Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 61 16 5038 3191 464 Max 83 62 17 5043 3219 475 Sum 2961 2197 599 181483 115279 16883 bravais-lattice index = 14 lattice parameter (alat) = 7.1845 a.u. unit-cell volume = 1192.6315 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 7.184549 celldm(2)= 1.666509 celldm(3)= 1.929746 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.666509 0.000000 ) a(3) = ( 0.000000 0.000000 1.929746 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.600057 -0.000000 ) b(3) = ( 0.000000 0.000000 0.518203 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ti 12.00 47.86700 Ti( 1.00) Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8332544 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9648728 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8332544 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9648728 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8332544 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9648728 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8332544 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9648728 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1727343), wk = 0.0370370 k( 3) = ( 0.0000000 0.2000189 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2000189 0.1727343), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1727343), wk = 0.0740741 k( 7) = ( 0.1666667 0.2000189 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2000189 0.1727343), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1727343), wk = 0.0740741 k( 11) = ( 0.3333333 0.2000189 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2000189 0.1727343), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1727343), wk = 0.0370370 k( 15) = ( -0.5000000 0.2000189 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2000189 0.1727343), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 181483 G-vectors FFT dimensions: ( 48, 80, 96) Smooth grid: 115279 G-vectors FFT dimensions: ( 45, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.54 Mb ( 814, 124) NL pseudopotentials 2.53 Mb ( 407, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 5043) G-vector shells 0.02 Mb ( 2448) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.16 Mb ( 814, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 103.54935, renormalised to 104.00000 Starting wfc are 104 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 6.4 secs per-process dynamical memory: 66.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.1 total cpu time spent up to now is 36.3 secs total energy = -767.20246904 Ry Harris-Foulkes estimate = -769.15659088 Ry estimated scf accuracy < 2.51842025 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 4.6 total cpu time spent up to now is 53.9 secs total energy = -767.38543761 Ry Harris-Foulkes estimate = -770.48827011 Ry estimated scf accuracy < 7.56191698 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 5.0 total cpu time spent up to now is 70.2 secs total energy = -768.48162430 Ry Harris-Foulkes estimate = -768.98930604 Ry estimated scf accuracy < 1.79932957 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 2.7 total cpu time spent up to now is 81.1 secs total energy = -768.72141783 Ry Harris-Foulkes estimate = -768.73347507 Ry estimated scf accuracy < 0.02366045 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.28E-05, avg # of iterations = 14.1 total cpu time spent up to now is 107.2 secs total energy = -768.76214756 Ry Harris-Foulkes estimate = -768.76593742 Ry estimated scf accuracy < 0.01321980 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 6.9 total cpu time spent up to now is 120.3 secs total energy = -768.76099315 Ry Harris-Foulkes estimate = -768.76301605 Ry estimated scf accuracy < 0.00496266 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 6.4 total cpu time spent up to now is 138.7 secs total energy = -768.76227539 Ry Harris-Foulkes estimate = -768.76238504 Ry estimated scf accuracy < 0.00027705 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 2.7 total cpu time spent up to now is 151.5 secs total energy = -768.76233417 Ry Harris-Foulkes estimate = -768.76234711 Ry estimated scf accuracy < 0.00003218 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 4.2 total cpu time spent up to now is 166.9 secs total energy = -768.76234190 Ry Harris-Foulkes estimate = -768.76234364 Ry estimated scf accuracy < 0.00000600 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-09, avg # of iterations = 2.9 total cpu time spent up to now is 179.6 secs total energy = -768.76234282 Ry Harris-Foulkes estimate = -768.76234302 Ry estimated scf accuracy < 0.00000045 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 5.1 total cpu time spent up to now is 196.3 secs total energy = -768.76234302 Ry Harris-Foulkes estimate = -768.76234309 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 2.3 total cpu time spent up to now is 206.9 secs total energy = -768.76234304 Ry Harris-Foulkes estimate = -768.76234305 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 5.1 total cpu time spent up to now is 225.1 secs total energy = -768.76234305 Ry Harris-Foulkes estimate = -768.76234305 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.3 total cpu time spent up to now is 235.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14401 PWs) bands (ev): -41.9674 -41.9674 -41.9601 -41.9601 -41.9550 -41.9550 -41.9480 -41.9480 -18.6800 -18.6800 -18.6563 -18.6563 -18.6543 -18.6543 -18.6240 -18.6240 -18.0571 -18.0571 -18.0427 -18.0427 -18.0255 -18.0255 -18.0041 -18.0041 -17.9939 -17.9939 -17.9658 -17.9658 -17.9248 -17.9248 -17.9101 -17.9101 3.4984 3.4984 5.4595 5.4595 5.6332 5.6332 5.7917 5.7917 8.3536 8.3536 8.3871 8.3871 8.6907 8.6907 8.8754 8.8754 9.0352 9.0352 9.0847 9.0847 9.3655 9.3655 9.4879 9.4879 9.6650 9.6650 9.6911 9.6911 9.8489 9.8489 10.4396 10.4396 10.4614 10.4614 10.5425 10.5425 11.0431 11.0431 11.1260 11.1260 11.4102 11.4102 11.5196 11.5196 11.6874 11.6874 11.8634 11.8634 12.1762 12.1762 12.4792 12.4792 12.7685 12.7685 12.9424 12.9424 13.6308 13.6308 13.8133 13.8133 14.1016 14.1016 14.3303 14.3303 14.7123 14.7123 14.9052 14.9052 14.9067 14.9067 14.9792 14.9792 15.5008 15.5008 15.6222 15.6222 15.9035 15.9035 16.1996 16.1996 16.2573 16.2573 16.3007 16.3007 16.4034 16.4034 16.7373 16.7373 16.7779 16.7779 16.8516 16.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1727 ( 14392 PWs) bands (ev): -41.9662 -41.9662 -41.9629 -41.9629 -41.9523 -41.9523 -41.9492 -41.9492 -18.6770 -18.6770 -18.6683 -18.6683 -18.6406 -18.6406 -18.6286 -18.6286 -18.0543 -18.0543 -18.0475 -18.0475 -18.0202 -18.0202 -18.0110 -18.0110 -17.9849 -17.9849 -17.9721 -17.9721 -17.9207 -17.9207 -17.9134 -17.9134 3.8094 3.8094 4.6376 4.6376 5.7783 5.7783 5.9967 5.9967 8.4224 8.4224 8.5523 8.5523 8.7020 8.7020 8.8860 8.8860 8.9396 8.9396 9.0953 9.0953 9.4119 9.4119 9.5364 9.5364 9.5834 9.5834 9.7586 9.7586 10.0372 10.0372 10.4082 10.4082 10.5037 10.5037 10.6417 10.6417 10.8128 10.8128 10.9331 10.9331 11.5058 11.5058 11.5801 11.5801 11.8907 11.8907 11.9657 11.9657 12.1082 12.1082 12.3653 12.3653 12.6586 12.6586 13.0492 13.0492 13.3067 13.3067 13.5973 13.5973 14.2990 14.2990 14.3679 14.3679 14.6266 14.6266 14.7216 14.7216 14.9986 14.9986 15.2312 15.2312 15.2810 15.2810 15.6675 15.6675 15.8404 15.8404 16.1579 16.1579 16.2781 16.2781 16.3948 16.3948 16.5252 16.5252 16.5440 16.5440 16.6741 16.6741 16.8592 16.8592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5921 0.5921 0.0360 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 14418 PWs) bands (ev): -41.9656 -41.9656 -41.9619 -41.9619 -41.9533 -41.9533 -41.9498 -41.9498 -18.6738 -18.6738 -18.6620 -18.6620 -18.6463 -18.6463 -18.6313 -18.6313 -18.0484 -18.0484 -18.0339 -18.0339 -18.0326 -18.0326 -18.0145 -18.0145 -17.9873 -17.9873 -17.9734 -17.9734 -17.9213 -17.9213 -17.9141 -17.9141 3.8897 3.8897 4.8364 4.8364 5.8108 5.8108 5.8777 5.8777 8.0358 8.0358 8.0492 8.0492 8.6801 8.6801 8.7834 8.7834 8.8667 8.8667 9.0337 9.0337 9.3869 9.3869 9.4693 9.4693 9.6543 9.6543 9.7109 9.7109 10.0941 10.0941 10.2462 10.2462 10.6745 10.6745 10.7268 10.7268 11.1580 11.1580 11.2319 11.2319 11.3891 11.3891 11.6918 11.6918 11.8633 11.8633 12.0145 12.0145 12.2487 12.2487 12.3741 12.3741 12.6973 12.6973 13.3610 13.3610 13.6992 13.6992 13.7387 13.7387 14.0843 14.0843 14.2513 14.2513 14.5019 14.5019 14.6315 14.6315 15.0188 15.0188 15.2412 15.2412 15.3645 15.3645 15.7817 15.7817 15.9214 15.9214 16.0303 16.0303 16.2512 16.2512 16.5694 16.5694 16.7612 16.7612 16.8697 16.8697 16.8896 16.8896 17.1113 17.1113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4102 0.4102 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1727 ( 14410 PWs) bands (ev): -41.9648 -41.9648 -41.9630 -41.9630 -41.9522 -41.9522 -41.9505 -41.9505 -18.6717 -18.6717 -18.6662 -18.6662 -18.6412 -18.6412 -18.6342 -18.6342 -18.0463 -18.0463 -18.0409 -18.0409 -18.0248 -18.0248 -18.0175 -18.0175 -17.9837 -17.9837 -17.9768 -17.9768 -17.9196 -17.9196 -17.9160 -17.9160 4.1645 4.1645 4.7586 4.7586 5.4256 5.4256 5.7633 5.7633 8.1659 8.1659 8.3324 8.3324 8.4857 8.4857 8.6508 8.6508 8.9401 8.9401 9.0197 9.0197 9.4436 9.4436 9.5204 9.5204 9.6082 9.6082 9.6844 9.6844 10.2652 10.2652 10.3876 10.3876 10.7105 10.7105 10.8836 10.8836 11.0581 11.0581 11.2359 11.2359 11.4667 11.4667 11.6519 11.6519 11.8565 11.8565 12.0883 12.0883 12.2510 12.2510 12.5478 12.5478 12.8393 12.8393 12.9613 12.9613 13.4769 13.4769 13.7417 13.7417 13.9771 13.9771 14.0212 14.0212 14.7059 14.7059 14.9059 14.9059 15.0161 15.0161 15.0942 15.0942 15.1707 15.1707 15.4237 15.4237 16.0861 16.0861 16.2671 16.2671 16.3126 16.3126 16.3895 16.3895 16.7083 16.7083 16.7915 16.7915 16.8164 16.8164 16.9893 16.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 14375 PWs) bands (ev): -41.9663 -41.9663 -41.9590 -41.9590 -41.9555 -41.9555 -41.9485 -41.9485 -18.6798 -18.6798 -18.6574 -18.6574 -18.6562 -18.6562 -18.6283 -18.6283 -18.0592 -18.0592 -18.0482 -18.0482 -18.0281 -18.0281 -18.0102 -18.0102 -17.9883 -17.9883 -17.9612 -17.9612 -17.9296 -17.9296 -17.9137 -17.9137 3.7931 3.7931 5.6334 5.6334 5.7440 5.7440 5.8785 5.8785 8.2573 8.2573 8.6031 8.6031 8.7682 8.7682 8.8572 8.8572 9.1089 9.1089 9.1969 9.1969 9.3000 9.3000 9.5638 9.5638 9.6985 9.6985 9.8065 9.8065 9.9186 9.9186 10.3718 10.3718 10.4280 10.4280 10.5422 10.5422 10.9837 10.9837 11.0116 11.0116 11.3502 11.3502 11.4292 11.4292 11.6162 11.6162 11.9031 11.9031 12.1721 12.1721 12.2459 12.2459 12.7501 12.7501 13.2011 13.2011 13.4343 13.4343 13.4740 13.4740 13.7241 13.7241 14.3947 14.3947 14.5146 14.5146 14.5945 14.5945 14.7329 14.7329 14.8537 14.8537 15.7324 15.7324 15.7609 15.7609 15.9438 15.9438 15.9823 15.9823 16.2190 16.2190 16.3458 16.3458 16.5289 16.5289 16.6184 16.6184 16.7982 16.7982 17.1542 17.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1727 ( 14408 PWs) bands (ev): -41.9651 -41.9651 -41.9619 -41.9619 -41.9527 -41.9527 -41.9497 -41.9497 -18.6770 -18.6770 -18.6689 -18.6689 -18.6433 -18.6433 -18.6325 -18.6325 -18.0572 -18.0572 -18.0508 -18.0508 -18.0263 -18.0263 -18.0128 -18.0128 -17.9831 -17.9831 -17.9663 -17.9663 -17.9253 -17.9253 -17.9167 -17.9167 4.0881 4.0881 4.8652 4.8652 5.8777 5.8777 6.0758 6.0758 8.4209 8.4209 8.6737 8.6737 8.7676 8.7676 8.8854 8.8854 9.0286 9.0286 9.0951 9.0951 9.3890 9.3890 9.5607 9.5607 9.6402 9.6402 9.9230 9.9230 10.0884 10.0884 10.3137 10.3137 10.4559 10.4559 10.5351 10.5351 10.8056 10.8056 10.9212 10.9212 11.2659 11.2659 11.5667 11.5667 11.5940 11.5940 11.8392 11.8392 12.3677 12.3677 12.5612 12.5612 12.7880 12.7880 13.0034 13.0034 13.1298 13.1298 13.5238 13.5238 13.7833 13.7833 14.2115 14.2115 14.4885 14.4885 14.5826 14.5826 14.8308 14.8308 14.9114 14.9114 15.5090 15.5090 15.6657 15.6657 15.9916 15.9916 16.1281 16.1281 16.2172 16.2172 16.2622 16.2622 16.5946 16.5946 16.7250 16.7250 16.8297 16.8297 17.0055 17.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2000-0.0000 ( 14410 PWs) bands (ev): -41.9644 -41.9644 -41.9608 -41.9608 -41.9538 -41.9538 -41.9503 -41.9503 -18.6736 -18.6736 -18.6619 -18.6619 -18.6497 -18.6497 -18.6352 -18.6352 -18.0508 -18.0508 -18.0393 -18.0393 -18.0352 -18.0352 -18.0202 -18.0202 -17.9819 -17.9819 -17.9686 -17.9686 -17.9259 -17.9259 -17.9181 -17.9181 4.1613 4.1613 5.0402 5.0402 5.9203 5.9203 5.9712 5.9712 8.1623 8.1623 8.2399 8.2399 8.5297 8.5297 8.7673 8.7673 9.0229 9.0229 9.1077 9.1077 9.5153 9.5153 9.5524 9.5524 9.7239 9.7239 9.7525 9.7525 10.0206 10.0206 10.1484 10.1484 10.5801 10.5801 10.7420 10.7420 11.0362 11.0362 11.1436 11.1436 11.2809 11.2809 11.4856 11.4856 11.7595 11.7595 11.8905 11.8905 12.2125 12.2125 12.4414 12.4414 12.7938 12.7938 13.1331 13.1331 13.5997 13.5997 13.7086 13.7086 13.9340 13.9340 14.2481 14.2481 14.3704 14.3704 14.5190 14.5190 14.9410 14.9410 15.0737 15.0737 15.5167 15.5167 15.5914 15.5914 15.9007 15.9007 15.9554 15.9554 16.3269 16.3269 16.6377 16.6377 16.7600 16.7600 16.7989 16.7989 16.8859 16.8859 17.1410 17.1410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2000 0.1727 ( 14412 PWs) bands (ev): -41.9637 -41.9637 -41.9619 -41.9619 -41.9527 -41.9527 -41.9510 -41.9510 -18.6716 -18.6716 -18.6663 -18.6663 -18.6446 -18.6446 -18.6379 -18.6379 -18.0496 -18.0496 -18.0436 -18.0436 -18.0309 -18.0309 -18.0213 -18.0213 -17.9796 -17.9796 -17.9711 -17.9711 -17.9241 -17.9241 -17.9198 -17.9198 4.4205 4.4205 4.9735 4.9735 5.5760 5.5760 5.8781 5.8781 8.2718 8.2718 8.4090 8.4090 8.5293 8.5293 8.6652 8.6652 9.0067 9.0067 9.1102 9.1102 9.4965 9.4965 9.5396 9.5396 9.6806 9.6806 9.7369 9.7369 10.2156 10.2156 10.3362 10.3362 10.5941 10.5941 10.7888 10.7888 10.9849 10.9849 11.0865 11.0865 11.3506 11.3506 11.4171 11.4171 11.7245 11.7245 11.9580 11.9580 12.3270 12.3270 12.4435 12.4435 12.8983 12.8983 13.0216 13.0216 13.2742 13.2742 13.6304 13.6304 13.8603 13.8603 14.0841 14.0841 14.5662 14.5662 14.6609 14.6609 14.9529 14.9529 15.2217 15.2217 15.5094 15.5094 15.6533 15.6533 15.8980 15.8980 16.0462 16.0462 16.2445 16.2445 16.4594 16.4594 16.5355 16.5355 16.6262 16.6262 17.0230 17.0230 17.0514 17.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7444 0.7444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 14402 PWs) bands (ev): -41.9633 -41.9633 -41.9571 -41.9571 -41.9562 -41.9562 -41.9502 -41.9502 -18.6781 -18.6781 -18.6650 -18.6650 -18.6546 -18.6546 -18.6385 -18.6385 -18.0634 -18.0634 -18.0580 -18.0580 -18.0321 -18.0321 -18.0222 -18.0222 -17.9751 -17.9751 -17.9513 -17.9513 -17.9414 -17.9414 -17.9234 -17.9234 4.5874 4.5874 5.9198 5.9198 5.9916 5.9916 5.9953 5.9953 8.1554 8.1554 8.5221 8.5221 8.7250 8.7250 9.0347 9.0347 9.2009 9.2009 9.3753 9.3753 9.4862 9.4862 9.6174 9.6174 9.9052 9.9052 9.9843 9.9843 10.0904 10.0904 10.3125 10.3125 10.5224 10.5224 10.7246 10.7246 10.8587 10.8587 11.1753 11.1753 11.3169 11.3169 11.4667 11.4667 11.5870 11.5870 11.6981 11.6981 11.9085 11.9085 12.2789 12.2789 12.4008 12.4008 12.5437 12.5437 12.8126 12.8126 13.1716 13.1716 13.4400 13.4400 13.7210 13.7210 14.0362 14.0362 14.3163 14.3163 14.7757 14.7757 14.8713 14.8713 15.7659 15.7659 15.9045 15.9045 16.0737 16.0737 16.0886 16.0886 16.0949 16.0949 16.3074 16.3074 16.3874 16.3874 16.4639 16.4639 16.9580 16.9580 17.0532 17.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1727 ( 14402 PWs) bands (ev): -41.9624 -41.9624 -41.9600 -41.9600 -41.9534 -41.9534 -41.9510 -41.9510 -18.6760 -18.6760 -18.6703 -18.6703 -18.6487 -18.6487 -18.6414 -18.6414 -18.0626 -18.0626 -18.0584 -18.0584 -18.0327 -18.0327 -18.0232 -18.0232 -17.9721 -17.9721 -17.9568 -17.9568 -17.9356 -17.9356 -17.9256 -17.9256 4.8212 4.8212 5.3975 5.3975 6.0636 6.0636 6.1685 6.1685 8.2695 8.2695 8.4973 8.4973 8.8324 8.8324 8.9706 8.9706 9.1890 9.1890 9.2971 9.2971 9.4253 9.4253 9.5911 9.5911 9.8138 9.8138 9.9886 9.9886 10.1123 10.1123 10.2904 10.2904 10.4318 10.4318 10.5611 10.5611 10.8761 10.8761 11.1172 11.1172 11.3697 11.3697 11.4336 11.4336 11.6547 11.6547 11.8708 11.8708 12.1672 12.1672 12.3731 12.3731 12.4500 12.4500 12.6477 12.6477 12.9277 12.9277 13.1859 13.1859 13.3740 13.3740 13.7555 13.7555 14.0731 14.0731 14.1588 14.1588 14.6579 14.6579 14.7108 14.7108 15.4492 15.4492 15.6258 15.6258 16.0315 16.0315 16.0616 16.0616 16.3989 16.3989 16.4832 16.4832 16.5895 16.5895 16.8086 16.8086 16.8944 16.8944 16.9894 16.9894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2000-0.0000 ( 14430 PWs) bands (ev): -41.9615 -41.9615 -41.9580 -41.9580 -41.9554 -41.9554 -41.9519 -41.9519 -18.6719 -18.6719 -18.6604 -18.6604 -18.6578 -18.6578 -18.6448 -18.6448 -18.0554 -18.0554 -18.0492 -18.0492 -18.0396 -18.0396 -18.0312 -18.0312 -17.9693 -17.9693 -17.9573 -17.9573 -17.9377 -17.9377 -17.9286 -17.9286 4.8834 4.8834 5.5424 5.5424 6.0407 6.0407 6.1197 6.1197 8.2225 8.2225 8.3122 8.3122 8.3720 8.3720 8.7334 8.7334 9.3678 9.3678 9.4967 9.4967 9.5915 9.5915 9.6557 9.6557 9.8212 9.8212 9.9127 9.9127 10.0684 10.0684 10.3097 10.3097 10.5133 10.5133 10.7487 10.7487 10.8850 10.8850 11.0878 11.0878 11.2463 11.2463 11.3380 11.3380 11.6235 11.6235 11.8038 11.8038 12.1269 12.1269 12.2829 12.2829 12.5484 12.5484 12.7307 12.7307 12.9515 12.9515 13.2324 13.2324 13.5065 13.5065 13.8453 13.8453 14.0098 14.0098 14.4931 14.4931 14.5476 14.5476 14.8005 14.8005 15.5929 15.5929 15.6983 15.6983 15.9864 15.9864 16.1153 16.1153 16.2678 16.2678 16.4141 16.4141 16.6916 16.6916 16.7453 16.7453 16.8242 16.8242 17.0890 17.0891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2000 0.1727 ( 14422 PWs) bands (ev): -41.9609 -41.9609 -41.9593 -41.9593 -41.9541 -41.9541 -41.9525 -41.9525 -18.6703 -18.6703 -18.6658 -18.6658 -18.6521 -18.6521 -18.6468 -18.6468 -18.0553 -18.0553 -18.0508 -18.0508 -18.0383 -18.0383 -18.0312 -18.0312 -17.9679 -17.9679 -17.9598 -17.9598 -17.9353 -17.9353 -17.9298 -17.9298 5.0819 5.0819 5.4883 5.4883 5.8776 5.8776 6.0661 6.0661 8.2810 8.2810 8.3624 8.3624 8.4890 8.4890 8.7482 8.7482 9.2060 9.2060 9.3706 9.3706 9.5190 9.5190 9.6658 9.6658 9.8502 9.8502 9.9186 9.9186 10.1831 10.1831 10.2484 10.2484 10.4839 10.4839 10.6569 10.6569 10.8803 10.8803 11.0535 11.0535 11.2148 11.2148 11.3090 11.3090 11.6625 11.6625 11.8457 11.8457 12.0888 12.0888 12.2504 12.2504 12.6067 12.6067 12.7540 12.7540 13.0160 13.0160 13.2875 13.2875 13.6199 13.6199 13.8221 13.8221 14.2804 14.2804 14.6011 14.6011 14.6721 14.6721 14.8128 14.8128 15.4765 15.4765 15.6769 15.6769 15.8644 15.8644 16.0544 16.0544 16.3077 16.3077 16.3771 16.3771 16.6565 16.6565 16.6887 16.6887 17.0144 17.0144 17.0800 17.0800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 14428 PWs) bands (ev): -41.9599 -41.9599 -41.9599 -41.9599 -41.9529 -41.9529 -41.9529 -41.9529 -18.6731 -18.6731 -18.6731 -18.6731 -18.6488 -18.6488 -18.6488 -18.6488 -18.0640 -18.0640 -18.0640 -18.0640 -18.0310 -18.0310 -18.0310 -18.0310 -17.9590 -17.9590 -17.9590 -17.9590 -17.9363 -17.9363 -17.9363 -17.9363 5.5217 5.5217 5.5217 5.5217 6.1182 6.1182 6.1182 6.1182 8.3106 8.3106 8.3106 8.3106 8.5806 8.5806 8.5806 8.5806 9.3702 9.3702 9.3702 9.3702 9.7189 9.7189 9.7189 9.7189 10.2517 10.2517 10.2517 10.2517 10.3805 10.3805 10.3805 10.3805 10.6836 10.6836 10.6836 10.6836 11.1839 11.1839 11.1839 11.1839 11.4016 11.4016 11.4016 11.4016 11.6509 11.6509 11.6509 11.6509 11.7437 11.7437 11.7437 11.7437 12.3288 12.3288 12.3288 12.3288 12.7368 12.7368 12.7368 12.7368 13.3148 13.3148 13.3148 13.3148 13.6033 13.6033 13.6033 13.6033 14.8777 14.8777 14.8777 14.8777 15.9745 15.9745 15.9745 15.9745 16.1700 16.1700 16.1700 16.1700 16.2545 16.2545 16.2545 16.2545 16.3565 16.3565 16.3565 16.3565 16.9001 16.9001 16.9001 16.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1727 ( 14436 PWs) bands (ev): -41.9599 -41.9599 -41.9599 -41.9599 -41.9529 -41.9529 -41.9529 -41.9529 -18.6731 -18.6731 -18.6731 -18.6731 -18.6489 -18.6489 -18.6489 -18.6489 -18.0639 -18.0639 -18.0635 -18.0635 -18.0321 -18.0321 -18.0316 -18.0316 -17.9585 -17.9585 -17.9582 -17.9582 -17.9364 -17.9364 -17.9363 -17.9363 5.5552 5.5552 5.5569 5.5569 6.1354 6.1354 6.1370 6.1370 8.1651 8.1651 8.1791 8.1791 8.7689 8.7689 8.8335 8.8335 9.2455 9.2455 9.3434 9.3434 9.4944 9.4944 9.6609 9.6609 10.0021 10.0021 10.1876 10.1876 10.2750 10.2750 10.2798 10.2798 10.5158 10.5158 10.5310 10.5310 11.2082 11.2082 11.2197 11.2197 11.5506 11.5506 11.5856 11.5856 11.7935 11.7935 11.7942 11.7942 12.0066 12.0066 12.0278 12.0278 12.2751 12.2751 12.4121 12.4121 12.8023 12.8023 12.9639 12.9639 13.1422 13.1422 13.2279 13.2279 13.7293 13.7293 13.7708 13.7708 14.6017 14.6017 14.6287 14.6287 15.7283 15.7283 15.7642 15.7642 15.8922 15.8922 15.9255 15.9255 16.5166 16.5166 16.5201 16.5201 16.6757 16.6757 16.7352 16.7352 16.8994 16.8994 16.9127 16.9127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.0000 ( 14408 PWs) bands (ev): -41.9581 -41.9581 -41.9581 -41.9581 -41.9546 -41.9546 -41.9546 -41.9546 -18.6667 -18.6667 -18.6667 -18.6667 -18.6545 -18.6545 -18.6545 -18.6545 -18.0557 -18.0557 -18.0557 -18.0557 -18.0392 -18.0392 -18.0392 -18.0392 -17.9538 -17.9538 -17.9538 -17.9538 -17.9424 -17.9424 -17.9424 -17.9424 5.7021 5.7021 5.7021 5.7021 6.0151 6.0151 6.0151 6.0151 8.1913 8.1913 8.1913 8.1913 8.3610 8.3610 8.3610 8.3610 9.5592 9.5592 9.5592 9.5592 9.7375 9.7375 9.7375 9.7375 10.1800 10.1800 10.1800 10.1800 10.3488 10.3488 10.3488 10.3488 10.8159 10.8159 10.8159 10.8159 11.0109 11.0109 11.0109 11.0109 11.3469 11.3469 11.3469 11.3469 11.6598 11.6598 11.6598 11.6598 11.9572 11.9572 11.9572 11.9572 12.3808 12.3808 12.3808 12.3808 12.6809 12.6809 12.6809 12.6809 13.0653 13.0653 13.0653 13.0653 14.0452 14.0452 14.0452 14.0452 14.6014 14.6014 14.6014 14.6014 15.9001 15.9001 15.9001 15.9001 16.0900 16.0900 16.0900 16.0900 16.4526 16.4526 16.4526 16.4526 16.5295 16.5295 16.5295 16.5295 17.0234 17.0234 17.0234 17.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1727 ( 14402 PWs) bands (ev): -41.9581 -41.9581 -41.9581 -41.9581 -41.9546 -41.9546 -41.9546 -41.9546 -18.6668 -18.6668 -18.6667 -18.6667 -18.6546 -18.6546 -18.6545 -18.6545 -18.0564 -18.0564 -18.0563 -18.0563 -18.0387 -18.0387 -18.0386 -18.0386 -17.9544 -17.9544 -17.9542 -17.9542 -17.9418 -17.9418 -17.9417 -17.9417 5.7213 5.7213 5.7227 5.7227 6.0260 6.0260 6.0261 6.0261 8.1895 8.1895 8.2049 8.2049 8.5405 8.5405 8.5624 8.5624 9.3373 9.3373 9.4514 9.4514 9.5651 9.5651 9.6075 9.6075 10.0518 10.0518 10.0565 10.0565 10.1730 10.1730 10.2359 10.2359 10.6524 10.6524 10.7260 10.7260 11.0972 11.0972 11.1301 11.1301 11.3723 11.3723 11.3912 11.3912 11.6184 11.6184 11.7209 11.7209 12.0073 12.0073 12.0465 12.0465 12.2653 12.2653 12.3023 12.3023 13.0021 13.0021 13.0410 13.0410 13.2696 13.2696 13.3134 13.3134 14.1898 14.1898 14.2014 14.2014 14.5611 14.5611 14.6027 14.6027 15.6942 15.6942 15.6961 15.6961 15.9234 15.9234 15.9331 15.9331 16.5248 16.5248 16.5338 16.5338 16.5867 16.5867 16.5933 16.5933 17.0415 17.0415 17.0498 17.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.2362 ev ! total energy = -768.76234305 Ry Harris-Foulkes estimate = -768.76234305 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -105.14878026 Ry hartree contribution = 125.30009851 Ry xc contribution = -177.64588869 Ry ewald contribution = -611.26748545 Ry smearing contrib. (-TS) = -0.00028716 Ry convergence has been achieved in 14 iterations Writing output data file TiSiPt.save init_run : 4.10s CPU 4.30s WALL ( 1 calls) electrons : 221.83s CPU 229.37s WALL ( 1 calls) Called by init_run: wfcinit : 3.15s CPU 3.20s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 196.89s CPU 201.58s WALL ( 14 calls) sum_band : 21.83s CPU 23.26s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.11s WALL ( 15 calls) newd : 2.99s CPU 4.46s WALL ( 15 calls) mix_rho : 0.14s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.78s WALL ( 464 calls) cegterg : 185.80s CPU 190.34s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.19s WALL ( 224 calls) addusdens : 1.52s CPU 2.76s WALL ( 14 calls) Called by *egterg: h_psi : 108.22s CPU 109.15s WALL ( 1445 calls) s_psi : 12.45s CPU 12.44s WALL ( 1445 calls) g_psi : 0.31s CPU 0.30s WALL ( 1205 calls) cdiaghg : 39.46s CPU 39.97s WALL ( 1429 calls) cegterg:over : 10.30s CPU 10.35s WALL ( 1205 calls) cegterg:upda : 9.74s CPU 9.69s WALL ( 1205 calls) cegterg:last : 3.77s CPU 3.80s WALL ( 256 calls) cdiaghg:chol : 2.41s CPU 2.49s WALL ( 1429 calls) cdiaghg:inve : 1.90s CPU 1.90s WALL ( 1429 calls) cdiaghg:para : 3.48s CPU 3.40s WALL ( 2858 calls) Called by h_psi: h_psi:vloc : 81.51s CPU 82.16s WALL ( 1445 calls) h_psi:vnl : 26.16s CPU 26.39s WALL ( 1445 calls) add_vuspsi : 13.84s CPU 14.04s WALL ( 1445 calls) General routines calbec : 16.03s CPU 16.11s WALL ( 1669 calls) fft : 0.21s CPU 0.23s WALL ( 449 calls) ffts : 0.04s CPU 0.05s WALL ( 116 calls) fftw : 88.59s CPU 89.28s WALL ( 406812 calls) interpolate : 0.11s CPU 0.11s WALL ( 116 calls) Parallel routines fft_scatter : 26.66s CPU 26.59s WALL ( 407377 calls) PWSCF : 3m51.79s CPU 4m 1.48s WALL This run was terminated on: 21:11:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=