Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:49 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 76 21 7282 7128 1025 Max 79 77 23 7287 7155 1029 Sum 5623 5527 1527 524383 514133 74031 bravais-lattice index = 14 lattice parameter (alat) = 16.5008 a.u. unit-cell volume = 5323.0957 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 16.500795 celldm(2)= 1.000000 celldm(3)= 1.481016 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.600000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.600000 0.800000 0.000000 ) a(3) = ( 0.000000 0.000000 1.481016 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.750000 -0.000000 ) b(2) = ( 0.000000 1.250000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.675212 ) 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) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2250708), wk = 0.0416667 k( 3) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.3125000 0.2250708), wk = 0.0833333 k( 5) = ( 0.0000000 -0.6250000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.6250000 0.2250708), wk = 0.0416667 k( 7) = ( 0.2500000 0.1875000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.1875000 0.2250708), wk = 0.0833333 k( 9) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.5000000 0.2250708), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4375000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4375000 0.2250708), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1250000 0.2250708), wk = 0.0833333 k( 15) = ( -0.5000000 -0.3750000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.3750000 0.2250708), wk = 0.0416667 k( 17) = ( -0.5000000 -0.0625000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 -0.0625000 0.2250708), wk = 0.0833333 k( 19) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -1.0000000 0.2250708), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 524383 G-vectors FFT dimensions: ( 96, 96, 144) Smooth grid: 514133 G-vectors FFT dimensions: ( 96, 96, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.28 Mb ( 1852, 116) NL pseudopotentials 3.50 Mb ( 926, 248) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 7284) G-vector shells 0.03 Mb ( 3681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.11 Mb ( 1852, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) 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 Check: negative starting charge= -0.003152 starting charge 95.55224, renormalised to 96.00000 negative rho (up, down): 3.167E-03 0.000E+00 Starting wfc are 64 randomized atomic wfcs + 52 random wfc total cpu time spent up to now is 9.9 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 negative rho (up, down): 2.291E-03 0.000E+00 total cpu time spent up to now is 70.3 secs total energy = -714.19451969 Ry Harris-Foulkes estimate = -722.63717165 Ry estimated scf accuracy < 10.25554579 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 negative rho (up, down): 1.183E-03 0.000E+00 total cpu time spent up to now is 127.5 secs total energy = -705.98891134 Ry Harris-Foulkes estimate = -751.98230292 Ry estimated scf accuracy < 216.01580996 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 negative rho (up, down): 4.292E-04 0.000E+00 total cpu time spent up to now is 171.5 secs total energy = -720.50789146 Ry Harris-Foulkes estimate = -721.67840310 Ry estimated scf accuracy < 3.31657237 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 5.5 negative rho (up, down): 5.552E-04 0.000E+00 total cpu time spent up to now is 197.9 secs total energy = -720.82905650 Ry Harris-Foulkes estimate = -721.15021483 Ry estimated scf accuracy < 1.59603300 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 4.9 negative rho (up, down): 8.035E-04 0.000E+00 total cpu time spent up to now is 225.7 secs total energy = -721.02760354 Ry Harris-Foulkes estimate = -721.11326132 Ry estimated scf accuracy < 0.60267287 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 3.2 negative rho (up, down): 1.576E-03 0.000E+00 total cpu time spent up to now is 250.4 secs total energy = -721.00758046 Ry Harris-Foulkes estimate = -721.06848975 Ry estimated scf accuracy < 0.23240424 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 5.5 negative rho (up, down): 1.745E-03 0.000E+00 total cpu time spent up to now is 279.9 secs total energy = -721.04034679 Ry Harris-Foulkes estimate = -721.05728901 Ry estimated scf accuracy < 0.07398292 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-05, avg # of iterations = 6.5 negative rho (up, down): 1.959E-03 0.000E+00 total cpu time spent up to now is 314.8 secs total energy = -721.04816097 Ry Harris-Foulkes estimate = -721.07383533 Ry estimated scf accuracy < 0.31560786 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-05, avg # of iterations = 1.1 negative rho (up, down): 1.967E-03 0.000E+00 total cpu time spent up to now is 336.7 secs total energy = -721.05493055 Ry Harris-Foulkes estimate = -721.05694320 Ry estimated scf accuracy < 0.03120541 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 6.2 negative rho (up, down): 1.936E-03 0.000E+00 total cpu time spent up to now is 366.2 secs total energy = -721.05446586 Ry Harris-Foulkes estimate = -721.06180638 Ry estimated scf accuracy < 0.04761556 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 1.2 negative rho (up, down): 1.875E-03 0.000E+00 total cpu time spent up to now is 388.4 secs total energy = -721.05582234 Ry Harris-Foulkes estimate = -721.06332726 Ry estimated scf accuracy < 0.09795429 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 1.0 negative rho (up, down): 1.856E-03 0.000E+00 total cpu time spent up to now is 410.1 secs total energy = -721.05959517 Ry Harris-Foulkes estimate = -721.05991540 Ry estimated scf accuracy < 0.00393806 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 7.8 negative rho (up, down): 1.871E-03 0.000E+00 total cpu time spent up to now is 442.1 secs total energy = -721.06025076 Ry Harris-Foulkes estimate = -721.06058660 Ry estimated scf accuracy < 0.00191499 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 4.2 negative rho (up, down): 1.873E-03 0.000E+00 total cpu time spent up to now is 467.0 secs total energy = -721.06019091 Ry Harris-Foulkes estimate = -721.06033795 Ry estimated scf accuracy < 0.00085354 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-07, avg # of iterations = 5.2 negative rho (up, down): 1.871E-03 0.000E+00 total cpu time spent up to now is 494.1 secs total energy = -721.06031147 Ry Harris-Foulkes estimate = -721.06031256 Ry estimated scf accuracy < 0.00011043 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 5.2 negative rho (up, down): 1.869E-03 0.000E+00 total cpu time spent up to now is 528.8 secs total energy = -721.06032914 Ry Harris-Foulkes estimate = -721.06035521 Ry estimated scf accuracy < 0.00017555 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.1 negative rho (up, down): 1.867E-03 0.000E+00 total cpu time spent up to now is 550.7 secs total energy = -721.06032227 Ry Harris-Foulkes estimate = -721.06033448 Ry estimated scf accuracy < 0.00003800 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 5.3 negative rho (up, down): 1.865E-03 0.000E+00 total cpu time spent up to now is 583.9 secs total energy = -721.06034355 Ry Harris-Foulkes estimate = -721.06034438 Ry estimated scf accuracy < 0.00007085 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 1.0 negative rho (up, down): 1.865E-03 0.000E+00 total cpu time spent up to now is 605.8 secs total energy = -721.06034402 Ry Harris-Foulkes estimate = -721.06034399 Ry estimated scf accuracy < 0.00006644 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 1.0 negative rho (up, down): 1.865E-03 0.000E+00 total cpu time spent up to now is 628.2 secs total energy = -721.06034340 Ry Harris-Foulkes estimate = -721.06034412 Ry estimated scf accuracy < 0.00007131 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 1.0 negative rho (up, down): 1.865E-03 0.000E+00 total cpu time spent up to now is 650.3 secs total energy = -721.06033650 Ry Harris-Foulkes estimate = -721.06034350 Ry estimated scf accuracy < 0.00006546 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 1.0 negative rho (up, down): 1.865E-03 0.000E+00 total cpu time spent up to now is 671.9 secs total energy = -721.06033536 Ry Harris-Foulkes estimate = -721.06033759 Ry estimated scf accuracy < 0.00002538 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 2.8 negative rho (up, down): 1.865E-03 0.000E+00 total cpu time spent up to now is 695.9 secs total energy = -721.06033373 Ry Harris-Foulkes estimate = -721.06033629 Ry estimated scf accuracy < 0.00001671 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 5.2 negative rho (up, down): 1.866E-03 0.000E+00 total cpu time spent up to now is 727.2 secs total energy = -721.06033705 Ry Harris-Foulkes estimate = -721.06033934 Ry estimated scf accuracy < 0.00001124 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.0 negative rho (up, down): 1.866E-03 0.000E+00 total cpu time spent up to now is 749.2 secs total energy = -721.06033602 Ry Harris-Foulkes estimate = -721.06033735 Ry estimated scf accuracy < 0.00000471 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 5.0 negative rho (up, down): 1.866E-03 0.000E+00 total cpu time spent up to now is 783.5 secs total energy = -721.06033839 Ry Harris-Foulkes estimate = -721.06033854 Ry estimated scf accuracy < 0.00000536 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 1.0 negative rho (up, down): 1.865E-03 0.000E+00 total cpu time spent up to now is 806.3 secs total energy = -721.06033755 Ry Harris-Foulkes estimate = -721.06033842 Ry estimated scf accuracy < 0.00000538 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 1.1 negative rho (up, down): 1.866E-03 0.000E+00 total cpu time spent up to now is 828.1 secs total energy = -721.06033763 Ry Harris-Foulkes estimate = -721.06033771 Ry estimated scf accuracy < 0.00000192 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.9 negative rho (up, down): 1.866E-03 0.000E+00 total cpu time spent up to now is 853.3 secs total energy = -721.06033771 Ry Harris-Foulkes estimate = -721.06033773 Ry estimated scf accuracy < 0.00000110 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 5.8 negative rho (up, down): 1.866E-03 0.000E+00 total cpu time spent up to now is 882.2 secs total energy = -721.06033785 Ry Harris-Foulkes estimate = -721.06033787 Ry estimated scf accuracy < 0.00000012 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 5.7 negative rho (up, down): 1.866E-03 0.000E+00 total cpu time spent up to now is 915.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 64267 PWs) bands (ev): -61.4251 -61.4251 -61.4219 -61.4219 -59.8438 -59.8438 -59.8434 -59.8434 -38.1742 -38.1742 -38.1362 -38.1362 -37.6217 -37.6217 -37.5692 -37.5692 -37.3474 -37.3474 -37.2980 -37.2980 -36.6754 -36.6754 -36.6473 -36.6473 -36.1160 -36.1160 -36.0946 -36.0946 -35.9283 -35.9283 -35.8953 -35.8953 -23.8103 -23.8103 -20.5460 -20.5460 -20.3827 -20.3827 -20.1651 -20.1651 -20.0668 -20.0668 -19.9365 -19.9365 -17.8595 -17.8595 -17.8522 -17.8522 -10.6715 -10.6715 -10.2684 -10.2684 -9.5206 -9.5206 -7.1747 -7.1747 -6.9150 -6.9150 -6.9066 -6.9066 -6.8562 -6.8562 -6.8241 -6.8241 -6.5910 -6.5910 -6.3234 -6.3234 -6.2873 -6.2873 -6.1620 -6.1620 -5.9976 -5.9976 -5.9794 -5.9794 -5.5767 -5.5767 -5.4439 -5.4439 -5.3768 -5.3768 -5.0421 -5.0421 -3.8982 -3.8982 -3.8600 -3.8600 -3.3212 -3.3212 -3.2937 -3.2937 -3.2427 -3.2427 -3.0450 -3.0450 -3.0254 -3.0254 -2.5987 -2.5987 -2.5641 -2.5641 -2.2458 -2.2458 -1.9360 -1.9360 -1.6602 -1.6602 -1.6176 -1.6176 -1.3107 -1.3107 -1.2030 -1.2030 -0.7313 -0.7313 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 0.7653 0.7653 0.4354 0.4354 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 0.2251 ( 64320 PWs) bands (ev): -61.4251 -61.4251 -61.4219 -61.4219 -59.8438 -59.8438 -59.8434 -59.8434 -38.1742 -38.1742 -38.1362 -38.1362 -37.6217 -37.6217 -37.5692 -37.5692 -37.3474 -37.3474 -37.2980 -37.2980 -36.6754 -36.6754 -36.6473 -36.6473 -36.1160 -36.1160 -36.0946 -36.0946 -35.9283 -35.9283 -35.8953 -35.8953 -23.8103 -23.8103 -20.5460 -20.5460 -20.3827 -20.3827 -20.1651 -20.1651 -20.0668 -20.0668 -19.9365 -19.9365 -17.8595 -17.8595 -17.8522 -17.8522 -10.6715 -10.6715 -10.2684 -10.2684 -9.5206 -9.5206 -7.1747 -7.1747 -6.9150 -6.9150 -6.9066 -6.9066 -6.8562 -6.8562 -6.8241 -6.8241 -6.5910 -6.5910 -6.3234 -6.3234 -6.2873 -6.2873 -6.1620 -6.1620 -5.9976 -5.9976 -5.9794 -5.9794 -5.5767 -5.5767 -5.4439 -5.4439 -5.3768 -5.3768 -5.0421 -5.0421 -3.8982 -3.8982 -3.8600 -3.8600 -3.3212 -3.3212 -3.2937 -3.2937 -3.2427 -3.2427 -3.0450 -3.0450 -3.0254 -3.0254 -2.5987 -2.5987 -2.5640 -2.5640 -2.2458 -2.2458 -1.9360 -1.9360 -1.6602 -1.6602 -1.6176 -1.6176 -1.3106 -1.3106 -1.2030 -1.2030 -0.7313 -0.7313 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 0.7654 0.7654 0.4354 0.4354 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 0.3125-0.0000 ( 64296 PWs) bands (ev): -61.4249 -61.4249 -61.4221 -61.4221 -59.8438 -59.8438 -59.8434 -59.8434 -38.1720 -38.1688 -38.1410 -38.1378 -37.6196 -37.6153 -37.5761 -37.5715 -37.3473 -37.3473 -37.2988 -37.2986 -36.6755 -36.6755 -36.6470 -36.6470 -36.1162 -36.1160 -36.0946 -36.0946 -35.9281 -35.9279 -35.8954 -35.8954 -23.8026 -23.8024 -20.5382 -20.5372 -20.3843 -20.3842 -20.2105 -20.2083 -20.0493 -20.0476 -19.9363 -19.9362 -17.8610 -17.8609 -17.8504 -17.8503 -10.5782 -10.5760 -10.2670 -10.2669 -9.5442 -9.5434 -7.1888 -7.1882 -7.0191 -7.0165 -6.8938 -6.8903 -6.8428 -6.8405 -6.8049 -6.8042 -6.5636 -6.5635 -6.4723 -6.4700 -6.2827 -6.2803 -6.2053 -6.2033 -5.8871 -5.8786 -5.8487 -5.8393 -5.6191 -5.6136 -5.4551 -5.4521 -5.3717 -5.3701 -5.1184 -5.1163 -3.8917 -3.8916 -3.8621 -3.8616 -3.3454 -3.3398 -3.3029 -3.3011 -3.2350 -3.2222 -3.0770 -3.0686 -2.9166 -2.9117 -2.7150 -2.7075 -2.6307 -2.6288 -2.2121 -2.1974 -1.9197 -1.9191 -1.7513 -1.7421 -1.6536 -1.6404 -1.2971 -1.2965 -1.1620 -1.1512 -0.8339 -0.8330 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 0.9718 0.9486 0.0003 0.0002 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 0.3125 0.2251 ( 64358 PWs) bands (ev): 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9718 0.9486 0.0003 0.0002 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 = 0.0000-0.6250 0.0000 ( 64320 PWs) bands (ev): -61.4246 -61.4246 -61.4224 -61.4224 -59.8438 -59.8438 -59.8434 -59.8434 -38.1657 -38.1657 -38.1435 -38.1435 -37.6124 -37.6124 -37.5793 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 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 = 0.0000-0.6250 0.2251 ( 64322 PWs) bands (ev): -61.4246 -61.4246 -61.4224 -61.4224 -59.8438 -59.8438 -59.8434 -59.8434 -38.1657 -38.1657 -38.1435 -38.1435 -37.6124 -37.6124 -37.5793 -37.5793 -37.3472 -37.3472 -37.2994 -37.2994 -36.6756 -36.6756 -36.6467 -36.6467 -36.1161 -36.1161 -36.0946 -36.0946 -35.9277 -35.9277 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9718 0.9486 0.0003 0.0002 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 = 0.2500 0.5000-0.0000 ( 64319 PWs) bands (ev): -61.4246 -61.4246 -61.4224 -61.4224 -59.8438 -59.8438 -59.8434 -59.8434 -38.1657 -38.1657 -38.1435 -38.1435 -37.6124 -37.6124 -37.5793 -37.5793 -37.3472 -37.3472 -37.2994 -37.2994 -36.6756 -36.6756 -36.6468 -36.6467 -36.1162 -36.1161 -36.0946 -36.0946 -35.9277 -35.9277 -35.8954 -35.8954 -23.7946 -23.7946 -20.5280 -20.5278 -20.3861 -20.3859 -20.2476 -20.2476 -20.0377 -20.0375 -19.9361 -19.9359 -17.8620 -17.8619 -17.8490 -17.8489 -10.4725 -10.4725 -10.2655 -10.2655 -9.5758 -9.5757 -7.1919 -7.1917 -7.1196 -7.1192 -6.8544 -6.8528 -6.8247 -6.8239 -6.8163 -6.8145 -6.5407 -6.5405 -6.5361 -6.5342 -6.3505 -6.3496 -6.2111 -6.2108 -5.7546 -5.7509 -5.7191 -5.7179 -5.6787 -5.6752 -5.4882 -5.4873 -5.3654 -5.3645 -5.2065 -5.2064 -3.8919 -3.8918 -3.8575 -3.8569 -3.3500 -3.3418 -3.3351 -3.3258 -3.2156 -3.2002 -3.1040 -3.0865 -2.8254 -2.8191 -2.8012 -2.8004 -2.6750 -2.6683 -2.1280 -2.1276 -1.9036 -1.9032 -1.8598 -1.8597 -1.6752 -1.6748 -1.2822 -1.2821 -1.0745 -1.0739 -0.9773 -0.9765 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 0.9960 0.9857 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 = 0.2500 0.5000 0.2251 ( 64326 PWs) bands (ev): -61.4246 -61.4246 -61.4224 -61.4224 -59.8438 -59.8438 -59.8434 -59.8434 -38.1657 -38.1657 -38.1435 -38.1435 -37.6124 -37.6124 -37.5793 -37.5793 -37.3472 -37.3472 -37.2994 -37.2994 -36.6756 -36.6756 -36.6468 -36.6467 -36.1162 -36.1161 -36.0946 -36.0946 -35.9277 -35.9277 -35.8954 -35.8954 -23.7946 -23.7946 -20.5280 -20.5278 -20.3861 -20.3859 -20.2476 -20.2476 -20.0377 -20.0375 -19.9361 -19.9359 -17.8620 -17.8619 -17.8490 -17.8489 -10.4725 -10.4725 -10.2655 -10.2655 -9.5758 -9.5757 -7.1919 -7.1917 -7.1196 -7.1192 -6.8544 -6.8528 -6.8247 -6.8239 -6.8163 -6.8145 -6.5407 -6.5405 -6.5361 -6.5342 -6.3505 -6.3496 -6.2111 -6.2108 -5.7546 -5.7509 -5.7191 -5.7179 -5.6787 -5.6752 -5.4882 -5.4873 -5.3654 -5.3645 -5.2065 -5.2064 -3.8919 -3.8918 -3.8575 -3.8569 -3.3500 -3.3418 -3.3351 -3.3258 -3.2156 -3.2002 -3.1040 -3.0865 -2.8254 -2.8191 -2.8012 -2.8004 -2.6750 -2.6683 -2.1280 -2.1276 -1.9036 -1.9032 -1.8598 -1.8597 -1.6752 -1.6748 -1.2822 -1.2820 -1.0745 -1.0739 -0.9773 -0.9765 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 0.9960 0.9857 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 = 0.2500-0.4375 0.0000 ( 64323 PWs) bands (ev): -61.4249 -61.4249 -61.4221 -61.4221 -59.8438 -59.8438 -59.8434 -59.8434 -38.1720 -38.1688 -38.1410 -38.1378 -37.6196 -37.6153 -37.5761 -37.5716 -37.3473 -37.3472 -37.2988 -37.2986 -36.6755 -36.6755 -36.6470 -36.6470 -36.1162 -36.1160 -36.0946 -36.0946 -35.9280 -35.9279 -35.8954 -35.8954 -23.8025 -23.8023 -20.5334 -20.5326 -20.3895 -20.3893 -20.2114 -20.2092 -20.0514 -20.0495 -19.9334 -19.9333 -17.8681 -17.8680 -17.8426 -17.8426 -10.5789 -10.5767 -10.2692 -10.2692 -9.5421 -9.5412 -7.2009 -7.2003 -7.0218 -7.0189 -6.8860 -6.8834 -6.8232 -6.8217 -6.7506 -6.7503 -6.5622 -6.5607 -6.4731 -6.4710 -6.3296 -6.3268 -6.2329 -6.2312 -5.8933 -5.8816 -5.8636 -5.8523 -5.6128 -5.6078 -5.4434 -5.4406 -5.3834 -5.3829 -5.1249 -5.1226 -3.8832 -3.8827 -3.8534 -3.8526 -3.3422 -3.3371 -3.2953 -3.2905 -3.2369 -3.2324 -3.1508 -3.1430 -2.8487 -2.8423 -2.7282 -2.7164 -2.5957 -2.5943 -2.2058 -2.1912 -1.8995 -1.8989 -1.7486 -1.7396 -1.6608 -1.6481 -1.2884 -1.2875 -1.1703 -1.1597 -0.8274 -0.8264 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 0.9999 0.9998 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 = 0.2500-0.4375 0.2251 ( 64292 PWs) bands (ev): -61.4249 -61.4249 -61.4221 -61.4221 -59.8438 -59.8438 -59.8434 -59.8434 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 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 = 0.2500-0.1250-0.0000 ( 64272 PWs) bands (ev): -61.4251 -61.4251 -61.4219 -61.4219 -59.8438 -59.8438 -59.8434 -59.8434 -38.1742 -38.1742 -38.1362 -38.1362 -37.6217 -37.6217 -37.5692 -37.5692 -37.3474 -37.3474 -37.2980 -37.2980 -36.6754 -36.6754 -36.6473 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0625 0.2251 ( 64292 PWs) bands (ev): -61.4249 -61.4249 -61.4221 -61.4221 -59.8438 -59.8438 -59.8434 -59.8434 -38.1720 -38.1688 -38.1410 -38.1378 -37.6196 -37.6153 -37.5761 -37.5715 -37.3473 -37.3472 -37.2988 -37.2986 -36.6755 -36.6755 -36.6470 -36.6470 -36.1162 -36.1160 -36.0946 -36.0946 -35.9280 -35.9279 -35.8954 -35.8954 -23.8025 -23.8023 -20.5334 -20.5326 -20.3895 -20.3893 -20.2114 -20.2092 -20.0514 -20.0495 -19.9334 -19.9333 -17.8681 -17.8680 -17.8426 -17.8426 -10.5789 -10.5767 -10.2692 -10.2692 -9.5421 -9.5412 -7.2008 -7.2003 -7.0218 -7.0189 -6.8860 -6.8834 -6.8232 -6.8217 -6.7506 -6.7503 -6.5622 -6.5607 -6.4731 -6.4710 -6.3296 -6.3268 -6.2329 -6.2311 -5.8933 -5.8816 -5.8636 -5.8523 -5.6128 -5.6078 -5.4434 -5.4406 -5.3834 -5.3829 -5.1249 -5.1226 -3.8832 -3.8827 -3.8534 -3.8526 -3.3422 -3.3371 -3.2953 -3.2905 -3.2369 -3.2324 -3.1508 -3.1430 -2.8487 -2.8423 -2.7282 -2.7164 -2.5957 -2.5942 -2.2058 -2.1912 -1.8995 -1.8989 -1.7486 -1.7396 -1.6608 -1.6481 -1.2883 -1.2875 -1.1703 -1.1597 -0.8274 -0.8264 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 0.9999 0.9998 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 =-0.5000-1.0000 0.0000 ( 64168 PWs) bands (ev): -61.4251 -61.4251 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0000 0.2251 ( 64206 PWs) bands (ev): -61.4251 -61.4251 -61.4219 -61.4219 -59.8438 -59.8438 -59.8434 -59.8434 -38.1742 -38.1742 -38.1362 -38.1362 -37.6217 -37.6217 -37.5692 -37.5692 -37.3474 -37.3474 -37.2980 -37.2980 -36.6754 -36.6754 -36.6473 -36.6473 -36.1160 -36.1160 -36.0945 -36.0945 -35.9282 -35.9282 -35.8954 -35.8954 -23.8102 -23.8102 -20.5371 -20.5371 -20.3930 -20.3930 -20.1649 -20.1649 -20.0722 -20.0722 -19.9308 -19.9308 -17.8720 -17.8720 -17.8384 -17.8384 -10.6727 -10.6727 -10.2728 -10.2728 -9.5165 -9.5165 -7.2017 -7.2017 -6.9206 -6.9206 -6.9053 -6.9053 -6.8191 -6.8191 -6.6926 -6.6926 -6.5777 -6.5777 -6.3337 -6.3337 -6.3102 -6.3102 -6.3033 -6.3033 -6.0203 -6.0203 -5.9725 -5.9725 -5.5880 -5.5880 -5.4154 -5.4154 -5.4028 -5.4028 -5.0474 -5.0474 -3.8795 -3.8795 -3.8432 -3.8432 -3.2968 -3.2968 -3.2795 -3.2795 -3.2578 -3.2578 -3.2115 -3.2115 -2.8854 -2.8854 -2.5794 -2.5794 -2.5416 -2.5416 -2.2310 -2.2310 -1.8960 -1.8960 -1.6561 -1.6561 -1.6319 -1.6319 -1.2892 -1.2892 -1.2023 -1.2023 -0.7315 -0.7315 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 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 -3.0289 ev ! total energy = -721.06033788 Ry Harris-Foulkes estimate = -721.06033789 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2017.35934054 Ry hartree contribution = 1009.17544468 Ry xc contribution = -115.60304811 Ry ewald contribution = 402.72687582 Ry smearing contrib. (-TS) = -0.00026974 Ry convergence has been achieved in 31 iterations Writing output data file TiO2.save init_run : 15.21s CPU 9.06s WALL ( 1 calls) electrons : 1334.92s CPU 905.46s WALL ( 1 calls) Called by init_run: wfcinit : 13.90s CPU 8.21s WALL ( 1 calls) potinit : 0.39s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 1050.77s CPU 759.24s WALL ( 31 calls) sum_band : 273.14s CPU 140.27s WALL ( 31 calls) v_of_rho : 1.19s CPU 0.63s WALL ( 32 calls) v_h : 0.11s CPU 0.05s WALL ( 32 calls) v_xc : 1.08s CPU 0.58s WALL ( 32 calls) newd : 7.18s CPU 3.90s WALL ( 32 calls) mix_rho : 1.70s CPU 0.89s WALL ( 31 calls) Called by c_bands: init_us_2 : 6.42s CPU 3.34s WALL ( 1260 calls) cegterg : 987.42s CPU 725.96s WALL ( 620 calls) Called by sum_band: sum_band:bec : 2.28s CPU 1.16s WALL ( 620 calls) addusdens : 2.37s CPU 1.76s WALL ( 31 calls) Called by *egterg: h_psi : 734.68s CPU 482.86s WALL ( 3120 calls) s_psi : 23.43s CPU 23.21s WALL ( 3120 calls) g_psi : 1.47s CPU 1.57s WALL ( 2480 calls) cdiaghg : 78.08s CPU 78.31s WALL ( 3100 calls) cegterg:over : 44.60s CPU 44.53s WALL ( 2480 calls) cegterg:upda : 48.18s CPU 48.11s WALL ( 2480 calls) cegterg:last : 19.13s CPU 19.13s WALL ( 660 calls) cdiaghg:chol : 3.37s CPU 3.53s WALL ( 3100 calls) cdiaghg:inve : 2.30s CPU 2.45s WALL ( 3100 calls) cdiaghg:para : 5.10s CPU 5.13s WALL ( 6200 calls) Called by h_psi: h_psi:vloc : 668.20s CPU 419.65s WALL ( 3120 calls) h_psi:vnl : 60.34s CPU 58.73s WALL ( 3120 calls) add_vuspsi : 27.38s CPU 27.30s WALL ( 3120 calls) General routines calbec : 66.85s CPU 48.62s WALL ( 3740 calls) fft : 3.31s CPU 1.74s WALL ( 976 calls) ffts : 1.04s CPU 0.54s WALL ( 252 calls) fftw : 847.58s CPU 504.56s WALL ( 881320 calls) interpolate : 1.81s CPU 0.94s WALL ( 252 calls) Parallel routines fft_scatter : 378.44s CPU 259.33s WALL ( 882548 calls) PWSCF : 22m53.16s CPU 15m53.09s WALL This run was terminated on: 17:28:42 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=