Program PWSCF v.5.1.1 starts on 28Jul2015 at 2:59: 7 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 124 44 12 7322 1576 240 Max 125 45 14 7325 1613 243 Sum 3985 1417 421 234377 50777 7721 bravais-lattice index = 14 lattice parameter (alat) = 9.9985 a.u. unit-cell volume = 1003.4035 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.998540 celldm(2)= 1.000000 celldm(3)= 1.159138 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.159138 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.862710 ) PseudoPot. # 1 for O read from file: /home/autes/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: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3863794 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3863794 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3863794 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3863794 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2156775), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4313550), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2156775), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4313550), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2156775), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4313550), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2156775), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4313550), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2156775), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4313550), wk = 0.0600000 k( 16) = ( 0.0000000 0.2309401 -0.2156775), wk = 0.0600000 k( 17) = ( 0.0000000 0.4618802 -0.2156775), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0600000 Dense grid: 234377 G-vectors FFT dimensions: ( 80, 80, 90) Smooth grid: 50777 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 420, 86) NL pseudopotentials 0.60 Mb ( 210, 186) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.06 Mb ( 7324) G-vector shells 0.02 Mb ( 3218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 420, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.49 Mb ( 186, 2, 86) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.99555, renormalised to 72.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 82.5 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.0 secs total energy = -553.69574427 Ry Harris-Foulkes estimate = -555.61178789 Ry estimated scf accuracy < 4.35958368 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 18.6 secs total energy = -554.63827828 Ry Harris-Foulkes estimate = -554.78800353 Ry estimated scf accuracy < 0.47284194 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-04, avg # of iterations = 3.1 total cpu time spent up to now is 24.7 secs total energy = -554.67701234 Ry Harris-Foulkes estimate = -554.70723708 Ry estimated scf accuracy < 0.09125329 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 6.2 total cpu time spent up to now is 34.9 secs total energy = -554.70897258 Ry Harris-Foulkes estimate = -554.76131749 Ry estimated scf accuracy < 0.17182862 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.2 total cpu time spent up to now is 40.4 secs total energy = -554.68845900 Ry Harris-Foulkes estimate = -554.71737027 Ry estimated scf accuracy < 0.04896595 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-05, avg # of iterations = 4.6 total cpu time spent up to now is 50.6 secs total energy = -554.71066114 Ry Harris-Foulkes estimate = -554.76182827 Ry estimated scf accuracy < 0.20514610 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-05, avg # of iterations = 1.2 total cpu time spent up to now is 55.8 secs total energy = -554.70125941 Ry Harris-Foulkes estimate = -554.71868536 Ry estimated scf accuracy < 0.06708400 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-05, avg # of iterations = 4.1 total cpu time spent up to now is 63.8 secs total energy = -554.72578589 Ry Harris-Foulkes estimate = -554.73029416 Ry estimated scf accuracy < 0.01434197 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 1.1 total cpu time spent up to now is 68.9 secs total energy = -554.72587057 Ry Harris-Foulkes estimate = -554.72649426 Ry estimated scf accuracy < 0.00403090 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.60E-06, avg # of iterations = 4.6 total cpu time spent up to now is 77.5 secs total energy = -554.72738750 Ry Harris-Foulkes estimate = -554.72751650 Ry estimated scf accuracy < 0.00028276 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 2.2 total cpu time spent up to now is 83.2 secs total energy = -554.72740501 Ry Harris-Foulkes estimate = -554.72741079 Ry estimated scf accuracy < 0.00004669 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 90.5 secs total energy = -554.72742873 Ry Harris-Foulkes estimate = -554.72742797 Ry estimated scf accuracy < 0.00001030 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 95.6 secs total energy = -554.72743042 Ry Harris-Foulkes estimate = -554.72742889 Ry estimated scf accuracy < 0.00000913 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.5 total cpu time spent up to now is 101.3 secs total energy = -554.72742913 Ry Harris-Foulkes estimate = -554.72743163 Ry estimated scf accuracy < 0.00001960 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 106.4 secs total energy = -554.72742774 Ry Harris-Foulkes estimate = -554.72742940 Ry estimated scf accuracy < 0.00001207 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.5 total cpu time spent up to now is 111.7 secs total energy = -554.72742800 Ry Harris-Foulkes estimate = -554.72742813 Ry estimated scf accuracy < 0.00000568 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.89E-09, avg # of iterations = 1.0 total cpu time spent up to now is 116.8 secs total energy = -554.72742741 Ry Harris-Foulkes estimate = -554.72742808 Ry estimated scf accuracy < 0.00000456 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-09, avg # of iterations = 1.5 total cpu time spent up to now is 122.1 secs total energy = -554.72742675 Ry Harris-Foulkes estimate = -554.72742755 Ry estimated scf accuracy < 0.00000218 Ry iteration # 19 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 4.1 total cpu time spent up to now is 130.1 secs total energy = -554.72742759 Ry Harris-Foulkes estimate = -554.72742779 Ry estimated scf accuracy < 0.00000076 Ry iteration # 20 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.3 total cpu time spent up to now is 135.3 secs total energy = -554.72742750 Ry Harris-Foulkes estimate = -554.72742762 Ry estimated scf accuracy < 0.00000020 Ry iteration # 21 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 4.0 total cpu time spent up to now is 144.6 secs total energy = -554.72742759 Ry Harris-Foulkes estimate = -554.72742791 Ry estimated scf accuracy < 0.00000120 Ry iteration # 22 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 6.6 total cpu time spent up to now is 153.1 secs total energy = -554.72742771 Ry Harris-Foulkes estimate = -554.72742770 Ry estimated scf accuracy < 0.00000006 Ry iteration # 23 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-11, avg # of iterations = 2.9 total cpu time spent up to now is 159.0 secs total energy = -554.72742770 Ry Harris-Foulkes estimate = -554.72742771 Ry estimated scf accuracy < 0.00000007 Ry iteration # 24 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-11, avg # of iterations = 1.0 total cpu time spent up to now is 164.1 secs total energy = -554.72742770 Ry Harris-Foulkes estimate = -554.72742770 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 3.2 total cpu time spent up to now is 170.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -52.7297 -52.7297 -52.7122 -52.7122 -52.7121 -52.7121 -29.6430 -29.6430 -29.6224 -29.6224 -29.5191 -29.5191 -29.0464 -29.0464 -29.0427 -29.0427 -28.9623 -28.9623 -28.9220 -28.9220 -28.8368 -28.8368 -28.8132 -28.8132 -13.7418 -13.7418 -13.0883 -13.0883 -13.0814 -13.0814 -12.9991 -12.9991 -12.9929 -12.9929 -12.9773 -12.9773 -0.6027 -0.6027 -0.5936 -0.5936 -0.2389 -0.2389 -0.2386 -0.2386 -0.1705 -0.1705 -0.0931 -0.0931 -0.0742 -0.0742 -0.0736 -0.0736 0.0340 0.0340 0.8501 0.8501 0.8511 0.8511 0.9369 0.9369 1.6036 1.6036 1.6082 1.6082 1.6649 1.6649 2.0720 2.0720 2.0935 2.0935 2.0960 2.0960 6.1782 6.1782 6.6877 6.6877 6.7128 6.7128 7.1480 7.1480 7.1553 7.1553 7.2790 7.2790 7.8475 7.8475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2157 ( 6369 PWs) bands (ev): -52.7281 -52.7281 -52.7180 -52.7180 -52.7079 -52.7079 -29.6633 -29.6527 -29.6110 -29.5825 -29.5400 -29.5199 -29.0637 -29.0631 -29.0252 -29.0157 -28.9745 -28.9664 -28.9324 -28.8848 -28.8629 -28.8268 -28.8216 -28.8097 -13.6779 -13.6773 -13.2871 -13.2849 -13.0208 -13.0023 -12.9964 -12.9897 -12.9854 -12.9814 -12.9306 -12.9295 -0.6099 -0.6043 -0.5768 -0.5698 -0.4076 -0.4075 -0.3146 -0.3145 -0.2589 -0.2547 -0.0576 -0.0512 0.0861 0.0909 0.1040 0.1041 0.1341 0.1386 0.7681 0.7704 0.7757 0.7835 0.8234 0.8242 1.4724 1.4825 1.6254 1.6287 1.6854 1.6881 2.1382 2.1436 2.1490 2.1526 2.2158 2.2181 6.3276 6.3492 6.3799 6.3837 6.8602 6.8625 6.9679 6.9827 7.0623 7.0702 7.0810 7.0897 7.8816 7.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4314 ( 6374 PWs) bands (ev): -52.7238 -52.7238 -52.7238 -52.7238 -52.7063 -52.7063 -29.6671 -29.6671 -29.5738 -29.5738 -29.5439 -29.5439 -29.0706 -29.0706 -28.9989 -28.9989 -28.9908 -28.9908 -28.8983 -28.8983 -28.8514 -28.8514 -28.8133 -28.8133 -13.5075 -13.5075 -13.5063 -13.5063 -13.0126 -13.0126 -12.9857 -12.9857 -12.9853 -12.9853 -12.8853 -12.8853 -0.5995 -0.5995 -0.4953 -0.4953 -0.4918 -0.4918 -0.4889 -0.4889 -0.1693 -0.1693 -0.1619 -0.1619 0.2249 0.2249 0.2760 0.2760 0.2910 0.2910 0.6194 0.6194 0.6360 0.6360 0.7338 0.7338 1.5395 1.5395 1.5492 1.5492 1.6689 1.6689 2.1979 2.1979 2.2036 2.2036 2.3193 2.3193 6.2219 6.2219 6.6809 6.6809 6.6826 6.6826 6.8934 6.8934 6.9071 6.9071 6.9213 6.9213 8.0484 8.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6372 PWs) bands (ev): -52.7282 -52.7282 -52.7136 -52.7136 -52.7121 -52.7121 -29.6406 -29.6393 -29.6209 -29.6169 -29.5357 -29.5238 -29.0537 -29.0436 -29.0404 -29.0304 -28.9803 -28.9340 -28.9259 -28.9130 -28.8421 -28.8379 -28.8205 -28.8185 -13.6846 -13.6842 -13.1599 -13.1539 -13.1049 -13.0872 -13.0020 -12.9997 -12.9854 -12.9714 -12.9580 -12.9541 -0.6130 -0.6122 -0.5750 -0.5740 -0.2998 -0.2992 -0.2652 -0.2637 -0.1634 -0.1601 -0.1088 -0.1067 -0.0715 -0.0666 0.0359 0.0406 0.0551 0.0585 0.6950 0.6985 0.8356 0.8377 1.0030 1.0119 1.4486 1.4543 1.6143 1.6221 1.7583 1.7628 1.9101 1.9140 1.9991 2.0063 2.1761 2.1786 6.2710 6.2809 6.5834 6.5919 6.7117 6.7234 6.9750 6.9844 7.2406 7.2494 7.6844 7.7015 8.0206 8.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2157 ( 6369 PWs) bands (ev): -52.7269 -52.7269 -52.7180 -52.7180 -52.7091 -52.7091 -29.6570 -29.6459 -29.6108 -29.5862 -29.5479 -29.5301 -29.0624 -29.0531 -29.0244 -29.0213 -28.9727 -28.9600 -28.9229 -28.8866 -28.8672 -28.8336 -28.8243 -28.8111 -13.6281 -13.6269 -13.2933 -13.2907 -13.0557 -13.0465 -13.0075 -13.0001 -12.9871 -12.9690 -12.9251 -12.9169 -0.6097 -0.6035 -0.5594 -0.5535 -0.4456 -0.4432 -0.3089 -0.3055 -0.2002 -0.1935 -0.0769 -0.0757 0.0498 0.0554 0.1180 0.1216 0.1867 0.1905 0.6007 0.6090 0.6888 0.6903 1.0174 1.0234 1.4093 1.4126 1.5691 1.5754 1.6787 1.6855 2.0305 2.0353 2.1034 2.1045 2.2079 2.2112 6.3349 6.3467 6.5037 6.5047 6.8346 6.8474 7.0114 7.0191 7.1046 7.1124 7.4703 7.4791 7.9210 7.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4314 ( 6338 PWs) bands (ev): -52.7238 -52.7238 -52.7224 -52.7223 -52.7078 -52.7078 -29.6619 -29.6560 -29.5860 -29.5704 -29.5529 -29.5510 -29.0647 -29.0612 -29.0165 -28.9986 -28.9919 -28.9637 -28.9034 -28.8972 -28.8680 -28.8442 -28.8193 -28.8092 -13.4965 -13.4915 -13.4637 -13.4610 -13.0518 -13.0441 -13.0027 -12.9991 -12.9824 -12.9687 -12.8977 -12.8889 -0.6046 -0.6039 -0.5218 -0.5215 -0.4682 -0.4663 -0.4488 -0.4468 -0.1777 -0.1712 -0.1112 -0.1084 0.1995 0.2076 0.2235 0.2298 0.2805 0.2857 0.4987 0.5098 0.6058 0.6209 0.8954 0.9040 1.3287 1.3329 1.5405 1.5503 1.7695 1.7770 2.0654 2.0753 2.1286 2.1375 2.2703 2.2720 6.2965 6.3037 6.7331 6.7490 6.8039 6.8052 6.9611 6.9714 7.0794 7.0930 7.2272 7.2365 7.8629 7.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6348 PWs) bands (ev): -52.7248 -52.7248 -52.7170 -52.7170 -52.7122 -52.7122 -29.6383 -29.6365 -29.6092 -29.6023 -29.5570 -29.5463 -29.0507 -29.0439 -29.0344 -29.0213 -28.9817 -28.9532 -28.8901 -28.8871 -28.8581 -28.8494 -28.8318 -28.8273 -13.5484 -13.5476 -13.2985 -13.2953 -13.1174 -13.1092 -13.0042 -13.0030 -12.9638 -12.9563 -12.9391 -12.9362 -0.6274 -0.6269 -0.5171 -0.5157 -0.4289 -0.4265 -0.4084 -0.4050 -0.1655 -0.1651 -0.0893 -0.0873 0.0667 0.0717 0.1442 0.1460 0.2746 0.2816 0.5041 0.5096 0.8435 0.8445 0.9710 0.9736 1.1994 1.2024 1.5153 1.5180 1.6684 1.6745 1.7604 1.7650 2.0155 2.0182 2.3328 2.3339 6.3394 6.3470 6.3792 6.3852 6.7843 6.7846 7.1406 7.1493 7.4984 7.5040 7.9811 7.9903 8.0957 8.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2157 ( 6342 PWs) bands (ev): -52.7243 -52.7243 -52.7180 -52.7180 -52.7116 -52.7116 -29.6425 -29.6348 -29.6056 -29.5963 -29.5606 -29.5514 -29.0578 -29.0420 -29.0211 -29.0170 -28.9767 -28.9629 -28.8999 -28.8866 -28.8709 -28.8460 -28.8306 -28.8159 -13.5164 -13.5129 -13.3278 -13.3255 -13.1303 -13.1165 -13.0129 -13.0046 -12.9729 -12.9560 -12.9275 -12.9163 -0.6059 -0.5992 -0.5162 -0.5131 -0.4900 -0.4800 -0.3074 -0.3033 -0.2591 -0.2559 -0.1300 -0.1212 0.1342 0.1400 0.1730 0.1743 0.3441 0.3443 0.4820 0.4881 0.6179 0.6221 1.0916 1.1027 1.2193 1.2260 1.4153 1.4301 1.6029 1.6110 1.9271 1.9359 2.0576 2.0633 2.2465 2.2496 6.4513 6.4541 6.5448 6.5520 6.8937 6.8982 7.0714 7.0833 7.3958 7.4020 7.8202 7.8341 7.9105 7.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4314 ( 6366 PWs) bands (ev): -52.7238 -52.7238 -52.7189 -52.7189 -52.7112 -52.7112 -29.6441 -29.6356 -29.6025 -29.5876 -29.5626 -29.5607 -29.0549 -29.0495 -29.0173 -29.0011 -28.9785 -28.9625 -28.9116 -28.9012 -28.8690 -28.8463 -28.8215 -28.8135 -13.4740 -13.4707 -13.3607 -13.3573 -13.1462 -13.1418 -13.0108 -13.0093 -12.9705 -12.9575 -12.9158 -12.9059 -0.6115 -0.6106 -0.5361 -0.5354 -0.3995 -0.3967 -0.3409 -0.3387 -0.2151 -0.2122 -0.1686 -0.1639 0.0172 0.0211 0.2249 0.2321 0.4106 0.4155 0.4527 0.4614 0.6692 0.6772 1.0422 1.0444 1.1065 1.1132 1.3799 1.3836 1.7597 1.7673 1.9344 1.9366 2.0655 2.0673 2.2045 2.2054 6.5581 6.5704 6.7854 6.8006 6.9509 6.9594 7.2386 7.2496 7.2985 7.3006 7.5544 7.5618 7.6307 7.6409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6361 PWs) bands (ev): -52.7256 -52.7256 -52.7162 -52.7162 -52.7121 -52.7121 -29.6398 -29.6362 -29.6127 -29.6044 -29.5546 -29.5397 -29.0555 -29.0421 -29.0287 -29.0235 -28.9892 -28.9457 -28.8985 -28.8968 -28.8476 -28.8451 -28.8300 -28.8286 -13.5846 -13.5846 -13.2530 -13.2478 -13.1352 -13.1198 -12.9918 -12.9895 -12.9727 -12.9660 -12.9407 -12.9382 -0.6224 -0.6222 -0.5408 -0.5402 -0.4024 -0.3994 -0.3605 -0.3588 -0.1468 -0.1459 -0.1215 -0.1164 -0.0105 -0.0030 0.1395 0.1446 0.2217 0.2253 0.6440 0.6460 0.7012 0.7034 1.1069 1.1144 1.2247 1.2298 1.5353 1.5379 1.5723 1.5787 1.8815 1.8840 2.1056 2.1085 2.1902 2.1961 6.3739 6.3842 6.4628 6.4680 6.6620 6.6784 7.0980 7.0997 7.5128 7.5134 7.8805 7.8935 8.0381 8.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2157 ( 6356 PWs) bands (ev): -52.7249 -52.7249 -52.7180 -52.7180 -52.7111 -52.7111 -29.6464 -29.6367 -29.6072 -29.5930 -29.5585 -29.5471 -29.0601 -29.0397 -29.0257 -29.0157 -28.9795 -28.9600 -28.9026 -28.8936 -28.8660 -28.8420 -28.8280 -28.8171 -13.5469 -13.5439 -13.3055 -13.3025 -13.1307 -13.1162 -13.0057 -12.9943 -12.9780 -12.9570 -12.9286 -12.9158 -0.6105 -0.6044 -0.5413 -0.5396 -0.4704 -0.4648 -0.2807 -0.2747 -0.2103 -0.2078 -0.1320 -0.1250 0.0115 0.0156 0.2076 0.2141 0.3043 0.3064 0.4789 0.4866 0.7190 0.7220 1.0237 1.0334 1.1960 1.1978 1.5368 1.5454 1.7009 1.7073 1.8950 1.9039 2.0310 2.0381 2.2257 2.2309 6.4172 6.4239 6.6041 6.6173 6.8421 6.8548 7.0841 7.0952 7.3803 7.3868 7.6420 7.6524 7.9641 7.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4314 ( 6362 PWs) bands (ev): -52.7238 -52.7238 -52.7198 -52.7198 -52.7104 -52.7104 -29.6498 -29.6394 -29.5994 -29.5796 -29.5618 -29.5603 -29.0610 -29.0443 -29.0204 -28.9986 -28.9862 -28.9597 -28.9109 -28.8983 -28.8728 -28.8397 -28.8253 -28.8118 -13.4779 -13.4717 -13.3903 -13.3841 -13.1233 -13.1160 -13.0073 -13.0044 -12.9764 -12.9581 -12.9153 -12.9013 -0.6085 -0.6071 -0.5372 -0.5368 -0.4129 -0.4122 -0.3902 -0.3873 -0.1872 -0.1810 -0.1563 -0.1557 0.1442 0.1450 0.1966 0.1994 0.3509 0.3510 0.5076 0.5090 0.5275 0.5311 1.0826 1.0839 1.0998 1.1039 1.5853 1.5859 1.6731 1.6740 2.0036 2.0076 2.0576 2.0589 2.1671 2.1673 6.5010 6.5075 6.8542 6.8626 6.8896 6.8937 7.1338 7.1478 7.2752 7.2761 7.5519 7.5556 7.6532 7.6573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6346 PWs) bands (ev): -52.7227 -52.7227 -52.7191 -52.7191 -52.7122 -52.7122 -29.6390 -29.6373 -29.5953 -29.5946 -29.5694 -29.5583 -29.0525 -29.0428 -29.0220 -29.0214 -28.9789 -28.9702 -28.8775 -28.8675 -28.8605 -28.8589 -28.8375 -28.8359 -13.4703 -13.4676 -13.3611 -13.3555 -13.1508 -13.1443 -12.9885 -12.9851 -12.9611 -12.9600 -12.9338 -12.9323 -0.6160 -0.6150 -0.5056 -0.5038 -0.4984 -0.4974 -0.4141 -0.4137 -0.1513 -0.1496 -0.1085 -0.1026 0.0166 0.0187 0.2586 0.2626 0.3269 0.3292 0.6025 0.6117 0.8345 0.8430 0.8627 0.8648 1.2469 1.2529 1.2607 1.2634 1.5467 1.5490 1.9113 1.9169 2.0833 2.0878 2.2728 2.2753 6.2898 6.2902 6.5015 6.5118 6.7247 6.7361 7.3442 7.3498 7.5293 7.5386 7.8810 7.8877 8.0431 8.0437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2157 ( 6349 PWs) bands (ev): -52.7233 -52.7233 -52.7180 -52.7180 -52.7126 -52.7126 -29.6374 -29.6321 -29.6000 -29.5969 -29.5697 -29.5595 -29.0596 -29.0292 -29.0245 -29.0071 -28.9846 -28.9696 -28.8984 -28.8878 -28.8551 -28.8513 -28.8346 -28.8222 -13.4687 -13.4628 -13.3386 -13.3315 -13.1779 -13.1625 -13.0049 -12.9939 -12.9636 -12.9498 -12.9344 -12.9227 -0.6175 -0.6115 -0.5268 -0.5233 -0.4654 -0.4566 -0.3370 -0.3295 -0.2104 -0.2075 -0.1326 -0.1258 0.0365 0.0406 0.1780 0.1883 0.3946 0.3980 0.5933 0.5987 0.6882 0.6937 0.8725 0.8757 1.1708 1.1732 1.4325 1.4390 1.6377 1.6444 1.9428 1.9472 2.0303 2.0360 2.1793 2.1838 6.4708 6.4752 6.6722 6.6817 6.8538 6.8626 7.2113 7.2202 7.5121 7.5180 7.6931 7.6996 7.9588 7.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4314 ( 6350 PWs) bands (ev): -52.7238 -52.7238 -52.7169 -52.7169 -52.7133 -52.7133 -29.6353 -29.6240 -29.6075 -29.6008 -29.5652 -29.5646 -29.0605 -29.0299 -29.0145 -29.0041 -28.9770 -28.9688 -28.9128 -28.9115 -28.8498 -28.8492 -28.8282 -28.8164 -13.4637 -13.4609 -13.3075 -13.2969 -13.2074 -13.1985 -13.0102 -13.0077 -12.9609 -12.9509 -12.9289 -12.9185 -0.6054 -0.6052 -0.5615 -0.5615 -0.3362 -0.3354 -0.3010 -0.2968 -0.2588 -0.2574 -0.1999 -0.1998 0.0650 0.0674 0.2069 0.2073 0.4000 0.4037 0.4099 0.4157 0.6805 0.6814 0.8667 0.8668 1.3375 1.3413 1.4102 1.4167 1.7052 1.7075 1.8680 1.8724 2.0769 2.0776 2.0898 2.0901 6.7867 6.7884 6.8456 6.8487 6.9546 6.9554 7.2986 7.3022 7.3328 7.3381 7.4324 7.4339 7.6759 7.6785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2157 ( 6369 PWs) bands (ev): -52.7269 -52.7269 -52.7180 -52.7180 -52.7091 -52.7091 -29.6569 -29.6460 -29.6108 -29.5861 -29.5476 -29.5304 -29.0602 -29.0550 -29.0307 -29.0140 -28.9758 -28.9581 -28.9215 -28.8914 -28.8625 -28.8376 -28.8193 -28.8134 -13.6295 -13.6281 -13.2882 -13.2857 -13.0687 -13.0566 -13.0048 -12.9931 -12.9829 -12.9642 -12.9269 -12.9181 -0.6101 -0.6047 -0.5660 -0.5616 -0.4428 -0.4395 -0.2966 -0.2935 -0.1992 -0.1954 -0.0511 -0.0445 0.0118 0.0145 0.1143 0.1173 0.1950 0.1969 0.5102 0.5177 0.8426 0.8443 1.0240 1.0279 1.2390 1.2459 1.6622 1.6719 1.7702 1.7748 1.9427 1.9540 2.0326 2.0390 2.2752 2.2780 6.3382 6.3547 6.4821 6.4994 6.8849 6.9073 7.0266 7.0499 7.1617 7.1744 7.2940 7.2986 7.9023 7.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2157 ( 6342 PWs) bands (ev): -52.7243 -52.7243 -52.7180 -52.7180 -52.7116 -52.7116 -29.6415 -29.6359 -29.6057 -29.5962 -29.5587 -29.5532 -29.0549 -29.0448 -29.0280 -29.0092 -28.9772 -28.9627 -28.9005 -28.8910 -28.8644 -28.8509 -28.8243 -28.8196 -13.5224 -13.5183 -13.3125 -13.3099 -13.1458 -13.1311 -13.0119 -13.0020 -12.9652 -12.9539 -12.9283 -12.9183 -0.6014 -0.5949 -0.5470 -0.5448 -0.4742 -0.4671 -0.3084 -0.3029 -0.1914 -0.1900 -0.1154 -0.1104 -0.0177 -0.0146 0.2448 0.2550 0.3056 0.3087 0.4752 0.4858 0.7864 0.7949 0.9351 0.9398 1.2333 1.2408 1.3926 1.3986 1.7613 1.7661 1.8826 1.8868 1.9369 1.9436 2.3088 2.3112 6.4473 6.4621 6.5826 6.5937 6.8131 6.8278 7.1539 7.1659 7.4896 7.5010 7.7177 7.7226 7.9116 7.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3204 ev ! total energy = -554.72742770 Ry Harris-Foulkes estimate = -554.72742770 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -377.85604124 Ry hartree contribution = 210.23868016 Ry xc contribution = -100.42716240 Ry ewald contribution = -286.68290422 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file TiO2.save init_run : 3.25s CPU 3.79s WALL ( 1 calls) electrons : 162.44s CPU 165.68s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.45s WALL ( 1 calls) potinit : 0.13s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 127.44s CPU 130.35s WALL ( 25 calls) sum_band : 24.53s CPU 24.66s WALL ( 25 calls) v_of_rho : 0.52s CPU 0.53s WALL ( 26 calls) v_h : 0.04s CPU 0.04s WALL ( 26 calls) v_xc : 0.48s CPU 0.49s WALL ( 26 calls) newd : 9.52s CPU 9.52s WALL ( 26 calls) mix_rho : 0.35s CPU 0.35s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.25s WALL ( 867 calls) cegterg : 122.58s CPU 125.47s WALL ( 425 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.44s WALL ( 425 calls) addusdens : 4.44s CPU 4.44s WALL ( 25 calls) Called by *egterg: h_psi : 80.47s CPU 81.51s WALL ( 1632 calls) s_psi : 5.72s CPU 5.72s WALL ( 1632 calls) g_psi : 0.19s CPU 0.18s WALL ( 1190 calls) cdiaghg : 26.21s CPU 25.81s WALL ( 1615 calls) cegterg:over : 4.52s CPU 4.24s WALL ( 1190 calls) cegterg:upda : 1.46s CPU 1.89s WALL ( 1190 calls) cegterg:last : 0.68s CPU 0.85s WALL ( 425 calls) Called by h_psi: h_psi:vloc : 73.22s CPU 73.66s WALL ( 1632 calls) h_psi:vnl : 7.20s CPU 7.70s WALL ( 1632 calls) add_vuspsi : 3.53s CPU 3.98s WALL ( 1632 calls) General routines calbec : 5.19s CPU 5.17s WALL ( 2057 calls) fft : 1.23s CPU 1.20s WALL ( 790 calls) ffts : 0.07s CPU 0.08s WALL ( 204 calls) fftw : 87.83s CPU 83.00s WALL ( 434992 calls) interpolate : 0.38s CPU 0.38s WALL ( 204 calls) Parallel routines fft_scatter : 80.23s CPU 52.21s WALL ( 435986 calls) PWSCF : 2m49.09s CPU 2m56.68s WALL This run was terminated on: 3: 2: 3 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=