Program PWSCF v.5.1.1 starts on 27Jul2015 at 14: 9:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 23 6 1708 819 124 Max 39 24 7 1715 836 133 Sum 1237 757 223 54799 26513 4151 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 556.1348 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 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)= 7.445520 celldm(2)= 1.000000 celldm(3)= 1.555838 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 1.555838 ) 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 0.642741 ) 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 La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) La 3.00 138.90550 La( 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 [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 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 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1606852), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3213703), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1606852), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3213703), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1606852), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3213703), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1606852), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3213703), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1606852), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3213703), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1606852), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3213703), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1606852), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3213703), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1606852), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3213703), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1606852), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1606852), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1606852), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1606852), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 54799 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 26513 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 208, 32) NL pseudopotentials 0.16 Mb ( 104, 102) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1715) G-vector shells 0.01 Mb ( 799) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 208, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 23.98280, renormalised to 24.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 30.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -107.79434379 Ry Harris-Foulkes estimate = -108.64369528 Ry estimated scf accuracy < 1.94925594 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.12E-03, avg # of iterations = 1.5 total cpu time spent up to now is 6.9 secs total energy = -107.97758386 Ry Harris-Foulkes estimate = -108.04103988 Ry estimated scf accuracy < 0.14504916 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 4.0 total cpu time spent up to now is 10.0 secs total energy = -108.05626969 Ry Harris-Foulkes estimate = -108.23262473 Ry estimated scf accuracy < 0.34176474 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 4.1 total cpu time spent up to now is 12.7 secs total energy = -108.17169516 Ry Harris-Foulkes estimate = -108.19345509 Ry estimated scf accuracy < 0.13202024 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 1.3 total cpu time spent up to now is 14.1 secs total energy = -108.14808278 Ry Harris-Foulkes estimate = -108.17440514 Ry estimated scf accuracy < 0.06794821 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 3.2 total cpu time spent up to now is 16.2 secs total energy = -108.16775665 Ry Harris-Foulkes estimate = -108.16797975 Ry estimated scf accuracy < 0.00859116 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18.1 secs total energy = -108.16865892 Ry Harris-Foulkes estimate = -108.16908427 Ry estimated scf accuracy < 0.00741079 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 19.5 secs total energy = -108.16688401 Ry Harris-Foulkes estimate = -108.16885384 Ry estimated scf accuracy < 0.00623115 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 1.4 total cpu time spent up to now is 21.0 secs total energy = -108.16720004 Ry Harris-Foulkes estimate = -108.16741082 Ry estimated scf accuracy < 0.00107047 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 5.2 total cpu time spent up to now is 24.1 secs total energy = -108.16793010 Ry Harris-Foulkes estimate = -108.16793884 Ry estimated scf accuracy < 0.00015578 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.49E-07, avg # of iterations = 5.4 total cpu time spent up to now is 26.1 secs total energy = -108.16793670 Ry Harris-Foulkes estimate = -108.16794634 Ry estimated scf accuracy < 0.00012862 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-07, avg # of iterations = 3.0 total cpu time spent up to now is 27.8 secs total energy = -108.16792177 Ry Harris-Foulkes estimate = -108.16795519 Ry estimated scf accuracy < 0.00011972 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-07, avg # of iterations = 2.2 total cpu time spent up to now is 29.4 secs total energy = -108.16792598 Ry Harris-Foulkes estimate = -108.16793104 Ry estimated scf accuracy < 0.00003525 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 5.8 total cpu time spent up to now is 31.9 secs total energy = -108.16794009 Ry Harris-Foulkes estimate = -108.16794080 Ry estimated scf accuracy < 0.00001529 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-08, avg # of iterations = 3.5 total cpu time spent up to now is 33.6 secs total energy = -108.16793783 Ry Harris-Foulkes estimate = -108.16794150 Ry estimated scf accuracy < 0.00001197 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 4.0 total cpu time spent up to now is 35.6 secs total energy = -108.16794014 Ry Harris-Foulkes estimate = -108.16794066 Ry estimated scf accuracy < 0.00000204 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.49E-09, avg # of iterations = 4.8 total cpu time spent up to now is 37.9 secs total energy = -108.16794050 Ry Harris-Foulkes estimate = -108.16794073 Ry estimated scf accuracy < 0.00000062 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 4.7 total cpu time spent up to now is 40.4 secs total energy = -108.16794091 Ry Harris-Foulkes estimate = -108.16794086 Ry estimated scf accuracy < 0.00000029 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.4 total cpu time spent up to now is 42.3 secs total energy = -108.16794092 Ry Harris-Foulkes estimate = -108.16794096 Ry estimated scf accuracy < 0.00000063 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.7 total cpu time spent up to now is 43.9 secs total energy = -108.16794069 Ry Harris-Foulkes estimate = -108.16794096 Ry estimated scf accuracy < 0.00000069 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.8 total cpu time spent up to now is 45.8 secs total energy = -108.16794079 Ry Harris-Foulkes estimate = -108.16794080 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 5.5 total cpu time spent up to now is 48.8 secs total energy = -108.16794084 Ry Harris-Foulkes estimate = -108.16794083 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.4 total cpu time spent up to now is 50.3 secs total energy = -108.16794082 Ry Harris-Foulkes estimate = -108.16794084 Ry estimated scf accuracy < 0.00000005 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.1 total cpu time spent up to now is 52.0 secs total energy = -108.16794083 Ry Harris-Foulkes estimate = -108.16794083 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 3.8 total cpu time spent up to now is 53.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3357 PWs) bands (ev): -11.2346 -11.2346 -10.4383 -10.4383 -10.3631 -10.3631 2.2427 2.2427 2.2473 2.2473 2.6044 2.6044 2.7613 2.7613 2.7893 2.7893 2.8004 2.8004 4.4287 4.4287 4.4920 4.4920 5.0272 5.0272 8.6088 8.6088 8.6199 8.6199 9.0425 9.0425 10.3578 10.3586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1607 ( 3350 PWs) bands (ev): -11.1381 -11.1381 -10.5323 -10.5323 -10.3381 -10.3381 1.9508 1.9508 1.9682 1.9682 1.9703 1.9703 3.1438 3.1438 3.1711 3.1711 3.4595 3.4595 4.3365 4.3365 4.4173 4.4173 4.6008 4.6008 8.8494 8.8494 8.8811 8.8811 9.5243 9.5243 10.2900 10.2900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3214 ( 3302 PWs) bands (ev): -11.0011 -11.0011 -10.6560 -10.6560 -10.3237 -10.3237 1.6600 1.6600 1.8068 1.8068 1.8081 1.8081 3.4223 3.4223 3.4274 3.4274 3.8902 3.8902 4.1000 4.1000 4.2482 4.2482 4.3534 4.3534 9.1070 9.1070 9.1759 9.1759 9.8738 9.8738 10.8814 10.8816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3345 PWs) bands (ev): -11.1251 -11.1251 -10.4495 -10.4495 -10.4020 -10.4020 2.2380 2.2380 2.3779 2.3779 2.3898 2.3898 2.8367 2.8367 2.8702 2.8702 3.5993 3.5993 4.0729 4.0729 4.4441 4.4441 4.8278 4.8278 8.6053 8.6053 8.9461 8.9461 9.1253 9.1253 10.3112 10.3112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1607 ( 3329 PWs) bands (ev): -11.0579 -11.0579 -10.5126 -10.5126 -10.3790 -10.3790 1.9961 1.9961 2.2143 2.2143 2.2891 2.2891 2.6429 2.6429 3.2473 3.2473 3.9383 3.9383 4.0949 4.0949 4.1507 4.1507 4.7129 4.7129 8.8404 8.8404 9.2721 9.2721 9.4234 9.4234 10.3318 10.3318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3214 ( 3328 PWs) bands (ev): -10.9507 -10.9507 -10.6140 -10.6140 -10.3587 -10.3587 1.8250 1.8250 1.9702 1.9702 2.1223 2.1223 2.8765 2.8765 3.4172 3.4172 3.6536 3.6536 4.0981 4.0981 4.4474 4.4474 4.6133 4.6133 9.1459 9.1459 9.4086 9.4086 9.6612 9.6612 10.9542 10.9547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3314 PWs) bands (ev): -10.9546 -10.9546 -10.5373 -10.5373 -10.3503 -10.3503 2.1576 2.1576 2.4243 2.4243 2.6824 2.6824 3.2135 3.2135 3.2912 3.2912 3.4786 3.4786 4.3333 4.3333 4.4637 4.4637 4.5622 4.5622 8.2844 8.2844 9.2261 9.2261 9.6491 9.6491 10.6905 10.6906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1607 ( 3313 PWs) bands (ev): -10.9814 -10.9814 -10.4918 -10.4918 -10.3432 -10.3432 2.1255 2.1255 2.4627 2.4627 2.7340 2.7340 2.8412 2.8412 3.0201 3.0201 3.7128 3.7128 4.1606 4.1606 4.4106 4.4106 4.6278 4.6278 8.8380 8.8380 9.4017 9.4017 9.9153 9.9153 10.6669 10.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3214 ( 3318 PWs) bands (ev): -10.9483 -10.9483 -10.4939 -10.4939 -10.3534 -10.3534 2.0761 2.0761 2.2631 2.2631 2.3596 2.3596 2.7535 2.7535 3.2334 3.2334 3.6645 3.6645 4.2162 4.2162 4.6112 4.6112 4.7067 4.7067 8.9783 8.9784 9.7374 9.7374 10.0014 10.0014 11.1468 11.1471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3300 PWs) bands (ev): -10.9780 -10.9780 -10.4673 -10.4673 -10.2878 -10.2878 2.3087 2.3087 2.3825 2.3825 2.5615 2.5615 3.2065 3.2065 3.4909 3.4909 3.8363 3.8363 4.5178 4.5178 4.6515 4.6515 4.6949 4.6949 8.0682 8.0682 9.4157 9.4157 10.1878 10.1878 10.5894 10.5894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1607 ( 3314 PWs) bands (ev): -11.0200 -11.0200 -10.4275 -10.4275 -10.2649 -10.2649 1.8010 1.8010 2.6151 2.6151 2.9071 2.9071 3.0445 3.0445 3.3713 3.3713 3.7036 3.7036 4.2808 4.2808 4.6241 4.6241 4.7635 4.7635 8.6449 8.6449 9.6258 9.6258 10.3466 10.3466 10.6674 10.6674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3214 ( 3314 PWs) bands (ev): -11.0324 -11.0324 -10.3663 -10.3663 -10.2967 -10.2967 1.5120 1.5120 2.6320 2.6320 2.7734 2.7734 3.1094 3.1094 3.2463 3.2463 3.8244 3.8244 4.3823 4.3823 4.5676 4.5676 4.7359 4.7359 8.9855 8.9855 9.8617 9.8617 10.5079 10.5079 11.0127 11.0127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3329 PWs) bands (ev): -10.9776 -10.9776 -10.5239 -10.5239 -10.3777 -10.3777 2.2020 2.2020 2.5384 2.5384 2.6659 2.6659 2.7025 2.7025 3.3181 3.3181 3.8111 3.8111 4.1098 4.1098 4.2655 4.2655 4.6689 4.6689 8.6659 8.6659 8.7235 8.7235 9.6033 9.6033 10.6780 10.6780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1607 ( 3326 PWs) bands (ev): -10.9481 -10.9481 -10.5363 -10.5363 -10.3706 -10.3706 2.1923 2.1923 2.3202 2.3202 2.5309 2.5309 2.7691 2.7691 3.1773 3.1773 3.4933 3.4933 4.3270 4.3270 4.4905 4.4905 4.6465 4.6465 8.8422 8.8422 9.1083 9.1083 9.8705 9.8705 10.7067 10.7068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3214 ( 3324 PWs) bands (ev): -10.9163 -10.9163 -10.5510 -10.5510 -10.3634 -10.3634 2.1067 2.1067 2.2627 2.2627 2.4613 2.4613 2.6164 2.6164 2.9314 2.9314 3.8050 3.8050 4.0578 4.0578 4.6614 4.6614 4.7212 4.7212 9.1770 9.1771 9.3767 9.3767 10.0425 10.0425 10.8555 10.8555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3309 PWs) bands (ev): -10.9267 -10.9267 -10.4901 -10.4901 -10.3387 -10.3387 2.3725 2.3725 2.4697 2.4697 2.7514 2.7514 3.0646 3.0646 3.5478 3.5478 3.6555 3.6555 4.2378 4.2378 4.5136 4.5136 4.6813 4.6813 8.3983 8.3983 9.0484 9.0484 9.8688 9.8688 10.8345 10.8346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1607 ( 3325 PWs) bands (ev): -10.9551 -10.9551 -10.4677 -10.4677 -10.3122 -10.3122 2.1280 2.1280 2.5728 2.5728 2.7370 2.7370 2.9346 2.9346 3.2021 3.2021 3.8909 3.8909 4.1124 4.1124 4.4976 4.4976 4.7780 4.7780 8.9152 8.9152 9.2361 9.2361 10.2392 10.2393 10.6564 10.6564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3214 ( 3324 PWs) bands (ev): -10.9551 -10.9551 -10.4453 -10.4453 -10.3170 -10.3170 1.8970 1.8970 2.4493 2.4493 2.5976 2.5976 2.8526 2.8526 3.4620 3.4620 3.5988 3.5988 4.3210 4.3210 4.6150 4.6150 4.7814 4.7814 9.0848 9.0848 9.6624 9.6624 10.3906 10.3906 10.9060 10.9063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3308 PWs) bands (ev): -10.9576 -10.9576 -10.4364 -10.4364 -10.3056 -10.3056 2.3374 2.3374 2.5617 2.5617 2.7937 2.7937 3.1591 3.1591 3.5002 3.5002 3.6576 3.6576 4.4467 4.4467 4.6398 4.6398 4.7658 4.7658 8.2656 8.2656 9.4067 9.4068 9.6057 9.6057 10.6796 10.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1607 ( 3322 PWs) bands (ev): -10.9765 -10.9765 -10.4002 -10.4002 -10.3072 -10.3072 1.9258 1.9258 2.4952 2.4952 2.8656 2.8656 3.2098 3.2098 3.4886 3.4886 3.7312 3.7312 4.3640 4.3640 4.5603 4.5603 4.8099 4.8099 8.7000 8.7000 9.6497 9.6497 10.0247 10.0247 10.6525 10.6525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3214 ( 3322 PWs) bands (ev): -10.9933 -10.9933 -10.3628 -10.3628 -10.3121 -10.3121 1.6176 1.6176 2.5140 2.5140 2.8943 2.8943 3.1809 3.1809 3.2382 3.2382 4.1485 4.1485 4.2317 4.2317 4.4039 4.4039 4.8509 4.8509 9.1416 9.1416 9.7972 9.7972 10.3987 10.3987 10.8638 10.8638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3312 PWs) bands (ev): -10.9167 -10.9167 -10.4261 -10.4261 -10.3398 -10.3398 2.4738 2.4738 2.8287 2.8287 2.9008 2.9008 3.0875 3.0875 3.4794 3.4794 3.5686 3.5686 4.2812 4.2812 4.4083 4.4083 4.8592 4.8592 8.6889 8.6889 8.9197 8.9197 9.4251 9.4251 10.8476 10.8478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1607 ( 3325 PWs) bands (ev): -10.9193 -10.9193 -10.4205 -10.4205 -10.3297 -10.3297 2.2391 2.2391 2.4807 2.4807 2.7110 2.7110 3.1756 3.1756 3.5710 3.5710 3.9447 3.9447 4.1699 4.1699 4.3847 4.3847 4.8576 4.8576 8.9073 8.9073 9.4798 9.4798 9.8836 9.8836 10.4938 10.4939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3214 ( 3326 PWs) bands (ev): -10.9218 -10.9218 -10.4146 -10.4146 -10.3199 -10.3199 1.9812 1.9812 2.2351 2.2351 2.7110 2.7110 3.2207 3.2207 3.5920 3.5920 4.0722 4.0722 4.1456 4.1456 4.4045 4.4045 4.8570 4.8570 9.2733 9.2733 9.7205 9.7205 10.3112 10.3112 10.4224 10.4224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1607 ( 3329 PWs) bands (ev): -11.0423 -11.0423 -10.5388 -10.5388 -10.3695 -10.3695 1.9663 1.9663 2.0342 2.0342 2.3901 2.3901 2.8336 2.8336 3.2960 3.2960 3.5229 3.5229 4.0822 4.0822 4.4716 4.4716 4.7659 4.7659 8.8283 8.8283 9.0487 9.0487 9.5256 9.5256 10.6526 10.6527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1607 ( 3313 PWs) bands (ev): -10.9167 -10.9167 -10.5467 -10.5467 -10.3581 -10.3581 2.1401 2.1401 2.2173 2.2173 2.5125 2.5125 2.8533 2.8533 3.2471 3.2471 3.7262 3.7262 4.3931 4.3931 4.5196 4.5196 4.7760 4.7760 8.4079 8.4079 9.6675 9.6675 9.7396 9.7396 10.8796 10.8796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1607 ( 3314 PWs) bands (ev): -10.9943 -10.9943 -10.3980 -10.3980 -10.3240 -10.3240 1.8299 1.8299 2.3827 2.3827 2.6458 2.6458 3.1924 3.1924 3.6020 3.6020 3.7968 3.7968 4.4645 4.4645 4.6170 4.6170 4.7555 4.7555 8.3992 8.3992 9.7725 9.7725 10.2922 10.2922 10.7367 10.7367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1607 ( 3325 PWs) bands (ev): -10.9275 -10.9275 -10.4651 -10.4651 -10.3455 -10.3455 2.1139 2.1139 2.4680 2.4680 2.6119 2.6119 2.8596 2.8596 3.6018 3.6018 3.6551 3.6551 4.3151 4.3151 4.6372 4.6372 4.7364 4.7364 8.5797 8.5797 9.5515 9.5515 10.0462 10.0462 10.9535 10.9548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5653 ev ! total energy = -108.16794083 Ry Harris-Foulkes estimate = -108.16794083 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.77302127 Ry hartree contribution = 38.36207077 Ry xc contribution = -30.67210402 Ry ewald contribution = -71.08488631 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file La2O3.save init_run : 1.47s CPU 1.99s WALL ( 1 calls) electrons : 49.68s CPU 50.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.15s WALL ( 1 calls) potinit : 0.07s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 42.29s CPU 42.79s WALL ( 25 calls) sum_band : 6.33s CPU 6.42s WALL ( 25 calls) v_of_rho : 0.17s CPU 0.22s WALL ( 26 calls) v_h : 0.01s CPU 0.01s WALL ( 26 calls) v_xc : 0.15s CPU 0.18s WALL ( 26 calls) newd : 0.73s CPU 0.74s WALL ( 26 calls) mix_rho : 0.13s CPU 0.19s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 1428 calls) cegterg : 40.46s CPU 40.92s WALL ( 700 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.11s WALL ( 700 calls) addusdens : 0.15s CPU 0.15s WALL ( 25 calls) Called by *egterg: h_psi : 29.85s CPU 31.28s WALL ( 3082 calls) s_psi : 0.85s CPU 0.86s WALL ( 3082 calls) g_psi : 0.04s CPU 0.06s WALL ( 2354 calls) cdiaghg : 6.34s CPU 6.33s WALL ( 3054 calls) cegterg:over : 1.23s CPU 1.18s WALL ( 2354 calls) cegterg:upda : 0.42s CPU 0.48s WALL ( 2354 calls) cegterg:last : 0.21s CPU 0.27s WALL ( 759 calls) Called by h_psi: h_psi:vloc : 27.43s CPU 28.63s WALL ( 3082 calls) h_psi:vnl : 2.41s CPU 2.60s WALL ( 3082 calls) add_vuspsi : 1.13s CPU 1.24s WALL ( 3082 calls) General routines calbec : 1.65s CPU 1.74s WALL ( 3782 calls) fft : 0.40s CPU 0.47s WALL ( 790 calls) ffts : 0.05s CPU 0.04s WALL ( 204 calls) fftw : 31.76s CPU 32.40s WALL ( 286344 calls) interpolate : 0.13s CPU 0.15s WALL ( 204 calls) Parallel routines fft_scatter : 25.84s CPU 22.03s WALL ( 287338 calls) PWSCF : 52.80s CPU 55.98s WALL This run was terminated on: 14:10:49 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=