Program PWSCF v.5.1.1 starts on 31Jul2015 at 10: 1:51 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 84 30 8 2526 538 86 Max 85 31 10 2530 555 89 Sum 4033 1459 433 121341 26313 4167 bravais-lattice index = 14 lattice parameter (alat) = 10.0722 a.u. unit-cell volume = 519.1698 (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)= 10.072240 celldm(2)= 1.000000 celldm(3)= 0.586679 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 0.586679 ) 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 1.704509 ) 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) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2435013), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4870026), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7305039), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2435013), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4870026), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7305039), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2435013), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4870026), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7305039), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2435013), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4870026), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7305039), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2435013), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4870026), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7305039), wk = 0.0685714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0685714 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0685714 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0685714 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0685714 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0685714 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0685714 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0685714 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0685714 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0685714 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0685714 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0685714 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0685714 Dense grid: 121341 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 26313 G-vectors FFT dimensions: ( 48, 48, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 148, 86) NL pseudopotentials 0.21 Mb ( 74, 186) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2530) G-vector shells 0.01 Mb ( 1171) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 148, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.49 Mb ( 186, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000004 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 54.4 secs per-process dynamical memory: 44.0 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 66.0 secs total energy = -553.34909077 Ry Harris-Foulkes estimate = -555.52620767 Ry estimated scf accuracy < 4.81703367 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 4.5 total cpu time spent up to now is 79.7 secs total energy = -554.40537772 Ry Harris-Foulkes estimate = -554.59770655 Ry estimated scf accuracy < 0.57043196 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-04, avg # of iterations = 5.3 total cpu time spent up to now is 93.2 secs total energy = -554.56746594 Ry Harris-Foulkes estimate = -554.57299972 Ry estimated scf accuracy < 0.04370247 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-05, avg # of iterations = 7.4 total cpu time spent up to now is 112.5 secs total energy = -554.58817741 Ry Harris-Foulkes estimate = -554.59469928 Ry estimated scf accuracy < 0.03335012 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-05, avg # of iterations = 1.8 total cpu time spent up to now is 120.5 secs total energy = -554.59204915 Ry Harris-Foulkes estimate = -554.59114239 Ry estimated scf accuracy < 0.00617408 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-06, avg # of iterations = 4.8 total cpu time spent up to now is 139.9 secs total energy = -554.59259221 Ry Harris-Foulkes estimate = -554.60052299 Ry estimated scf accuracy < 0.04100145 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-06, avg # of iterations = 2.6 total cpu time spent up to now is 148.4 secs total energy = -554.58589583 Ry Harris-Foulkes estimate = -554.59364673 Ry estimated scf accuracy < 0.01721824 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-06, avg # of iterations = 4.2 total cpu time spent up to now is 167.0 secs total energy = -554.59244471 Ry Harris-Foulkes estimate = -554.59825751 Ry estimated scf accuracy < 0.02485799 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 174.1 secs total energy = -554.59221495 Ry Harris-Foulkes estimate = -554.59317160 Ry estimated scf accuracy < 0.00981897 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-06, avg # of iterations = 4.3 total cpu time spent up to now is 188.9 secs total energy = -554.59430196 Ry Harris-Foulkes estimate = -554.59446373 Ry estimated scf accuracy < 0.00055908 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-07, avg # of iterations = 1.0 total cpu time spent up to now is 196.0 secs total energy = -554.59431868 Ry Harris-Foulkes estimate = -554.59432885 Ry estimated scf accuracy < 0.00016932 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 5.1 total cpu time spent up to now is 216.1 secs total energy = -554.59366726 Ry Harris-Foulkes estimate = -554.59508013 Ry estimated scf accuracy < 0.00434604 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 4.8 total cpu time spent up to now is 236.6 secs total energy = -554.59433750 Ry Harris-Foulkes estimate = -554.59437113 Ry estimated scf accuracy < 0.00004984 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 4.1 total cpu time spent up to now is 252.1 secs total energy = -554.59435676 Ry Harris-Foulkes estimate = -554.59438924 Ry estimated scf accuracy < 0.00016554 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 259.2 secs total energy = -554.59433738 Ry Harris-Foulkes estimate = -554.59435955 Ry estimated scf accuracy < 0.00008586 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 4.2 total cpu time spent up to now is 273.5 secs total energy = -554.59435831 Ry Harris-Foulkes estimate = -554.59436512 Ry estimated scf accuracy < 0.00001413 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 6.8 total cpu time spent up to now is 288.9 secs total energy = -554.59436337 Ry Harris-Foulkes estimate = -554.59436311 Ry estimated scf accuracy < 0.00000439 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 3.6 total cpu time spent up to now is 299.8 secs total energy = -554.59436174 Ry Harris-Foulkes estimate = -554.59436422 Ry estimated scf accuracy < 0.00000867 Ry iteration # 19 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 1.3 total cpu time spent up to now is 307.4 secs total energy = -554.59436151 Ry Harris-Foulkes estimate = -554.59436208 Ry estimated scf accuracy < 0.00000286 Ry iteration # 20 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 4.2 total cpu time spent up to now is 321.5 secs total energy = -554.59436269 Ry Harris-Foulkes estimate = -554.59436277 Ry estimated scf accuracy < 0.00000069 Ry iteration # 21 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.58E-10, avg # of iterations = 1.1 total cpu time spent up to now is 328.6 secs total energy = -554.59436260 Ry Harris-Foulkes estimate = -554.59436269 Ry estimated scf accuracy < 0.00000048 Ry iteration # 22 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-10, avg # of iterations = 3.2 total cpu time spent up to now is 338.2 secs total energy = -554.59436265 Ry Harris-Foulkes estimate = -554.59436264 Ry estimated scf accuracy < 0.00000007 Ry iteration # 23 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-11, avg # of iterations = 4.8 total cpu time spent up to now is 351.9 secs total energy = -554.59436266 Ry Harris-Foulkes estimate = -554.59436266 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-11, avg # of iterations = 3.3 total cpu time spent up to now is 361.2 secs total energy = -554.59436266 Ry Harris-Foulkes estimate = -554.59436266 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 4.5 total cpu time spent up to now is 376.4 secs total energy = -554.59436266 Ry Harris-Foulkes estimate = -554.59436266 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 1.0 total cpu time spent up to now is 383.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3331 PWs) bands (ev): -44.2970 -44.2970 -44.2616 -44.2616 -43.7993 -43.7993 -20.9863 -20.9863 -20.8800 -20.8800 -20.4415 -20.4415 -20.3832 -20.3832 -20.2524 -20.2524 -20.2208 -20.2208 -20.2093 -20.2093 -19.7907 -19.7907 -19.7529 -19.7529 -6.6063 -6.6063 -4.1956 -4.1956 -4.1738 -4.1738 -3.8761 -3.8761 -3.8629 -3.8629 -3.2796 -3.2796 7.1514 7.1514 7.2975 7.2975 8.2553 8.2553 8.2633 8.2633 9.1212 9.1212 9.5434 9.5434 9.5467 9.5467 9.8665 9.8665 9.8699 9.8699 10.1135 10.1135 10.1155 10.1155 10.5318 10.5318 10.5432 10.5432 10.6865 10.6865 10.6940 10.6940 12.5384 12.5384 12.5672 12.5672 13.1262 13.1262 14.0501 14.0501 15.0433 15.0433 15.0797 15.0797 15.2181 15.2181 15.2419 15.2419 16.1346 16.1346 16.1718 16.1718 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 0.2435 ( 3271 PWs) bands (ev): -44.2937 -44.2937 -44.2585 -44.2585 -43.7955 -43.7955 -20.9887 -20.9887 -20.8898 -20.8898 -20.4524 -20.4524 -20.3755 -20.3755 -20.2760 -20.2760 -20.2439 -20.2439 -20.2013 -20.2013 -19.7875 -19.7875 -19.7852 -19.7852 -6.4068 -6.4068 -4.1953 -4.1953 -4.1751 -4.1750 -3.8776 -3.8776 -3.8663 -3.8663 -3.3618 -3.3618 7.2124 7.2124 7.5636 7.5636 8.2877 8.2877 8.2968 8.2971 8.6676 8.6681 8.6681 8.6748 9.1496 9.1496 9.1559 9.1577 9.2076 9.2076 10.5508 10.5508 10.6074 10.6074 10.9223 10.9343 10.9343 10.9359 11.2090 11.2166 11.2200 11.2200 12.2960 12.2960 12.3238 12.3248 12.6417 12.6417 14.3099 14.3099 15.1481 15.1594 15.1809 15.1809 15.5161 15.5161 15.5354 15.5371 16.1452 16.1755 16.1891 16.1891 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 0.4870 ( 3308 PWs) bands (ev): -44.2862 -44.2862 -44.2517 -44.2517 -43.7870 -43.7870 -20.9976 -20.9976 -20.9177 -20.9177 -20.4842 -20.4842 -20.3589 -20.3589 -20.3263 -20.3263 -20.2908 -20.2908 -20.1839 -20.1838 -19.8565 -19.8565 -19.7734 -19.7734 -5.8669 -5.8669 -4.1960 -4.1960 -4.1794 -4.1793 -3.8807 -3.8807 -3.8736 -3.8735 -3.6601 -3.6601 7.4378 7.4378 7.6955 7.6955 7.6997 7.7025 7.9457 7.9457 7.9602 7.9617 8.2447 8.2447 9.0649 9.0649 9.0720 9.0722 9.4816 9.4816 10.5068 10.5068 10.6767 10.6767 11.1523 11.1577 11.1643 11.1643 11.6514 11.6514 11.6968 11.6968 11.7123 11.7136 11.8593 11.8704 11.8727 11.8727 14.9768 14.9768 15.3217 15.3258 15.3258 15.3301 16.2077 16.2110 16.2110 16.2248 16.4252 16.4526 16.4526 16.4606 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 0.7305 ( 3278 PWs) bands (ev): -44.2802 -44.2802 -44.2462 -44.2462 -43.7802 -43.7802 -21.0081 -21.0081 -20.9452 -20.9452 -20.5172 -20.5172 -20.3625 -20.3625 -20.3454 -20.3454 -20.3218 -20.3218 -20.1695 -20.1695 -19.9015 -19.9015 -19.7637 -19.7637 -5.1715 -5.1715 -4.2005 -4.2005 -4.1844 -4.1843 -4.1820 -4.1820 -3.8825 -3.8825 -3.8790 -3.8790 7.2159 7.2159 7.2229 7.2238 7.4671 7.4671 7.4856 7.4860 7.8167 7.8167 8.9693 8.9693 9.5197 9.5197 9.5299 9.5303 9.6387 9.6387 10.3154 10.3154 10.4886 10.4886 11.0001 11.0001 11.0156 11.0189 11.1166 11.1166 11.2437 11.2480 11.2563 11.2563 11.9906 11.9958 12.0027 12.0027 15.3094 15.3094 15.3276 15.3311 15.7330 15.7330 16.4574 16.4574 16.4920 16.4920 16.7020 16.7197 16.7343 16.7343 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 ( 3306 PWs) bands (ev): -44.2940 -44.2940 -44.2645 -44.2645 -43.7994 -43.7994 -20.9797 -20.9793 -20.8901 -20.8896 -20.4576 -20.4568 -20.3562 -20.3552 -20.2677 -20.2669 -20.2220 -20.2197 -20.1998 -20.1984 -19.7957 -19.7955 -19.7536 -19.7536 -6.4168 -6.4166 -4.5142 -4.5051 -4.3139 -4.3005 -3.8808 -3.8740 -3.7075 -3.7051 -3.2105 -3.2103 7.0441 7.0451 7.5456 7.5459 8.1738 8.1750 8.4063 8.4088 8.9867 8.9869 9.1031 9.1033 9.1931 9.1931 9.4995 9.4996 9.8880 9.8888 10.1405 10.1431 10.4726 10.4733 10.5096 10.5105 10.5409 10.5417 11.2659 11.2663 11.3445 11.3450 12.1894 12.1910 12.5364 12.5380 12.9361 12.9362 14.3603 14.3605 15.1668 15.1692 15.1844 15.1901 15.3906 15.3943 15.4296 15.4304 16.1820 16.1872 16.2430 16.2476 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 0.2435 ( 3291 PWs) bands (ev): -44.2907 -44.2907 -44.2614 -44.2614 -43.7956 -43.7956 -20.9824 -20.9821 -20.8993 -20.8989 -20.4663 -20.4634 -20.3575 -20.3529 -20.2859 -20.2850 -20.2420 -20.2402 -20.1991 -20.1977 -19.7919 -19.7916 -19.7852 -19.7847 -6.2287 -6.2285 -4.4743 -4.4651 -4.3001 -4.2872 -3.8776 -3.8713 -3.7342 -3.7318 -3.3094 -3.3089 7.2099 7.2109 7.5789 7.5808 7.8982 7.9011 8.0660 8.0683 8.6729 8.6735 8.8644 8.8680 9.1134 9.1201 9.3646 9.3660 9.6341 9.6386 10.2439 10.2441 10.6320 10.6374 10.6484 10.6511 11.1694 11.1835 11.4071 11.4096 11.5265 11.5353 11.6610 11.6647 12.2968 12.2970 12.9108 12.9121 14.5778 14.5787 15.2674 15.2749 15.4420 15.4464 15.5035 15.5124 15.6187 15.6194 16.1678 16.1947 16.2280 16.2539 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 0.4870 ( 3301 PWs) bands (ev): -44.2833 -44.2833 -44.2546 -44.2546 -43.7870 -43.7870 -20.9920 -20.9918 -20.9254 -20.9252 -20.4943 -20.4914 -20.3581 -20.3527 -20.3297 -20.3284 -20.2787 -20.2769 -20.1894 -20.1880 -19.8548 -19.8542 -19.7748 -19.7747 -5.7210 -5.7207 -4.3750 -4.3656 -4.2635 -4.2518 -3.8834 -3.8783 -3.8081 -3.8057 -3.6242 -3.6232 7.1105 7.1141 7.3396 7.3419 7.6420 7.6459 8.0466 8.0469 8.2333 8.2402 8.5674 8.5708 8.6583 8.6631 9.1862 9.1897 10.0134 10.0162 10.6135 10.6173 10.6402 10.6425 10.6645 10.6707 11.1507 11.1577 11.2670 11.2740 11.6531 11.6622 11.7714 11.7852 11.9380 11.9447 12.4672 12.4687 15.1546 15.1571 15.4565 15.4653 15.4908 15.4950 16.1334 16.1469 16.1574 16.1701 16.2687 16.2806 16.3877 16.4054 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 0.7305 ( 3278 PWs) bands (ev): -44.2774 -44.2774 -44.2491 -44.2491 -43.7802 -43.7802 -21.0035 -21.0031 -20.9516 -20.9513 -20.5263 -20.5252 -20.3692 -20.3638 -20.3594 -20.3516 -20.2947 -20.2925 -20.1787 -20.1780 -19.8980 -19.8977 -19.7633 -19.7633 -5.0713 -5.0709 -4.2764 -4.2680 -4.2221 -4.2128 -4.1352 -4.1336 -3.9014 -3.8995 -3.8865 -3.8844 6.9484 6.9510 7.1960 7.1978 7.2883 7.2926 7.4500 7.4512 8.2847 8.2853 8.6493 8.6512 9.1182 9.1194 9.4754 9.4813 9.6513 9.6572 10.4891 10.4906 10.6191 10.6243 10.8102 10.8194 11.0716 11.0783 11.2689 11.2760 11.3885 11.3936 11.6658 11.6733 11.9055 11.9072 12.1946 12.1972 15.4927 15.5103 15.5216 15.5403 15.8490 15.8522 16.3229 16.3308 16.4945 16.5024 16.6031 16.6102 16.6801 16.6955 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 ( 3272 PWs) bands (ev): -44.2870 -44.2870 -44.2714 -44.2714 -43.7995 -43.7995 -20.9634 -20.9622 -20.9106 -20.9093 -20.4712 -20.4703 -20.3227 -20.3210 -20.2884 -20.2869 -20.2224 -20.2197 -20.1925 -20.1910 -19.8017 -19.8014 -19.7541 -19.7540 -5.9149 -5.9138 -5.1653 -5.1617 -4.4149 -4.4099 -3.9434 -3.9410 -3.4394 -3.4394 -3.2080 -3.2078 6.9828 6.9842 7.7374 7.7378 8.0079 8.0084 8.6972 8.6973 8.7685 8.7693 8.8124 8.8132 9.0214 9.0215 9.4027 9.4042 9.4251 9.4271 9.8831 9.8850 10.6568 10.6587 11.0888 11.0888 11.3823 11.3855 11.4690 11.4691 11.6612 11.6639 11.9876 11.9891 12.3648 12.3652 12.4173 12.4186 14.9993 15.0026 15.0449 15.0481 15.3499 15.3560 15.6748 15.6784 15.8430 15.8517 16.2346 16.2352 16.3375 16.3458 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 0.2435 ( 3284 PWs) bands (ev): -44.2837 -44.2837 -44.2683 -44.2683 -43.7957 -43.7957 -20.9669 -20.9658 -20.9190 -20.9180 -20.4800 -20.4752 -20.3352 -20.3264 -20.2986 -20.2959 -20.2374 -20.2345 -20.2006 -20.1975 -19.7953 -19.7949 -19.7861 -19.7848 -5.7574 -5.7562 -5.0667 -5.0628 -4.3926 -4.3871 -3.9276 -3.9242 -3.5031 -3.5029 -3.3087 -3.3070 7.0701 7.0721 7.3769 7.3789 7.4847 7.4882 8.4570 8.4610 8.8678 8.8742 8.9279 8.9387 9.1067 9.1126 9.6519 9.6558 9.8316 9.8417 10.0621 10.0658 10.1359 10.1399 10.7241 10.7293 10.9781 10.9811 11.4581 11.4604 11.7787 11.7900 12.0591 12.0782 12.1962 12.2004 12.7461 12.7497 15.1106 15.1180 15.3296 15.3379 15.4071 15.4175 15.7181 15.7371 15.8216 15.8365 16.0327 16.0555 16.3448 16.3663 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 0.4870 ( 3274 PWs) bands (ev): -44.2765 -44.2765 -44.2613 -44.2613 -43.7871 -43.7871 -20.9784 -20.9777 -20.9424 -20.9416 -20.5085 -20.5032 -20.3582 -20.3518 -20.3248 -20.3228 -20.2593 -20.2547 -20.2042 -20.2006 -19.8521 -19.8503 -19.7763 -19.7761 -5.3385 -5.3371 -4.8058 -4.8012 -4.3309 -4.3250 -3.9132 -3.9088 -3.6858 -3.6856 -3.6000 -3.5969 6.6216 6.6234 7.2019 7.2042 7.4455 7.4481 8.0730 8.0754 8.3432 8.3455 9.0013 9.0072 9.1590 9.1608 9.3569 9.3581 9.6607 9.6654 10.0862 10.0898 10.5090 10.5166 10.8529 10.8581 11.2362 11.2453 11.3593 11.3659 11.4251 11.4289 11.6761 11.6823 12.4242 12.4282 12.7570 12.7599 15.4434 15.4564 15.5969 15.6085 15.6638 15.6678 15.9450 15.9538 16.0007 16.0185 16.1357 16.1570 16.4081 16.4311 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 0.7305 ( 3293 PWs) bands (ev): -44.2707 -44.2707 -44.2557 -44.2557 -43.7802 -43.7802 -20.9925 -20.9914 -20.9660 -20.9649 -20.5420 -20.5400 -20.3783 -20.3766 -20.3471 -20.3437 -20.2634 -20.2601 -20.1996 -20.1977 -19.8937 -19.8928 -19.7627 -19.7626 -4.8205 -4.8186 -4.4876 -4.4815 -4.2566 -4.2510 -4.0453 -4.0430 -3.9535 -3.9511 -3.8966 -3.8949 6.5200 6.5224 7.1420 7.1441 7.2798 7.2820 7.7041 7.7070 7.9285 7.9318 8.6583 8.6605 8.7959 8.7990 9.5061 9.5099 9.9061 9.9134 10.2368 10.2443 10.6313 10.6404 10.9170 10.9220 11.1312 11.1335 11.3029 11.3050 11.5648 11.5669 11.8090 11.8120 12.2883 12.2910 12.5651 12.5667 15.7026 15.7179 15.8791 15.8878 15.9869 16.0015 16.0834 16.0983 16.3224 16.3377 16.5009 16.5169 16.6241 16.6349 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 ( 3297 PWs) bands (ev): -44.2887 -44.2887 -44.2696 -44.2696 -43.7995 -43.7995 -20.9663 -20.9663 -20.9059 -20.9059 -20.4683 -20.4683 -20.3324 -20.3324 -20.2776 -20.2776 -20.2269 -20.2269 -20.1897 -20.1897 -19.8003 -19.8003 -19.7540 -19.7540 -6.0692 -6.0692 -4.8111 -4.8111 -4.6776 -4.6776 -3.7031 -3.7031 -3.6122 -3.6122 -3.1968 -3.1968 7.0011 7.0011 7.7292 7.7292 8.0645 8.0645 8.4303 8.4303 8.8155 8.8155 8.8682 8.8682 9.0224 9.0224 9.5441 9.5441 9.6064 9.6064 10.0989 10.0989 10.2988 10.2988 11.0823 11.0823 11.1216 11.1216 11.5778 11.5778 11.6157 11.6157 11.8600 11.8600 12.4760 12.4760 12.5748 12.5748 14.8169 14.8169 15.0990 15.0990 15.3240 15.3240 15.5648 15.5648 15.8314 15.8314 16.2297 16.2297 16.3740 16.3740 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 0.2435 ( 3294 PWs) bands (ev): -44.2855 -44.2855 -44.2666 -44.2666 -43.7957 -43.7957 -20.9701 -20.9698 -20.9145 -20.9140 -20.4773 -20.4735 -20.3410 -20.3334 -20.2917 -20.2899 -20.2431 -20.2415 -20.1970 -20.1951 -19.7945 -19.7942 -19.7857 -19.7852 -5.9023 -5.9021 -4.7408 -4.7402 -4.6228 -4.6223 -3.7253 -3.7247 -3.6515 -3.6512 -3.2993 -3.2987 7.1487 7.1494 7.3726 7.3748 7.5160 7.5167 8.4834 8.4861 8.5819 8.5862 9.0761 9.0786 9.2372 9.2450 9.4320 9.4360 9.8802 9.8905 9.9685 9.9766 10.1745 10.1825 10.9179 10.9206 11.2323 11.2362 11.3553 11.3573 11.6809 11.6872 11.8010 11.8048 12.2216 12.2222 12.8298 12.8299 14.9662 14.9712 15.3852 15.3901 15.4227 15.4241 15.7144 15.7157 15.7437 15.7438 16.0825 16.0838 16.3530 16.3557 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 0.4870 ( 3280 PWs) bands (ev): -44.2782 -44.2782 -44.2596 -44.2596 -43.7871 -43.7871 -20.9818 -20.9816 -20.9381 -20.9375 -20.5060 -20.5020 -20.3533 -20.3472 -20.3282 -20.3278 -20.2655 -20.2628 -20.1992 -20.1962 -19.8524 -19.8514 -19.7760 -19.7758 -5.4557 -5.4551 -4.5636 -4.5628 -4.4760 -4.4750 -3.8028 -3.8016 -3.7666 -3.7660 -3.6017 -3.6005 6.9104 6.9150 6.9479 6.9497 7.5119 7.5119 8.0580 8.0580 8.2847 8.2893 8.9349 8.9374 9.0636 9.0654 9.4720 9.4735 9.6305 9.6322 10.3889 10.3928 10.6342 10.6425 10.6560 10.6618 10.9482 10.9500 11.2661 11.2675 11.6750 11.6763 12.0021 12.0065 12.0211 12.0212 12.7401 12.7419 15.3814 15.3871 15.5789 15.5796 15.6230 15.6262 16.0516 16.0527 16.0753 16.0841 16.1269 16.1310 16.3384 16.3439 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 0.7305 ( 3291 PWs) bands (ev): -44.2724 -44.2724 -44.2541 -44.2541 -43.7802 -43.7802 -20.9954 -20.9953 -20.9618 -20.9614 -20.5396 -20.5382 -20.3669 -20.3667 -20.3557 -20.3539 -20.2709 -20.2691 -20.1937 -20.1922 -19.8944 -19.8939 -19.7628 -19.7627 -4.8947 -4.8942 -4.3719 -4.3715 -4.2979 -4.2969 -4.0675 -4.0671 -3.9229 -3.9222 -3.9029 -3.9027 6.7950 6.7986 6.8916 6.8947 7.3583 7.3622 7.6051 7.6089 7.8525 7.8531 8.7123 8.7126 9.0956 9.0963 9.3891 9.3909 9.7882 9.7886 10.6042 10.6067 10.6672 10.6727 10.7879 10.7925 10.9013 10.9085 11.2785 11.2830 11.5864 11.5912 11.9375 11.9420 12.0734 12.0756 12.4675 12.4694 15.7054 15.7064 15.7610 15.7675 15.9881 15.9894 16.1070 16.1126 16.3208 16.3243 16.5475 16.5536 16.6880 16.6897 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 ( 3266 PWs) bands (ev): -44.2827 -44.2827 -44.2755 -44.2755 -43.7996 -43.7996 -20.9506 -20.9506 -20.9223 -20.9223 -20.4727 -20.4727 -20.3252 -20.3252 -20.2754 -20.2754 -20.2357 -20.2357 -20.1845 -20.1845 -19.8017 -19.8017 -19.7540 -19.7540 -5.5947 -5.5947 -5.3107 -5.3107 -4.8183 -4.8183 -3.6792 -3.6792 -3.4013 -3.4013 -3.2912 -3.2912 7.0704 7.0704 7.6137 7.6137 7.8090 7.8090 8.7418 8.7418 8.7574 8.7574 8.9284 8.9284 8.9373 8.9373 9.4048 9.4048 9.5826 9.5826 9.9419 9.9419 10.6154 10.6154 10.8839 10.8839 11.4192 11.4192 11.7982 11.7982 11.8184 11.8184 12.0179 12.0179 12.1846 12.1846 12.3122 12.3122 15.0397 15.0397 15.1746 15.1746 15.4763 15.4763 15.6481 15.6481 15.8210 15.8210 15.8746 15.8746 16.5550 16.5550 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 0.2435 ( 3274 PWs) bands (ev): -44.2796 -44.2796 -44.2724 -44.2724 -43.7957 -43.7957 -20.9559 -20.9553 -20.9302 -20.9292 -20.4817 -20.4788 -20.3346 -20.3302 -20.2848 -20.2836 -20.2505 -20.2503 -20.1944 -20.1932 -19.7944 -19.7941 -19.7865 -19.7856 -5.4545 -5.4543 -5.2040 -5.2033 -4.7501 -4.7489 -3.7054 -3.7045 -3.4711 -3.4697 -3.3777 -3.3755 7.0787 7.0801 7.2757 7.2765 7.3036 7.3057 8.6632 8.6688 8.9742 8.9790 9.0784 9.0908 9.3304 9.3339 9.4067 9.4070 9.6343 9.6463 9.9492 9.9497 10.2431 10.2438 10.3981 10.3983 11.4553 11.4576 11.5636 11.5643 11.8736 11.8759 12.0644 12.0669 12.2321 12.2340 12.4083 12.4107 15.3183 15.3246 15.3368 15.3416 15.4230 15.4327 15.5942 15.6152 15.8429 15.8596 15.9991 16.0131 16.5636 16.5662 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 0.4870 ( 3279 PWs) bands (ev): -44.2724 -44.2724 -44.2654 -44.2654 -43.7871 -43.7871 -20.9710 -20.9703 -20.9510 -20.9496 -20.5124 -20.5094 -20.3514 -20.3480 -20.3209 -20.3186 -20.2620 -20.2593 -20.2049 -20.2027 -19.8509 -19.8498 -19.7764 -19.7762 -5.0927 -5.0925 -4.9143 -4.9126 -4.5701 -4.5680 -3.7959 -3.7940 -3.6732 -3.6715 -3.6246 -3.6211 6.6830 6.6839 7.0306 7.0331 7.1621 7.1630 8.1647 8.1655 8.5913 8.5948 8.7455 8.7479 9.3417 9.3476 9.7321 9.7363 9.8094 9.8118 9.9629 9.9678 10.4614 10.4674 10.5834 10.5854 10.9226 10.9232 11.3765 11.3802 11.4729 11.4758 12.0382 12.0394 12.5210 12.5228 12.6529 12.6567 15.4735 15.4890 15.5668 15.5924 15.6102 15.6224 16.0107 16.0207 16.0385 16.0441 16.1291 16.1492 16.5471 16.5627 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 0.7305 ( 3292 PWs) bands (ev): -44.2667 -44.2667 -44.2597 -44.2597 -43.7802 -43.7802 -20.9875 -20.9873 -20.9713 -20.9707 -20.5481 -20.5471 -20.3681 -20.3673 -20.3478 -20.3468 -20.2586 -20.2566 -20.2052 -20.2039 -19.8928 -19.8922 -19.7624 -19.7623 -4.6810 -4.6810 -4.5355 -4.5333 -4.3536 -4.3516 -3.9850 -3.9826 -3.9728 -3.9699 -3.9179 -3.9176 6.6149 6.6164 7.1121 7.1131 7.1717 7.1734 7.4821 7.4824 8.0010 8.0019 8.0446 8.0468 9.4119 9.4137 9.7836 9.7849 10.0291 10.0314 10.3294 10.3360 10.4812 10.4819 10.7556 10.7626 10.8535 10.8536 11.4671 11.4692 11.5110 11.5128 12.0459 12.0490 12.3388 12.3414 12.5621 12.5636 15.7726 15.7849 15.8726 15.8788 15.9310 15.9470 16.0700 16.0905 16.2273 16.2446 16.6185 16.6190 16.6730 16.6796 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 13.4209 ev ! total energy = -554.59436265 Ry Harris-Foulkes estimate = -554.59436266 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.87522260 Ry hartree contribution = 92.68540469 Ry xc contribution = -100.47245552 Ry ewald contribution = -451.93208923 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file TiO2.save init_run : 7.62s CPU 23.75s WALL ( 1 calls) electrons : 324.61s CPU 329.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.87s CPU 4.39s WALL ( 1 calls) potinit : 0.52s CPU 2.42s WALL ( 1 calls) Called by electrons: c_bands : 285.08s CPU 287.12s WALL ( 26 calls) sum_band : 29.60s CPU 30.65s WALL ( 26 calls) v_of_rho : 0.54s CPU 1.66s WALL ( 27 calls) v_h : 0.08s CPU 0.12s WALL ( 27 calls) v_xc : 0.45s CPU 0.97s WALL ( 27 calls) newd : 9.07s CPU 9.48s WALL ( 27 calls) mix_rho : 0.65s CPU 1.77s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.34s WALL ( 1060 calls) cegterg : 280.01s CPU 281.49s WALL ( 520 calls) Called by sum_band: sum_band:bec : 3.53s CPU 3.67s WALL ( 520 calls) addusdens : 3.32s CPU 3.35s WALL ( 26 calls) Called by *egterg: h_psi : 105.84s CPU 107.45s WALL ( 2379 calls) s_psi : 13.78s CPU 14.00s WALL ( 2379 calls) g_psi : 0.17s CPU 0.17s WALL ( 1839 calls) cdiaghg : 116.14s CPU 116.00s WALL ( 2359 calls) cegterg:over : 20.46s CPU 20.06s WALL ( 1839 calls) cegterg:upda : 4.33s CPU 4.77s WALL ( 1839 calls) cegterg:last : 2.04s CPU 2.18s WALL ( 533 calls) Called by h_psi: h_psi:vloc : 77.67s CPU 78.82s WALL ( 2379 calls) h_psi:vnl : 28.09s CPU 28.42s WALL ( 2379 calls) add_vuspsi : 10.12s CPU 10.77s WALL ( 2379 calls) General routines calbec : 24.14s CPU 23.71s WALL ( 2899 calls) fft : 1.12s CPU 2.61s WALL ( 821 calls) ffts : 0.10s CPU 0.11s WALL ( 212 calls) fftw : 87.44s CPU 87.44s WALL ( 576116 calls) interpolate : 0.33s CPU 0.36s WALL ( 212 calls) Parallel routines fft_scatter : 58.07s CPU 58.38s WALL ( 577149 calls) PWSCF : 5m38.56s CPU 6m34.31s WALL This run was terminated on: 10: 8:23 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=