Program PWSCF v.5.1.1 starts on 18Nov2015 at 6: 1:59 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 38 22 6 1415 612 96 Max 40 23 7 1419 641 101 Sum 1867 1069 313 68017 30053 4727 bravais-lattice index = 14 lattice parameter (alat) = 9.1236 a.u. unit-cell volume = 691.8945 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.123597 celldm(2)= 1.000000 celldm(3)= 1.051988 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.051988 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.950581 ) 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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. # 3 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [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. 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 [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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 -6 -5 2C3 3 4 3C2' 5 6 -2 i 7 3s_v 8 -12 -11 2S6 9 10 3s_v 11 12 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1901162), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3802323), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1901162), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3802323), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1901162), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3802323), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1901162), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3802323), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1901162), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3802323), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1901162), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3802323), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1901162), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3802323), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1901162), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3802323), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1901162), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3802323), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1901162), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3802323), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 68017 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 30053 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 180, 68) NL pseudopotentials 0.20 Mb ( 90, 146) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1416) G-vector shells 0.01 Mb ( 702) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 180, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.30 Mb ( 146, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99468, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 44.0 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 53.8 secs total energy = -309.76675375 Ry Harris-Foulkes estimate = -310.98615966 Ry estimated scf accuracy < 2.84916377 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-03, avg # of iterations = 3.2 total cpu time spent up to now is 64.5 secs total energy = -310.58191402 Ry Harris-Foulkes estimate = -310.58894349 Ry estimated scf accuracy < 0.07340689 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 7.7 total cpu time spent up to now is 82.8 secs total energy = -310.61707357 Ry Harris-Foulkes estimate = -310.62229820 Ry estimated scf accuracy < 0.03465639 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-05, avg # of iterations = 7.6 total cpu time spent up to now is 94.4 secs total energy = -310.61972782 Ry Harris-Foulkes estimate = -310.61923902 Ry estimated scf accuracy < 0.00308167 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 8.2 total cpu time spent up to now is 116.9 secs total energy = -310.62264443 Ry Harris-Foulkes estimate = -310.62152753 Ry estimated scf accuracy < 0.00293140 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 1.1 total cpu time spent up to now is 122.8 secs total energy = -310.61944714 Ry Harris-Foulkes estimate = -310.62272369 Ry estimated scf accuracy < 0.00524339 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 6.8 total cpu time spent up to now is 143.2 secs total energy = -310.62068644 Ry Harris-Foulkes estimate = -310.62072610 Ry estimated scf accuracy < 0.00029493 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 2.6 total cpu time spent up to now is 150.3 secs total energy = -310.62058979 Ry Harris-Foulkes estimate = -310.62069723 Ry estimated scf accuracy < 0.00020982 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-07, avg # of iterations = 3.2 total cpu time spent up to now is 159.7 secs total energy = -310.62064563 Ry Harris-Foulkes estimate = -310.62065132 Ry estimated scf accuracy < 0.00001163 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 4.2 total cpu time spent up to now is 171.6 secs total energy = -310.62065115 Ry Harris-Foulkes estimate = -310.62065201 Ry estimated scf accuracy < 0.00000200 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 4.0 total cpu time spent up to now is 181.1 secs total energy = -310.62065172 Ry Harris-Foulkes estimate = -310.62065162 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 4.1 total cpu time spent up to now is 196.0 secs total energy = -310.62065166 Ry Harris-Foulkes estimate = -310.62065197 Ry estimated scf accuracy < 0.00000071 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 4.0 total cpu time spent up to now is 208.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3777 PWs) bands (ev): -30.5797 -30.5797 -14.0895 -14.0895 -12.5204 -12.5204 -12.1414 -12.1414 -11.9763 -11.9763 -11.0736 -11.0736 -11.0539 -11.0539 -10.4744 -10.4744 -9.8586 -9.8586 -9.8111 -9.8111 -4.6325 -4.6325 -1.7179 -1.7179 0.4350 0.4350 0.5558 0.5558 0.5853 0.5853 1.8672 1.8672 1.9135 1.9135 3.6672 3.6672 4.1506 4.1506 4.2184 4.2184 4.2214 4.2214 4.7920 4.7920 4.8090 4.8090 5.7139 5.7139 5.7246 5.7246 5.7347 5.7347 5.8682 5.8682 5.8935 5.8935 9.0541 9.0541 9.9277 9.9277 13.6005 13.6005 14.3930 14.3930 14.5272 14.5273 14.7547 14.7550 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 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 0.1901 ( 3765 PWs) bands (ev): -30.5796 -30.5796 -14.1486 -14.1486 -12.3575 -12.3575 -12.1266 -12.1266 -12.0131 -12.0131 -10.9580 -10.9580 -10.9227 -10.9227 -10.6726 -10.6726 -9.9684 -9.9684 -9.9240 -9.9240 -4.6186 -4.6186 -1.5027 -1.5027 0.3972 0.3972 0.6432 0.6432 0.6939 0.6939 1.7777 1.7777 1.8224 1.8224 3.8049 3.8049 3.9172 3.9172 4.2882 4.2882 4.2887 4.2887 4.7077 4.7077 4.7208 4.7208 5.3923 5.3923 5.7313 5.7313 5.7546 5.7546 5.9073 5.9073 5.9292 5.9292 9.3886 9.3886 10.0794 10.0794 13.4410 13.4410 14.1716 14.1716 14.2437 14.2437 14.5863 14.5863 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 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 0.3802 ( 3717 PWs) bands (ev): -30.5794 -30.5794 -14.2302 -14.2302 -12.2710 -12.2710 -12.0628 -12.0628 -11.7583 -11.7583 -11.1774 -11.1774 -10.6778 -10.6778 -10.6206 -10.6206 -10.2324 -10.2324 -10.2060 -10.2060 -4.5957 -4.5957 -1.1189 -1.1189 0.3144 0.3144 0.8210 0.8210 0.8839 0.8839 1.6487 1.6487 1.6918 1.6918 3.4700 3.4700 4.1896 4.1896 4.2336 4.2336 4.2373 4.2373 4.7044 4.7044 4.7085 4.7085 4.8025 4.8025 5.7506 5.7506 5.7769 5.7769 5.9906 5.9906 6.0069 6.0069 9.8664 9.8664 10.3319 10.3319 13.1908 13.1908 13.6563 13.6563 13.7452 13.7452 14.8747 14.8748 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 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 0.1925-0.0000 ( 3759 PWs) bands (ev): -30.5795 -30.5795 -13.9864 -13.9864 -12.4729 -12.4729 -12.1557 -12.1557 -12.0142 -12.0142 -11.2345 -11.2345 -11.0773 -11.0773 -10.4080 -10.4080 -9.9514 -9.9514 -9.9035 -9.9035 -4.3381 -4.3381 -1.7295 -1.7295 0.3360 0.3360 0.6873 0.6873 0.7749 0.7749 1.7591 1.7591 2.2876 2.2876 3.5210 3.5210 3.9618 3.9618 4.2077 4.2077 4.5595 4.5595 4.6609 4.6609 4.8553 4.8553 5.2450 5.2450 5.3650 5.3650 5.7605 5.7605 5.8435 5.8435 5.9542 5.9542 9.4444 9.4444 9.9808 9.9808 13.6844 13.6844 14.2244 14.2244 14.5263 14.5263 14.6442 14.6443 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 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 0.1925 0.1901 ( 3765 PWs) bands (ev): -30.5794 -30.5794 -14.0295 -14.0295 -12.3896 -12.3896 -12.1511 -12.1511 -11.9537 -11.9537 -11.2815 -11.2815 -10.8672 -10.8672 -10.6101 -10.6101 -10.1182 -10.1182 -9.8748 -9.8748 -4.3179 -4.3179 -1.5703 -1.5703 0.2822 0.2822 0.6995 0.6995 0.8879 0.8879 1.7305 1.7305 2.2299 2.2299 3.5065 3.5065 4.0677 4.0677 4.2315 4.2315 4.3742 4.3742 4.6121 4.6121 4.8170 4.8170 5.2693 5.2693 5.3861 5.3861 5.7064 5.7064 5.7850 5.7850 5.9624 5.9624 9.6313 9.6313 10.1047 10.1047 13.6082 13.6082 13.8880 13.8880 14.4242 14.4242 14.6599 14.6599 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 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 0.1925 0.3802 ( 3754 PWs) bands (ev): -30.5792 -30.5792 -14.0914 -14.0914 -12.3268 -12.3268 -12.1225 -12.1225 -11.7272 -11.7272 -11.1995 -11.1995 -10.9750 -10.9750 -10.6945 -10.6945 -10.2466 -10.2466 -10.0064 -10.0064 -4.2849 -4.2849 -1.2897 -1.2897 0.1932 0.1932 0.7573 0.7573 1.0228 1.0228 1.7045 1.7045 2.1320 2.1320 3.4932 3.4932 4.0149 4.0149 4.2739 4.2739 4.3359 4.3359 4.5172 4.5172 4.7455 4.7455 5.2095 5.2095 5.3116 5.3116 5.5907 5.5907 5.8868 5.8868 5.9973 5.9973 9.9051 9.9051 10.3139 10.3139 13.4877 13.4877 13.6748 13.6748 13.9238 13.9238 14.8020 14.8021 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 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 0.3849-0.0000 ( 3785 PWs) bands (ev): -30.5790 -30.5790 -13.7194 -13.7194 -12.4041 -12.4041 -12.2166 -12.2166 -12.1598 -12.1598 -11.4463 -11.4463 -11.0408 -11.0408 -10.4732 -10.4732 -10.1656 -10.1656 -9.9605 -9.9605 -3.6970 -3.6970 -1.8103 -1.8103 0.2803 0.2803 1.0446 1.0446 1.1695 1.1695 1.6878 1.6878 2.4291 2.4291 3.3714 3.3714 3.8404 3.8404 4.2183 4.2183 4.4810 4.4810 4.4988 4.4988 4.7214 4.7214 4.8838 4.8838 5.2669 5.2669 5.5978 5.5978 5.8226 5.8226 6.0432 6.0432 9.8358 9.8358 10.1119 10.1119 13.6300 13.6300 13.9944 13.9944 14.2880 14.2880 14.7077 14.7077 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 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 0.3849 0.1901 ( 3765 PWs) bands (ev): -30.5789 -30.5789 -13.7097 -13.7097 -12.4972 -12.4972 -12.2344 -12.2344 -11.8620 -11.8620 -11.6816 -11.6816 -10.8283 -10.8283 -10.7359 -10.7359 -10.0951 -10.0951 -9.9727 -9.9727 -3.6636 -3.6636 -1.7752 -1.7752 0.2100 0.2100 0.9681 0.9681 1.2563 1.2563 1.7333 1.7333 2.4618 2.4618 3.3523 3.3523 3.9133 3.9133 4.1795 4.1795 4.3765 4.3765 4.5692 4.5692 4.6905 4.6905 4.9734 4.9734 5.2993 5.2993 5.5854 5.5854 5.8644 5.8644 5.9070 5.9070 9.8896 9.8896 10.1130 10.1130 13.6092 13.6092 14.0259 14.0259 14.4794 14.4794 14.5594 14.5594 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 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 0.3849 0.3802 ( 3754 PWs) bands (ev): -30.5788 -30.5788 -13.6979 -13.6979 -12.4844 -12.4844 -12.2316 -12.2316 -11.9860 -11.9860 -11.3192 -11.3192 -11.0974 -11.0974 -10.7714 -10.7714 -10.2089 -10.2089 -9.8684 -9.8684 -3.6117 -3.6117 -1.7126 -1.7126 0.0959 0.0959 0.8443 0.8443 1.4250 1.4250 1.8301 1.8301 2.4525 2.4525 3.3520 3.3520 3.9242 3.9242 4.1735 4.1735 4.3994 4.3994 4.4512 4.4512 4.7984 4.7984 5.0787 5.0787 5.2932 5.2932 5.6018 5.6018 5.7269 5.7269 5.8648 5.8648 9.9066 9.9066 10.1983 10.1983 13.7255 13.7255 13.9567 13.9567 14.1453 14.1453 14.7314 14.7314 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 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 0.0000 ( 3764 PWs) bands (ev): -30.5788 -30.5788 -13.5198 -13.5198 -12.4499 -12.4499 -12.3734 -12.3734 -12.1486 -12.1486 -11.4608 -11.4608 -10.9589 -10.9589 -10.6400 -10.6400 -10.2902 -10.2902 -9.9239 -9.9239 -3.3171 -3.3171 -1.9053 -1.9053 0.3193 0.3193 1.2489 1.2489 1.3559 1.3559 1.8408 1.8408 2.0376 2.0376 3.5283 3.5283 3.6485 3.6485 4.0894 4.0894 4.2815 4.2815 4.5268 4.5268 4.5336 4.5336 5.2498 5.2498 5.3019 5.3019 5.4072 5.4072 5.7623 5.7623 6.1206 6.1206 9.7821 9.7821 10.2858 10.2858 13.4119 13.4119 14.1882 14.1882 14.2185 14.2185 14.6654 14.6654 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 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 0.1901 ( 3762 PWs) bands (ev): -30.5787 -30.5787 -13.4408 -13.4408 -12.6846 -12.6846 -12.2872 -12.2872 -11.8823 -11.8823 -11.7615 -11.7615 -10.9088 -10.9088 -10.6657 -10.6657 -10.1900 -10.1900 -9.9555 -9.9555 -3.2609 -3.2609 -1.9576 -1.9576 0.2088 0.2088 1.3274 1.3274 1.4177 1.4177 1.8713 1.8713 1.9327 1.9327 3.6349 3.6349 3.6614 3.6614 4.1391 4.1391 4.2724 4.2724 4.5589 4.5589 4.5803 4.5803 5.1726 5.1726 5.2750 5.2750 5.4377 5.4377 5.8040 5.8040 6.0384 6.0384 9.8711 9.8711 10.1541 10.1541 13.6157 13.6157 14.1595 14.1595 14.2915 14.2915 14.5784 14.5784 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 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 0.3802 ( 3762 PWs) bands (ev): -30.5785 -30.5785 -13.2674 -13.2674 -12.8526 -12.8526 -12.3003 -12.3003 -12.1092 -12.1092 -11.3706 -11.3706 -11.1939 -11.1939 -10.5011 -10.5011 -10.3983 -10.3983 -9.7982 -9.7982 -3.1711 -3.1711 -2.0397 -2.0397 0.0417 0.0417 1.3395 1.3395 1.6969 1.6969 1.7140 1.7140 1.9669 1.9669 3.6982 3.6982 3.7535 3.7535 4.0150 4.0150 4.2781 4.2781 4.5860 4.5860 4.7722 4.7722 5.0614 5.0614 5.4326 5.4326 5.4664 5.4664 5.7356 5.7356 5.9075 5.9075 9.9544 9.9544 10.0350 10.0350 13.7815 13.7815 14.0766 14.0766 14.3457 14.3457 14.4909 14.4909 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 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 0.2887-0.0000 ( 3774 PWs) bands (ev): -30.5791 -30.5791 -13.7951 -13.7951 -12.4404 -12.4404 -12.2708 -12.2708 -11.9806 -11.9806 -11.4218 -11.4218 -11.0635 -11.0635 -10.4864 -10.4864 -10.1084 -10.1084 -9.9281 -9.9281 -3.8514 -3.8514 -1.7969 -1.7969 0.2903 0.2903 0.8099 0.8099 1.2348 1.2348 1.6001 1.6001 2.7388 2.7388 2.9782 2.9782 4.1042 4.1042 4.2390 4.2390 4.5157 4.5157 4.6393 4.6393 4.7086 4.7086 4.8334 4.8334 5.3136 5.3136 5.5252 5.5252 5.9151 5.9151 6.0102 6.0102 9.8260 9.8260 10.0057 10.0057 13.7892 13.7892 13.9313 13.9313 14.0828 14.0828 14.6124 14.6124 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 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 0.2887 0.1901 ( 3768 PWs) bands (ev): -30.5790 -30.5790 -13.7980 -13.7980 -12.3943 -12.3943 -12.1320 -12.1320 -11.9537 -11.9537 -11.7458 -11.7458 -10.8987 -10.8987 -10.7117 -10.7117 -9.9736 -9.9736 -9.8957 -9.8957 -3.8515 -3.8515 -1.7374 -1.7374 0.2056 0.2056 0.7552 0.7552 1.1940 1.1940 1.6622 1.6622 2.6474 2.6474 3.1125 3.1125 3.9664 3.9664 4.3336 4.3336 4.5046 4.5046 4.6667 4.6667 4.8863 4.8863 4.9761 4.9761 5.2800 5.2800 5.4425 5.4425 5.8520 5.8520 6.0130 6.0130 9.8700 9.8700 10.1284 10.1284 13.6087 13.6087 13.8161 13.8161 14.2901 14.2901 14.5541 14.5542 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 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 0.2887 0.3802 ( 3757 PWs) bands (ev): -30.5789 -30.5789 -13.8186 -13.8186 -12.3825 -12.3825 -12.1674 -12.1674 -11.8106 -11.8106 -11.6108 -11.6108 -11.1438 -11.1438 -10.6295 -10.6295 -10.0774 -10.0774 -9.9397 -9.9397 -3.8058 -3.8058 -1.5978 -1.5978 0.1591 0.1591 0.6560 0.6560 1.2888 1.2888 1.7452 1.7452 2.6315 2.6315 3.1938 3.1938 3.9134 3.9134 4.3045 4.3045 4.4961 4.4961 4.6780 4.6780 4.7920 4.7920 4.9761 4.9761 5.3093 5.3093 5.5319 5.5319 5.6219 5.6219 6.0356 6.0356 9.9266 9.9266 10.2685 10.2685 13.5454 13.5454 13.6866 13.6866 14.3028 14.3028 14.7210 14.7210 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 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 0.4811-0.0000 ( 3765 PWs) bands (ev): -30.5788 -30.5788 -13.4964 -13.4964 -12.6984 -12.6984 -12.2759 -12.2759 -11.8960 -11.8960 -11.4924 -11.4924 -10.9645 -10.9645 -10.7744 -10.7744 -10.3545 -10.3545 -9.8176 -9.8176 -3.2157 -3.2157 -2.0093 -2.0093 0.3694 0.3694 0.9715 0.9715 1.3391 1.3391 1.8988 1.8988 2.3919 2.3919 3.1512 3.1512 3.5392 3.5392 4.2341 4.2341 4.4446 4.4446 4.5761 4.5761 4.6395 4.6395 5.0692 5.0692 5.2515 5.2515 5.5716 5.5716 5.8142 5.8142 6.0747 6.0747 9.8670 9.8670 10.1056 10.1056 13.5189 13.5189 13.8661 13.8661 14.0541 14.0541 14.6122 14.6122 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 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 0.4811 0.1901 ( 3771 PWs) bands (ev): -30.5787 -30.5787 -13.4182 -13.4182 -12.5624 -12.5624 -12.2754 -12.2754 -11.9960 -11.9960 -11.8668 -11.8668 -11.1490 -11.1490 -10.5771 -10.5771 -10.1486 -10.1486 -9.7257 -9.7257 -3.2309 -3.2309 -2.0597 -2.0597 0.2355 0.2355 0.8166 0.8166 1.3255 1.3255 1.8700 1.8700 2.4539 2.4539 3.1677 3.1677 3.6374 3.6374 4.4235 4.4235 4.5721 4.5721 4.6159 4.6159 4.7435 4.7435 5.1573 5.1573 5.2500 5.2500 5.4152 5.4152 5.9063 5.9063 6.0284 6.0284 9.9914 9.9914 10.1224 10.1224 13.3522 13.3522 13.7326 13.7327 14.1169 14.1169 14.3050 14.3050 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 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 0.4811 0.3802 ( 3774 PWs) bands (ev): -30.5786 -30.5786 -13.3258 -13.3258 -12.5769 -12.5769 -12.3183 -12.3183 -12.1018 -12.1018 -11.8971 -11.8971 -11.0832 -11.0832 -10.4636 -10.4636 -10.2048 -10.2048 -9.7829 -9.7829 -3.1785 -3.1785 -2.0761 -2.0761 0.1788 0.1788 0.7980 0.7980 1.4861 1.4861 1.8745 1.8745 2.4503 2.4503 3.2056 3.2056 3.6705 3.6705 4.3928 4.3928 4.5652 4.5652 4.5889 4.5889 4.7498 4.7498 5.1707 5.1707 5.2685 5.2685 5.4871 5.4871 5.8343 5.8343 5.9398 5.9398 9.9445 9.9445 10.1269 10.1269 13.5517 13.5517 13.7065 13.7065 14.1622 14.1622 14.3387 14.3387 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 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 0.5774-0.0000 ( 3762 PWs) bands (ev): -30.5786 -30.5786 -13.1610 -13.1610 -13.1223 -13.1223 -12.2537 -12.2537 -11.6103 -11.6103 -11.4497 -11.4497 -11.2457 -11.2457 -10.6668 -10.6668 -10.6399 -10.6399 -9.7132 -9.7132 -2.5422 -2.5422 -2.5421 -2.5421 0.6287 0.6287 0.6644 0.6644 1.2455 1.2455 2.4033 2.4033 2.4195 2.4195 2.8582 2.8582 3.2232 3.2232 4.2656 4.2656 4.4803 4.4803 4.4804 4.4804 4.8835 4.8835 5.1570 5.1570 5.1621 5.1621 5.6621 5.6621 5.9354 5.9354 5.9406 5.9406 9.9399 9.9399 9.9423 9.9423 13.5452 13.5452 13.6666 13.6666 13.8812 13.8812 14.8489 14.8597 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 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 0.5774 0.1901 ( 3753 PWs) bands (ev): -30.5786 -30.5786 -13.0057 -13.0057 -12.9794 -12.9794 -12.2447 -12.2447 -11.9732 -11.9732 -11.8873 -11.8873 -11.3858 -11.3858 -10.3750 -10.3750 -10.3092 -10.3092 -9.6111 -9.6111 -2.6083 -2.6083 -2.6058 -2.6058 0.4981 0.4981 0.5354 0.5354 1.0067 1.0067 2.4808 2.4808 2.4983 2.4983 2.8699 2.8699 3.3248 3.3248 4.5664 4.5664 4.5690 4.5690 4.6797 4.6797 4.8661 4.8661 5.2474 5.2474 5.2507 5.2507 5.4283 5.4283 6.0032 6.0032 6.0103 6.0103 10.0646 10.0646 10.0665 10.0665 13.2148 13.2148 13.3580 13.3580 13.9712 13.9712 14.2840 14.2855 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 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 0.5774 0.3802 ( 3801 PWs) bands (ev): -30.5784 -30.5784 -12.8163 -12.8163 -12.8089 -12.8089 -12.4494 -12.4494 -12.2223 -12.2223 -12.1494 -12.1494 -11.0600 -11.0600 -10.2914 -10.2914 -10.2155 -10.2155 -9.7843 -9.7843 -2.6124 -2.6124 -2.6104 -2.6104 0.5457 0.5457 0.5817 0.5817 1.0330 1.0330 2.4854 2.4854 2.5142 2.5142 2.8996 2.8996 3.3109 3.3109 4.5658 4.5658 4.5743 4.5743 4.6836 4.6836 4.8171 4.8171 5.2624 5.2624 5.2698 5.2698 5.4619 5.4619 5.9495 5.9495 5.9566 5.9566 10.0185 10.0185 10.0210 10.0210 13.3785 13.3785 13.5183 13.5183 14.1337 14.1337 14.1371 14.1371 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 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 =-0.1667-0.2887 0.1901 ( 3768 PWs) bands (ev): -30.5790 -30.5790 -13.8133 -13.8133 -12.4834 -12.4834 -12.3103 -12.3103 -11.8060 -11.8060 -11.2796 -11.2796 -11.0871 -11.0871 -10.4345 -10.4345 -10.3909 -10.3909 -9.9612 -9.9612 -3.8068 -3.8068 -1.7042 -1.7042 0.2862 0.2862 0.7637 0.7637 1.3739 1.3739 1.6372 1.6372 2.7975 2.7975 2.9610 2.9610 4.2216 4.2216 4.2542 4.2542 4.3711 4.3711 4.3803 4.3803 4.4941 4.4941 4.9086 4.9086 5.4443 5.4443 5.6749 5.6749 5.8326 5.8326 5.8816 5.8816 9.8430 9.8430 10.0590 10.0590 13.6368 13.6368 13.8495 13.8495 14.5921 14.5921 14.7185 14.7186 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 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 =-0.1667-0.2887 0.3802 ( 3757 PWs) bands (ev): -30.5789 -30.5789 -13.8286 -13.8286 -12.4242 -12.4242 -12.2258 -12.2258 -11.8895 -11.8895 -11.2162 -11.2162 -11.0102 -11.0102 -10.7758 -10.7758 -10.3488 -10.3488 -9.8988 -9.8988 -3.7785 -3.7785 -1.5863 -1.5863 0.1978 0.1978 0.6787 0.6787 1.4223 1.4223 1.7456 1.7456 2.7184 2.7184 3.0892 3.0892 3.8730 3.8730 4.2264 4.2264 4.4600 4.4600 4.5758 4.5758 4.6136 4.6136 4.9595 4.9595 5.4397 5.4397 5.5196 5.5196 5.7887 5.7887 5.9123 5.9123 9.8774 9.8774 10.2217 10.2217 13.5821 13.5821 14.0480 14.0480 14.1368 14.1368 14.7800 14.7800 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 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 =-0.1667-0.4811 0.1901 ( 3771 PWs) bands (ev): -30.5787 -30.5787 -13.4662 -13.4662 -12.7717 -12.7717 -12.3671 -12.3671 -11.7163 -11.7163 -11.4268 -11.4268 -10.9966 -10.9966 -10.6758 -10.6758 -10.3232 -10.3232 -10.0929 -10.0929 -3.1533 -3.1533 -1.9976 -1.9976 0.3974 0.3974 1.0389 1.0389 1.5180 1.5180 1.9367 1.9367 2.3569 2.3569 3.1915 3.1915 3.6287 3.6287 4.0539 4.0539 4.1892 4.1892 4.4023 4.4023 4.5887 4.5887 5.1852 5.1852 5.3550 5.3550 5.6114 5.6114 5.8138 5.8138 5.9516 5.9516 9.8463 9.8463 9.9841 9.9841 13.7465 13.7465 13.9967 13.9967 14.1917 14.1917 14.8211 14.8211 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 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 =-0.1667-0.4811 0.3802 ( 3774 PWs) bands (ev): -30.5785 -30.5785 -13.3660 -13.3660 -12.7115 -12.7115 -12.3185 -12.3185 -12.0903 -12.0903 -11.5571 -11.5571 -10.8397 -10.8397 -10.6172 -10.6172 -10.3727 -10.3727 -9.9535 -9.9535 -3.1309 -3.1309 -2.0402 -2.0402 0.2717 0.2717 0.9219 0.9219 1.6344 1.6344 1.9349 1.9349 2.3859 2.3859 3.2214 3.2214 3.6511 3.6511 4.0595 4.0595 4.3445 4.3445 4.5321 4.5321 4.6263 4.6263 5.2038 5.2038 5.3524 5.3524 5.6730 5.6730 5.7489 5.7489 5.8552 5.8552 9.8645 9.8645 10.0256 10.0256 13.6864 13.6864 14.1156 14.1156 14.2075 14.2075 14.5320 14.5320 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 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 =-0.3333-0.5774 0.1901 ( 3753 PWs) bands (ev): -30.5785 -30.5785 -13.1473 -13.1473 -13.1070 -13.1070 -12.4066 -12.4066 -11.5830 -11.5830 -11.4052 -11.4052 -10.7954 -10.7954 -10.7390 -10.7390 -10.7266 -10.7266 -10.0328 -10.0328 -2.5083 -2.5083 -2.5065 -2.5065 0.7681 0.7681 0.8007 0.8007 1.4385 1.4385 2.3879 2.3879 2.4153 2.4153 2.8802 2.8802 3.2470 3.2470 3.9026 3.9026 4.2453 4.2453 4.2460 4.2460 4.8458 4.8458 5.3323 5.3323 5.3342 5.3342 5.7834 5.7834 5.7864 5.7864 5.8387 5.8387 9.8277 9.8277 9.8304 9.8304 13.8091 13.8091 13.8911 13.8911 14.0531 14.0531 15.2230 15.2230 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 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 =-0.3333-0.5774 0.3802 ( 3801 PWs) bands (ev): -30.5784 -30.5784 -12.9762 -12.9762 -12.9472 -12.9472 -12.4642 -12.4642 -12.0079 -12.0079 -11.8757 -11.8757 -10.6348 -10.6348 -10.4508 -10.4508 -10.3974 -10.3974 -10.1495 -10.1495 -2.5501 -2.5501 -2.5493 -2.5493 0.7069 0.7069 0.7398 0.7398 1.2862 1.2862 2.4385 2.4385 2.4743 2.4743 2.9063 2.9063 3.2409 3.2409 4.2190 4.2190 4.3541 4.3541 4.3622 4.3622 4.8043 4.8043 5.3220 5.3220 5.3277 5.3277 5.7327 5.7327 5.8106 5.8106 5.8176 5.8176 9.8780 9.8780 9.8806 9.8806 13.6713 13.6713 13.7563 13.7563 14.4118 14.4118 14.7074 14.7074 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 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 6.6520 ev ! total energy = -310.62065177 Ry Harris-Foulkes estimate = -310.62065176 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -74.48984736 Ry hartree contribution = 70.85497306 Ry xc contribution = -80.20115180 Ry ewald contribution = -226.78462567 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CaxAsO3x2.save init_run : 4.54s CPU 17.02s WALL ( 1 calls) electrons : 161.00s CPU 164.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 3.64s WALL ( 1 calls) potinit : 0.34s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 146.60s CPU 148.59s WALL ( 13 calls) sum_band : 11.96s CPU 12.37s WALL ( 13 calls) v_of_rho : 0.26s CPU 1.02s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.24s CPU 0.65s WALL ( 14 calls) newd : 2.07s CPU 2.18s WALL ( 14 calls) mix_rho : 0.38s CPU 1.32s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.25s WALL ( 729 calls) cegterg : 144.11s CPU 145.95s WALL ( 351 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.19s WALL ( 351 calls) addusdens : 0.73s CPU 0.73s WALL ( 13 calls) Called by *egterg: h_psi : 51.01s CPU 52.63s WALL ( 1982 calls) s_psi : 5.73s CPU 5.81s WALL ( 1982 calls) g_psi : 0.11s CPU 0.12s WALL ( 1604 calls) cdiaghg : 63.14s CPU 64.05s WALL ( 1955 calls) cegterg:over : 11.46s CPU 11.02s WALL ( 1604 calls) cegterg:upda : 2.60s CPU 3.06s WALL ( 1604 calls) cegterg:last : 1.24s CPU 1.36s WALL ( 379 calls) Called by h_psi: h_psi:vloc : 37.55s CPU 38.33s WALL ( 1982 calls) h_psi:vnl : 13.40s CPU 14.15s WALL ( 1982 calls) add_vuspsi : 4.19s CPU 4.79s WALL ( 1982 calls) General routines calbec : 11.96s CPU 12.02s WALL ( 2333 calls) fft : 0.60s CPU 1.60s WALL ( 418 calls) ffts : 0.05s CPU 0.04s WALL ( 108 calls) fftw : 41.62s CPU 41.59s WALL ( 337964 calls) interpolate : 0.18s CPU 0.19s WALL ( 108 calls) Parallel routines fft_scatter : 29.15s CPU 28.37s WALL ( 338490 calls) PWSCF : 2m52.84s CPU 3m35.35s WALL This run was terminated on: 6: 5:32 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=