Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:26 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 73 19 3593 3593 497 Max 74 74 20 3598 3598 506 Sum 5317 5317 1417 258949 258949 36121 bravais-lattice index = 14 lattice parameter (alat) = 15.5222 a.u. unit-cell volume = 2676.9629 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.522209 celldm(2)= 1.000000 celldm(3)= 0.826516 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 0.826516 ) 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 1.209898 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Ti 12.00 47.86700 Ti( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion 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 [1,0,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3024746), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6049492), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3024746), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.6049492), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3024746), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6049492), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3024746), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6049492), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.3024746), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 258949 G-vectors FFT dimensions: ( 90, 90, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 920, 100) NL pseudopotentials 2.78 Mb ( 460, 396) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3598) G-vector shells 0.01 Mb ( 1735) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 920, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.21 Mb ( 396, 2, 100) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 83.69927, renormalised to 84.00000 Starting wfc are 68 randomized atomic wfcs + 32 random wfc total cpu time spent up to now is 7.0 secs per-process dynamical memory: 127.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 8.2 total cpu time spent up to now is 49.2 secs total energy = -510.54884947 Ry Harris-Foulkes estimate = -510.72451400 Ry estimated scf accuracy < 0.25896195 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 6.4 total cpu time spent up to now is 67.0 secs total energy = -510.48246566 Ry Harris-Foulkes estimate = -510.76106803 Ry estimated scf accuracy < 0.68402179 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 5.2 total cpu time spent up to now is 83.7 secs total energy = -510.52909088 Ry Harris-Foulkes estimate = -510.68256098 Ry estimated scf accuracy < 1.08257294 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 2.9 total cpu time spent up to now is 96.2 secs total energy = -510.58877071 Ry Harris-Foulkes estimate = -510.82996667 Ry estimated scf accuracy < 2.98066482 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 3.0 total cpu time spent up to now is 108.3 secs total energy = -510.63774237 Ry Harris-Foulkes estimate = -510.65497675 Ry estimated scf accuracy < 0.52975486 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 119.2 secs total energy = -510.64564175 Ry Harris-Foulkes estimate = -510.64789806 Ry estimated scf accuracy < 0.06522218 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 1.5 total cpu time spent up to now is 130.4 secs total energy = -510.64708068 Ry Harris-Foulkes estimate = -510.64755795 Ry estimated scf accuracy < 0.02936089 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 141.4 secs total energy = -510.64718185 Ry Harris-Foulkes estimate = -510.64733506 Ry estimated scf accuracy < 0.00330260 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 3.3 total cpu time spent up to now is 154.0 secs total energy = -510.64729124 Ry Harris-Foulkes estimate = -510.64742371 Ry estimated scf accuracy < 0.00701891 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 165.0 secs total energy = -510.64735367 Ry Harris-Foulkes estimate = -510.64735512 Ry estimated scf accuracy < 0.00002098 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 4.1 total cpu time spent up to now is 179.7 secs total energy = -510.64735131 Ry Harris-Foulkes estimate = -510.64735941 Ry estimated scf accuracy < 0.00028046 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.1 total cpu time spent up to now is 190.9 secs total energy = -510.64735631 Ry Harris-Foulkes estimate = -510.64735814 Ry estimated scf accuracy < 0.00012182 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 201.9 secs total energy = -510.64735704 Ry Harris-Foulkes estimate = -510.64735712 Ry estimated scf accuracy < 0.00000375 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 212.9 secs total energy = -510.64735710 Ry Harris-Foulkes estimate = -510.64735711 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.7 total cpu time spent up to now is 227.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32329 PWs) bands (ev): -51.3724 -51.3724 -51.3664 -51.3664 -28.0856 -28.0856 -28.0720 -28.0720 -27.4627 -27.4627 -27.4520 -27.4520 -27.4102 -27.4102 -27.3506 -27.3506 -15.3256 -15.3256 -15.3200 -15.3200 -7.8927 -7.8927 -7.3495 -7.3495 -7.3425 -7.3425 -7.3403 -7.3403 -7.1833 -7.1833 -7.1821 -7.1821 -4.1253 -4.1253 -4.0830 -4.0830 -2.7304 -2.7304 -2.7138 -2.7138 -2.6441 -2.6441 -2.6306 -2.6306 0.2679 0.2679 0.8554 0.8554 1.0489 1.0489 1.4696 1.4696 1.5234 1.5234 1.9929 1.9929 2.0047 2.0047 2.3173 2.3173 2.3981 2.3981 2.5745 2.5745 2.6945 2.6945 2.7266 2.7266 2.8879 2.8879 3.2028 3.2028 3.2167 3.2167 3.9884 3.9884 4.0065 4.0065 4.0134 4.0134 5.4973 5.4973 6.3721 6.3721 6.4020 6.4020 6.7284 6.7284 6.7287 6.7287 7.2442 7.2442 7.2637 7.2637 7.5516 7.5516 8.0944 8.1375 8.1375 8.2021 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 0.0000 0.0000 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 0.3025 ( 32305 PWs) bands (ev): -51.3715 -51.3715 -51.3673 -51.3673 -28.0833 -28.0833 -28.0737 -28.0737 -27.4611 -27.4611 -27.4536 -27.4536 -27.4018 -27.4018 -27.3597 -27.3597 -15.3245 -15.3245 -15.3206 -15.3206 -7.8252 -7.8252 -7.4440 -7.4440 -7.3176 -7.3176 -7.3159 -7.3159 -7.2048 -7.2048 -7.2039 -7.2039 -4.1178 -4.1178 -4.0902 -4.0902 -2.7141 -2.7141 -2.7061 -2.7061 -2.6563 -2.6563 -2.6539 -2.6539 0.3978 0.3978 0.6882 0.6882 1.3508 1.3508 1.3746 1.3746 1.4868 1.4868 1.7902 1.7902 1.9739 1.9739 2.3908 2.3908 2.3950 2.3950 2.5892 2.5892 2.7568 2.7568 2.8623 2.8623 2.9056 2.9056 3.3433 3.3433 3.4140 3.4140 3.6023 3.6023 3.9244 3.9244 4.0341 4.0341 5.8024 5.8024 6.4220 6.4220 6.4497 6.4497 6.6536 6.6536 6.6688 6.6688 7.1831 7.1831 7.4403 7.4403 7.4511 7.4511 7.9858 7.9858 8.0419 8.0419 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 0.9996 0.9996 0.0008 0.0008 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6049 ( 32316 PWs) bands (ev): -51.3694 -51.3694 -51.3694 -51.3694 -28.0782 -28.0782 -28.0782 -28.0782 -27.4573 -27.4573 -27.4573 -27.4573 -27.3811 -27.3811 -27.3811 -27.3811 -15.3223 -15.3223 -15.3223 -15.3223 -7.6477 -7.6477 -7.6477 -7.6477 -7.2596 -7.2596 -7.2596 -7.2596 -7.2586 -7.2586 -7.2586 -7.2586 -4.1043 -4.1043 -4.1043 -4.1043 -2.6958 -2.6958 -2.6958 -2.6958 -2.6761 -2.6761 -2.6761 -2.6761 0.6016 0.6016 0.6016 0.6016 1.3675 1.3675 1.3675 1.3675 1.6239 1.6239 1.6239 1.6239 2.0478 2.0478 2.0478 2.0478 2.6122 2.6122 2.6122 2.6122 2.6999 2.6999 2.6999 2.6999 3.2520 3.2520 3.2520 3.2520 3.6733 3.6733 3.6733 3.6733 3.8516 3.8516 3.8516 3.8516 6.4463 6.4463 6.4463 6.4463 6.5263 6.5263 6.5263 6.5263 6.5557 6.5557 6.5557 6.5557 7.7570 7.7570 7.7570 7.7570 7.7691 7.7691 7.7691 7.7691 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 0.9997 0.9997 0.9997 0.9997 0.9068 0.9068 0.9068 0.9068 0.5284 0.5284 0.5283 0.5283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 32360 PWs) bands (ev): -51.3724 -51.3724 -51.3664 -51.3664 -28.0856 -28.0856 -28.0720 -28.0720 -27.4627 -27.4627 -27.4520 -27.4520 -27.4102 -27.4102 -27.3506 -27.3506 -15.3248 -15.3248 -15.3206 -15.3206 -7.8571 -7.8571 -7.4095 -7.4095 -7.3501 -7.3501 -7.3290 -7.3290 -7.1948 -7.1948 -7.1775 -7.1775 -4.1083 -4.1083 -4.0789 -4.0789 -2.7098 -2.7098 -2.6732 -2.6732 -2.6470 -2.6470 -2.6159 -2.6159 0.4722 0.4722 0.8244 0.8244 1.1586 1.1586 1.4698 1.4698 1.5242 1.5242 1.9989 1.9989 2.0407 2.0407 2.2184 2.2184 2.4333 2.4333 2.5501 2.5501 2.5835 2.5835 2.6754 2.6754 2.7774 2.7774 2.9871 2.9871 3.0728 3.0728 3.6496 3.6496 3.8281 3.8281 3.9679 3.9679 5.5916 5.5916 6.4395 6.4395 6.5917 6.5917 6.7348 6.7348 6.7360 6.7360 7.2715 7.2715 7.3098 7.3098 7.5827 7.5827 7.7545 7.7545 8.1662 8.1662 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 0.9998 0.9998 0.0736 0.0736 0.0000 0.0000 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 0.2887 0.3025 ( 32313 PWs) bands (ev): -51.3715 -51.3715 -51.3673 -51.3673 -28.0833 -28.0833 -28.0737 -28.0737 -27.4611 -27.4611 -27.4536 -27.4536 -27.4018 -27.4018 -27.3597 -27.3597 -15.3240 -15.3240 -15.3210 -15.3210 -7.7875 -7.7875 -7.4277 -7.4277 -7.3654 -7.3654 -7.3237 -7.3237 -7.2364 -7.2364 -7.2014 -7.2014 -4.1017 -4.1017 -4.0824 -4.0824 -2.6918 -2.6918 -2.6731 -2.6731 -2.6540 -2.6540 -2.6313 -2.6313 0.5768 0.5768 0.7982 0.7982 1.3086 1.3086 1.3698 1.3698 1.5034 1.5034 1.8235 1.8235 1.9734 1.9734 2.3305 2.3305 2.3877 2.3877 2.4249 2.4249 2.6536 2.6536 2.7695 2.7695 2.9500 2.9500 3.1474 3.1474 3.2711 3.2711 3.4516 3.4516 3.7460 3.7460 3.8635 3.8635 5.9142 5.9142 6.4713 6.4713 6.5962 6.5962 6.6525 6.6525 6.6775 6.6775 7.2401 7.2401 7.3166 7.3166 7.4733 7.4733 7.7498 7.7498 7.9790 7.9790 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 0.9982 0.9982 0.0538 0.0538 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6049 ( 32368 PWs) bands (ev): -51.3694 -51.3694 -51.3694 -51.3694 -28.0782 -28.0782 -28.0782 -28.0782 -27.4573 -27.4573 -27.4573 -27.4573 -27.3811 -27.3811 -27.3811 -27.3811 -15.3223 -15.3223 -15.3223 -15.3223 -7.6097 -7.6097 -7.6097 -7.6097 -7.3118 -7.3118 -7.3118 -7.3118 -7.2613 -7.2613 -7.2613 -7.2613 -4.0908 -4.0908 -4.0908 -4.0908 -2.6719 -2.6719 -2.6719 -2.6719 -2.6556 -2.6556 -2.6556 -2.6556 0.7543 0.7543 0.7543 0.7543 1.3297 1.3297 1.3297 1.3297 1.6093 1.6093 1.6093 1.6093 2.0649 2.0649 2.0649 2.0649 2.5233 2.5233 2.5233 2.5233 2.6833 2.6833 2.6833 2.6833 3.0801 3.0801 3.0801 3.0801 3.4980 3.4980 3.4980 3.4980 3.7239 3.7239 3.7239 3.7239 6.4944 6.4944 6.4944 6.4944 6.5719 6.5719 6.5719 6.5719 6.6163 6.6163 6.6163 6.6163 7.5589 7.5589 7.5589 7.5589 7.7487 7.7487 7.7487 7.7487 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 0.9902 0.9902 0.9902 0.9902 0.2546 0.2546 0.2546 0.2546 0.0128 0.0128 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 32396 PWs) bands (ev): -51.3724 -51.3724 -51.3664 -51.3664 -28.0856 -28.0856 -28.0720 -28.0720 -27.4627 -27.4627 -27.4520 -27.4520 -27.4102 -27.4102 -27.3506 -27.3506 -15.3235 -15.3235 -15.3217 -15.3217 -7.8100 -7.8100 -7.4836 -7.4836 -7.3583 -7.3583 -7.3005 -7.3005 -7.2201 -7.2201 -7.1729 -7.1729 -4.0875 -4.0875 -4.0789 -4.0789 -2.6818 -2.6818 -2.6587 -2.6587 -2.6235 -2.6235 -2.6076 -2.6076 0.7277 0.7277 0.8006 0.8006 1.2860 1.2860 1.4622 1.4622 1.6043 1.6043 1.9879 1.9879 2.0436 2.0436 2.1717 2.1717 2.2411 2.2411 2.4206 2.4206 2.5805 2.5805 2.5889 2.5889 2.7779 2.7779 2.8117 2.8117 2.8302 2.8302 3.4410 3.4410 3.6636 3.6636 3.9603 3.9603 5.6488 5.6488 6.4867 6.4867 6.7225 6.7225 6.7409 6.7409 6.7611 6.7611 7.2812 7.2812 7.3735 7.3735 7.5434 7.5434 7.6138 7.6138 8.1772 8.1772 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 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.3025 ( 32332 PWs) bands (ev): -51.3715 -51.3715 -51.3673 -51.3673 -28.0833 -28.0833 -28.0737 -28.0737 -27.4611 -27.4611 -27.4536 -27.4536 -27.4018 -27.4018 -27.3597 -27.3597 -15.3230 -15.3230 -15.3217 -15.3217 -7.7350 -7.7350 -7.4716 -7.4716 -7.3309 -7.3309 -7.3294 -7.3294 -7.3066 -7.3066 -7.1989 -7.1989 -4.0832 -4.0832 -4.0774 -4.0774 -2.6707 -2.6707 -2.6559 -2.6559 -2.6275 -2.6275 -2.6142 -2.6142 0.7814 0.7814 0.9389 0.9389 1.3153 1.3153 1.3303 1.3303 1.5606 1.5606 1.9346 1.9346 1.9511 1.9511 2.1421 2.1421 2.1690 2.1690 2.4378 2.4378 2.5705 2.5705 2.6278 2.6278 2.9083 2.9083 2.9980 2.9980 3.1215 3.1215 3.3416 3.3416 3.5907 3.5907 3.7987 3.7987 5.9965 5.9965 6.5099 6.5099 6.6402 6.6402 6.6839 6.6839 6.7216 6.7216 7.1883 7.1883 7.3243 7.3243 7.5051 7.5051 7.5914 7.5914 7.9688 7.9688 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 0.9700 0.9700 0.0022 0.0022 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 k = 0.0000-0.5774-0.6049 ( 32372 PWs) bands (ev): -51.3694 -51.3694 -51.3694 -51.3694 -28.0782 -28.0782 -28.0782 -28.0782 -27.4573 -27.4573 -27.4573 -27.4573 -27.3811 -27.3811 -27.3811 -27.3811 -15.3222 -15.3222 -15.3222 -15.3222 -7.5511 -7.5511 -7.5511 -7.5511 -7.3850 -7.3850 -7.3850 -7.3850 -7.2635 -7.2635 -7.2635 -7.2635 -4.0775 -4.0775 -4.0775 -4.0775 -2.6585 -2.6585 -2.6585 -2.6585 -2.6238 -2.6238 -2.6238 -2.6238 0.9254 0.9254 0.9254 0.9254 1.3334 1.3334 1.3334 1.3334 1.6012 1.6012 1.6012 1.6012 2.0303 2.0303 2.0303 2.0303 2.4066 2.4066 2.4066 2.4066 2.6447 2.6447 2.6447 2.6447 2.9420 2.9420 2.9420 2.9420 3.2992 3.2992 3.2992 3.2992 3.6600 3.6600 3.6600 3.6600 6.4929 6.4929 6.4929 6.4929 6.6380 6.6380 6.6380 6.6380 6.7136 6.7136 6.7136 6.7136 7.3532 7.3532 7.3532 7.3532 7.7424 7.7424 7.7424 7.7424 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 0.9912 0.9912 0.9912 0.9912 0.0026 0.0026 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 32340 PWs) bands (ev): -51.3724 -51.3724 -51.3664 -51.3664 -28.0856 -28.0856 -28.0720 -28.0720 -27.4627 -27.4627 -27.4520 -27.4520 -27.4102 -27.4102 -27.3506 -27.3506 -15.3236 -15.3236 -15.3217 -15.3217 -7.8101 -7.8101 -7.4541 -7.4541 -7.4204 -7.4204 -7.2622 -7.2622 -7.2044 -7.2044 -7.1941 -7.1941 -4.0891 -4.0891 -4.0773 -4.0773 -2.6817 -2.6817 -2.6542 -2.6542 -2.6292 -2.6292 -2.6076 -2.6076 0.7582 0.7582 0.7986 0.7986 1.2620 1.2620 1.4964 1.4964 1.5455 1.5455 1.8928 1.8928 2.0486 2.0486 2.1479 2.1479 2.3122 2.3122 2.4735 2.4735 2.5767 2.5767 2.6723 2.6723 2.7629 2.7629 2.7974 2.7974 2.8992 2.8992 3.3746 3.3746 3.6420 3.6420 3.9019 3.9019 5.6653 5.6653 6.5591 6.5591 6.6849 6.6849 6.7411 6.7412 6.7426 6.7426 7.3091 7.3091 7.3432 7.3432 7.5977 7.5977 7.6864 7.6864 7.9572 7.9572 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 0.4650 0.4650 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 k = 0.2500 0.4330 0.3025 ( 32367 PWs) bands (ev): -51.3715 -51.3715 -51.3673 -51.3673 -28.0833 -28.0833 -28.0737 -28.0737 -27.4611 -27.4611 -27.4536 -27.4536 -27.4018 -27.4018 -27.3597 -27.3597 -15.3231 -15.3231 -15.3217 -15.3217 -7.7351 -7.7351 -7.4355 -7.4355 -7.4194 -7.4194 -7.3115 -7.3115 -7.2540 -7.2540 -7.2167 -7.2167 -4.0841 -4.0841 -4.0764 -4.0764 -2.6681 -2.6681 -2.6508 -2.6508 -2.6332 -2.6332 -2.6174 -2.6174 0.8238 0.8238 0.9380 0.9380 1.2484 1.2484 1.3788 1.3788 1.5104 1.5104 1.8126 1.8126 1.9694 1.9694 2.1638 2.1638 2.2875 2.2875 2.4527 2.4527 2.5423 2.5423 2.7055 2.7055 2.9153 2.9153 2.9681 2.9681 3.1293 3.1293 3.3786 3.3786 3.5727 3.5727 3.6909 3.6909 6.0178 6.0178 6.5531 6.5531 6.6387 6.6387 6.6762 6.6762 6.6896 6.6896 7.2666 7.2666 7.3110 7.3110 7.3898 7.3898 7.7148 7.7148 7.8593 7.8593 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 0.5758 0.5758 0.0025 0.0025 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.6049 ( 32344 PWs) bands (ev): -51.3694 -51.3694 -51.3694 -51.3694 -28.0782 -28.0782 -28.0782 -28.0782 -27.4573 -27.4573 -27.4573 -27.4573 -27.3811 -27.3811 -27.3811 -27.3811 -15.3222 -15.3222 -15.3222 -15.3222 -7.5494 -7.5494 -7.5489 -7.5489 -7.3901 -7.3901 -7.3899 -7.3899 -7.2606 -7.2606 -7.2601 -7.2601 -4.0781 -4.0781 -4.0769 -4.0769 -2.6524 -2.6524 -2.6516 -2.6516 -2.6325 -2.6325 -2.6290 -2.6290 0.9357 0.9357 0.9909 0.9909 1.2814 1.2814 1.3033 1.3033 1.4852 1.4852 1.6959 1.6959 1.8890 1.8890 2.1721 2.1721 2.3679 2.3679 2.4931 2.4931 2.6080 2.6080 2.7188 2.7188 2.8963 2.8963 3.0108 3.0108 3.2893 3.2893 3.3634 3.3634 3.5312 3.5312 3.6273 3.6273 6.5115 6.5115 6.5421 6.5421 6.6151 6.6151 6.6222 6.6222 6.6876 6.6876 6.7116 6.7116 7.4581 7.4581 7.4605 7.4605 7.6157 7.6157 7.6365 7.6365 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 0.9665 0.9665 0.7521 0.7521 0.0140 0.0140 0.0084 0.0084 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3025 ( 32313 PWs) bands (ev): -51.3715 -51.3715 -51.3673 -51.3673 -28.0833 -28.0833 -28.0737 -28.0737 -27.4611 -27.4611 -27.4536 -27.4536 -27.4018 -27.4018 -27.3597 -27.3597 -15.3240 -15.3240 -15.3210 -15.3210 -7.7875 -7.7875 -7.4277 -7.4277 -7.3654 -7.3654 -7.3237 -7.3237 -7.2364 -7.2364 -7.2014 -7.2014 -4.1017 -4.1017 -4.0824 -4.0824 -2.6918 -2.6918 -2.6731 -2.6731 -2.6540 -2.6540 -2.6313 -2.6313 0.5768 0.5768 0.7982 0.7982 1.3086 1.3086 1.3698 1.3698 1.5034 1.5034 1.8235 1.8235 1.9734 1.9734 2.3305 2.3305 2.3877 2.3877 2.4249 2.4249 2.6536 2.6536 2.7695 2.7695 2.9500 2.9500 3.1474 3.1474 3.2711 3.2711 3.4516 3.4516 3.7460 3.7460 3.8635 3.8635 5.9142 5.9142 6.4713 6.4713 6.5962 6.5962 6.6525 6.6525 6.6775 6.6775 7.2401 7.2401 7.3166 7.3166 7.4733 7.4733 7.7498 7.7498 7.9790 7.9790 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 0.9982 0.9982 0.0538 0.0538 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5572 ev ! total energy = -510.64735714 Ry Harris-Foulkes estimate = -510.64735714 Ry estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -229.79827828 Ry hartree contribution = 139.61215871 Ry xc contribution = -136.09981982 Ry ewald contribution = -284.36036577 Ry smearing contrib. (-TS) = -0.00105197 Ry convergence has been achieved in 15 iterations Writing output data file CsTiI3.save init_run : 4.34s CPU 4.52s WALL ( 1 calls) electrons : 215.32s CPU 220.36s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 3.76s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 182.15s CPU 185.97s WALL ( 16 calls) sum_band : 28.31s CPU 29.01s WALL ( 16 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.21s CPU 0.21s WALL ( 16 calls) newd : 4.65s CPU 5.18s WALL ( 16 calls) mix_rho : 0.16s CPU 0.16s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.85s WALL ( 429 calls) cegterg : 168.17s CPU 171.68s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.54s WALL ( 208 calls) addusdens : 0.65s CPU 1.05s WALL ( 16 calls) Called by *egterg: h_psi : 128.90s CPU 130.11s WALL ( 910 calls) s_psi : 6.53s CPU 6.48s WALL ( 910 calls) g_psi : 0.18s CPU 0.18s WALL ( 689 calls) cdiaghg : 18.21s CPU 18.19s WALL ( 884 calls) cegterg:over : 5.84s CPU 5.89s WALL ( 689 calls) cegterg:upda : 5.18s CPU 5.26s WALL ( 689 calls) cegterg:last : 2.34s CPU 2.35s WALL ( 221 calls) cdiaghg:chol : 0.78s CPU 0.78s WALL ( 884 calls) cdiaghg:inve : 0.52s CPU 0.53s WALL ( 884 calls) cdiaghg:para : 1.08s CPU 1.17s WALL ( 1768 calls) Called by h_psi: h_psi:vloc : 109.87s CPU 111.07s WALL ( 910 calls) h_psi:vnl : 18.75s CPU 18.73s WALL ( 910 calls) add_vuspsi : 9.38s CPU 9.43s WALL ( 910 calls) General routines calbec : 12.91s CPU 12.85s WALL ( 1118 calls) fft : 0.33s CPU 0.38s WALL ( 306 calls) fftw : 125.54s CPU 126.78s WALL ( 251660 calls) Parallel routines fft_scatter : 53.82s CPU 55.25s WALL ( 251966 calls) PWSCF : 3m47.60s CPU 3m55.55s WALL This run was terminated on: 14:36:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=