1.3902 1.4268 1.4268 1.4588 1.4588 1.5058 1.5058 1.5284 1.5284 3.0634 3.0634 3.1806 3.1806 3.3819 3.3819 3.4083 3.4083 3.4162 3.4162 3.5015 3.5015 6.3062 6.3062 6.3129 6.3129 6.3288 6.3288 6.3295 6.3295 6.3588 6.3588 6.3598 6.3598 8.7037 8.7037 8.7122 8.7122 8.7163 8.7163 8.7358 8.7358 10.2122 10.2122 10.3245 10.3245 10.5479 10.5479 10.7514 10.7514 10.7573 10.7574 10.7718 10.7718 10.9116 10.9116 11.1872 11.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3355 ( 36950 PWs) bands (ev): -53.8932 -53.8932 -53.8932 -53.8932 -30.5893 -30.5893 -30.5893 -30.5893 -29.9450 -29.9450 -29.9450 -29.9450 -29.9383 -29.9383 -29.9383 -29.9383 -18.3074 -18.3074 -18.2887 -18.2887 -18.0215 -18.0215 -18.0210 -18.0210 -18.0191 -18.0191 -18.0030 -18.0030 -17.8037 -17.8037 -17.7858 -17.7858 -17.7721 -17.7721 -17.7697 -17.7697 -17.7365 -17.7365 -17.7204 -17.7204 -15.2242 -15.2242 -15.2148 -15.2148 -14.1772 -14.1772 -14.1735 -14.1735 -13.7951 -13.7951 -13.7877 -13.7877 -13.7693 -13.7693 -13.7620 -13.7620 -3.0990 -3.0990 -3.0788 -3.0788 -2.8738 -2.8738 -2.8035 -2.8035 -2.7530 -2.7530 -2.6637 -2.6637 -1.9570 -1.9570 -1.9352 -1.9352 -1.8687 -1.8687 -1.8230 -1.8230 -1.7128 -1.7128 -1.6520 -1.6520 -1.5792 -1.5792 -1.5231 -1.5231 -1.3449 -1.3449 -1.3220 -1.3220 -1.2090 -1.2090 -1.1852 -1.1852 -0.7247 -0.7247 -0.6844 -0.6844 -0.6528 -0.6528 -0.5418 -0.5418 -0.5218 -0.5218 -0.4764 -0.4764 -0.2795 -0.2795 -0.2032 -0.2032 -0.1573 -0.1573 -0.1109 -0.1109 -0.0723 -0.0723 0.0426 0.0426 0.1437 0.1437 0.1846 0.1846 0.2675 0.2675 0.3466 0.3466 0.4508 0.4508 0.4772 0.4772 0.8909 0.8909 0.9079 0.9079 0.9243 0.9243 0.9341 0.9341 0.9586 0.9586 0.9725 0.9725 1.0012 1.0012 1.0248 1.0248 1.1505 1.1505 1.2203 1.2203 1.2775 1.2775 1.3042 1.3042 1.3476 1.3476 1.3954 1.3954 1.4194 1.4194 1.4469 1.4469 1.4755 1.4755 1.5081 1.5081 3.0516 3.0516 3.1669 3.1669 3.2090 3.2090 3.2245 3.2245 3.3781 3.3781 3.4962 3.4962 6.3177 6.3177 6.3186 6.3186 6.3302 6.3302 6.3338 6.3338 6.3610 6.3610 6.3635 6.3635 8.6854 8.6854 8.7046 8.7046 8.7284 8.7284 8.7604 8.7604 10.4391 10.4391 10.6390 10.6390 10.6947 10.6947 10.8579 10.8579 10.8982 10.8982 11.0943 11.0943 11.1826 11.1826 11.2009 11.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6711 ( 36994 PWs) bands (ev): -53.8932 -53.8932 -53.8932 -53.8932 -30.5893 -30.5893 -30.5893 -30.5893 -29.9450 -29.9450 -29.9450 -29.9450 -29.9383 -29.9383 -29.9383 -29.9383 -18.2981 -18.2981 -18.2806 -18.2806 -18.0289 -18.0289 -18.0289 -18.0289 -18.0165 -18.0165 -17.9999 -17.9999 -17.7996 -17.7996 -17.7926 -17.7926 -17.7811 -17.7811 -17.7705 -17.7705 -17.7333 -17.7333 -17.7174 -17.7174 -15.2152 -15.2152 -15.2057 -15.2057 -14.1906 -14.1906 -14.1868 -14.1868 -13.7978 -13.7978 -13.7898 -13.7898 -13.7741 -13.7741 -13.7662 -13.7662 -3.0438 -3.0438 -3.0309 -3.0309 -2.8645 -2.8645 -2.7737 -2.7737 -2.7512 -2.7512 -2.6599 -2.6599 -1.9063 -1.9063 -1.8927 -1.8927 -1.7973 -1.7973 -1.7158 -1.7158 -1.5856 -1.5856 -1.5580 -1.5580 -1.4967 -1.4967 -1.4600 -1.4600 -1.3927 -1.3927 -1.3354 -1.3354 -1.2421 -1.2421 -1.1675 -1.1675 -0.7359 -0.7359 -0.7017 -0.7017 -0.6397 -0.6397 -0.5796 -0.5796 -0.5059 -0.5059 -0.4370 -0.4370 -0.2913 -0.2913 -0.2171 -0.2171 -0.1944 -0.1944 -0.1459 -0.1459 -0.1051 -0.1051 0.0065 0.0065 0.0694 0.0694 0.1602 0.1602 0.2003 0.2003 0.2329 0.2329 0.2659 0.2659 0.3895 0.3895 0.8306 0.8306 0.8404 0.8404 0.9245 0.9245 0.9407 0.9407 0.9621 0.9621 0.9882 0.9882 1.1005 1.1005 1.1091 1.1091 1.1734 1.1734 1.1913 1.1913 1.2349 1.2349 1.2480 1.2480 1.3017 1.3017 1.3937 1.3937 1.4139 1.4139 1.4279 1.4279 1.4494 1.4494 1.4882 1.4882 3.0026 3.0026 3.0243 3.0243 3.0509 3.0509 3.1652 3.1652 3.3714 3.3714 3.4911 3.4911 6.3122 6.3122 6.3130 6.3130 6.3360 6.3360 6.3409 6.3409 6.3745 6.3745 6.3764 6.3764 8.6807 8.6807 8.6965 8.6965 8.7339 8.7339 8.7834 8.7834 10.8767 10.8767 10.8776 10.8776 10.8880 10.8880 10.9700 10.9700 11.2035 11.2035 11.2399 11.2399 11.2916 11.2917 11.3998 11.4009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4071 ev ! total energy = -1152.19643524 Ry Harris-Foulkes estimate = -1152.19643524 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -718.55710407 Ry hartree contribution = 442.78254870 Ry xc contribution = -201.01248014 Ry ewald contribution = -675.40939973 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Cs3TiF7.save init_run : 13.30s CPU 9.46s WALL ( 1 calls) electrons : 656.62s CPU 492.47s WALL ( 1 calls) Called by init_run: wfcinit : 10.86s CPU 7.66s WALL ( 1 calls) potinit : 0.40s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 518.76s CPU 416.67s WALL ( 15 calls) sum_band : 117.61s CPU 60.50s WALL ( 15 calls) v_of_rho : 0.45s CPU 0.24s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.43s CPU 0.22s WALL ( 16 calls) newd : 20.25s CPU 15.34s WALL ( 16 calls) mix_rho : 0.58s CPU 0.30s WALL ( 15 calls) Called by c_bands: init_us_2 : 4.07s CPU 2.16s WALL ( 279 calls) cegterg : 451.77s CPU 381.68s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.23s CPU 0.68s WALL ( 135 calls) addusdens : 1.62s CPU 1.06s WALL ( 15 calls) Called by *egterg: h_psi : 275.38s CPU 203.75s WALL ( 749 calls) s_psi : 28.21s CPU 28.25s WALL ( 749 calls) g_psi : 0.94s CPU 0.97s WALL ( 605 calls) cdiaghg : 64.09s CPU 65.17s WALL ( 740 calls) cegterg:over : 29.22s CPU 29.25s WALL ( 605 calls) cegterg:upda : 30.58s CPU 31.50s WALL ( 605 calls) cegterg:last : 11.50s CPU 11.52s WALL ( 143 calls) cdiaghg:chol : 4.35s CPU 4.40s WALL ( 740 calls) cdiaghg:inve : 3.28s CPU 3.35s WALL ( 740 calls) cdiaghg:para : 6.18s CPU 6.28s WALL ( 1480 calls) Called by h_psi: h_psi:vloc : 199.64s CPU 127.91s WALL ( 749 calls) h_psi:vnl : 73.82s CPU 74.06s WALL ( 749 calls) add_vuspsi : 38.57s CPU 38.68s WALL ( 749 calls) General routines calbec : 73.56s CPU 54.84s WALL ( 884 calls) fft : 1.12s CPU 0.59s WALL ( 300 calls) fftw : 257.32s CPU 153.49s WALL ( 364376 calls) Parallel routines fft_scatter : 71.73s CPU 55.69s WALL ( 364676 calls) PWSCF : 11m20.11s CPU 8m40.54s WALL This run was terminated on: 19:46:25 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=