Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 11 3 981 204 35 Max 32 12 4 988 220 40 Sum 1531 559 163 47249 10281 1773 bravais-lattice index = 14 lattice parameter (alat) = 6.2115 a.u. unit-cell volume = 202.7528 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.211529 celldm(2)= 1.000000 celldm(3)= 0.976879 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 0.976879 ) 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 1.023669 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1279586), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.2559172), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.3838757), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.5118343), wk = 0.0015432 k( 6) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0092593 k( 7) = ( 0.0000000 0.1283001 0.1279586), wk = 0.0185185 k( 8) = ( 0.0000000 0.1283001 0.2559172), wk = 0.0185185 k( 9) = ( 0.0000000 0.1283001 0.3838757), wk = 0.0185185 k( 10) = ( 0.0000000 0.1283001 -0.5118343), wk = 0.0092593 k( 11) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.2566001 0.1279586), wk = 0.0185185 k( 13) = ( 0.0000000 0.2566001 0.2559172), wk = 0.0185185 k( 14) = ( 0.0000000 0.2566001 0.3838757), wk = 0.0185185 k( 15) = ( 0.0000000 0.2566001 -0.5118343), wk = 0.0092593 k( 16) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 0.3849002 0.1279586), wk = 0.0185185 k( 18) = ( 0.0000000 0.3849002 0.2559172), wk = 0.0185185 k( 19) = ( 0.0000000 0.3849002 0.3838757), wk = 0.0185185 k( 20) = ( 0.0000000 0.3849002 -0.5118343), wk = 0.0092593 k( 21) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0092593 k( 22) = ( 0.0000000 0.5132002 0.1279586), wk = 0.0185185 k( 23) = ( 0.0000000 0.5132002 0.2559172), wk = 0.0185185 k( 24) = ( 0.0000000 0.5132002 0.3838757), wk = 0.0185185 k( 25) = ( 0.0000000 0.5132002 -0.5118343), wk = 0.0092593 k( 26) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0092593 k( 27) = ( 0.1111111 0.1924501 0.1279586), wk = 0.0185185 k( 28) = ( 0.1111111 0.1924501 0.2559172), wk = 0.0185185 k( 29) = ( 0.1111111 0.1924501 0.3838757), wk = 0.0185185 k( 30) = ( 0.1111111 0.1924501 -0.5118343), wk = 0.0092593 k( 31) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0185185 k( 32) = ( 0.1111111 0.3207501 0.1279586), wk = 0.0370370 k( 33) = ( 0.1111111 0.3207501 0.2559172), wk = 0.0370370 k( 34) = ( 0.1111111 0.3207501 0.3838757), wk = 0.0370370 k( 35) = ( 0.1111111 0.3207501 -0.5118343), wk = 0.0185185 k( 36) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0185185 k( 37) = ( 0.1111111 0.4490502 0.1279586), wk = 0.0370370 k( 38) = ( 0.1111111 0.4490502 0.2559172), wk = 0.0370370 k( 39) = ( 0.1111111 0.4490502 0.3838757), wk = 0.0370370 k( 40) = ( 0.1111111 0.4490502 -0.5118343), wk = 0.0185185 k( 41) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0092593 k( 42) = ( 0.1111111 0.5773503 0.1279586), wk = 0.0185185 k( 43) = ( 0.1111111 0.5773503 0.2559172), wk = 0.0185185 k( 44) = ( 0.1111111 0.5773503 0.3838757), wk = 0.0185185 k( 45) = ( 0.1111111 0.5773503 -0.5118343), wk = 0.0092593 k( 46) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0092593 k( 47) = ( 0.2222222 0.3849002 0.1279586), wk = 0.0185185 k( 48) = ( 0.2222222 0.3849002 0.2559172), wk = 0.0185185 k( 49) = ( 0.2222222 0.3849002 0.3838757), wk = 0.0185185 k( 50) = ( 0.2222222 0.3849002 -0.5118343), wk = 0.0092593 k( 51) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0185185 k( 52) = ( 0.2222222 0.5132002 0.1279586), wk = 0.0370370 k( 53) = ( 0.2222222 0.5132002 0.2559172), wk = 0.0370370 k( 54) = ( 0.2222222 0.5132002 0.3838757), wk = 0.0370370 k( 55) = ( 0.2222222 0.5132002 -0.5118343), wk = 0.0185185 k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 57) = ( 0.3333333 0.5773503 0.1279586), wk = 0.0061728 k( 58) = ( 0.3333333 0.5773503 0.2559172), wk = 0.0061728 k( 59) = ( 0.3333333 0.5773503 0.3838757), wk = 0.0061728 k( 60) = ( 0.3333333 0.5773503 -0.5118343), wk = 0.0030864 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015432 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0092593 k( 7) = ( 0.0000000 0.1111111 0.1250000), wk = 0.0185185 k( 8) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0185185 k( 9) = ( 0.0000000 0.1111111 0.3750000), wk = 0.0185185 k( 10) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0092593 k( 11) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.2222222 0.1250000), wk = 0.0185185 k( 13) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0185185 k( 14) = ( 0.0000000 0.2222222 0.3750000), wk = 0.0185185 k( 15) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0185185 k( 18) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0185185 k( 19) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0185185 k( 20) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 21) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0092593 k( 22) = ( 0.0000000 0.4444444 0.1250000), wk = 0.0185185 k( 23) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0185185 k( 24) = ( 0.0000000 0.4444444 0.3750000), wk = 0.0185185 k( 25) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0092593 k( 26) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0092593 k( 27) = ( 0.1111111 0.1111111 0.1250000), wk = 0.0185185 k( 28) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0185185 k( 29) = ( 0.1111111 0.1111111 0.3750000), wk = 0.0185185 k( 30) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0185185 k( 32) = ( 0.1111111 0.2222222 0.1250000), wk = 0.0370370 k( 33) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0370370 k( 34) = ( 0.1111111 0.2222222 0.3750000), wk = 0.0370370 k( 35) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0185185 k( 36) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0185185 k( 37) = ( 0.1111111 0.3333333 0.1250000), wk = 0.0370370 k( 38) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0370370 k( 39) = ( 0.1111111 0.3333333 0.3750000), wk = 0.0370370 k( 40) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0185185 k( 41) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0092593 k( 42) = ( 0.1111111 0.4444444 0.1250000), wk = 0.0185185 k( 43) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0185185 k( 44) = ( 0.1111111 0.4444444 0.3750000), wk = 0.0185185 k( 45) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0092593 k( 46) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0092593 k( 47) = ( 0.2222222 0.2222222 0.1250000), wk = 0.0185185 k( 48) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0185185 k( 49) = ( 0.2222222 0.2222222 0.3750000), wk = 0.0185185 k( 50) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0092593 k( 51) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0185185 k( 52) = ( 0.2222222 0.3333333 0.1250000), wk = 0.0370370 k( 53) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0370370 k( 54) = ( 0.2222222 0.3333333 0.3750000), wk = 0.0370370 k( 55) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0185185 k( 56) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 57) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0061728 k( 58) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0061728 k( 59) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0061728 k( 60) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0030864 Dense grid: 47249 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 10281 G-vectors FFT dimensions: ( 30, 30, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 26) NL pseudopotentials 0.03 Mb ( 28, 68) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 984) G-vector shells 0.00 Mb ( 495) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 56, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 17.99849, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 53.7 secs per-process dynamical memory: 30.0 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.8 secs total energy = -140.87845845 Ry Harris-Foulkes estimate = -140.89713117 Ry estimated scf accuracy < 0.04826967 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 67.3 secs total energy = -140.88664336 Ry Harris-Foulkes estimate = -140.88709635 Ry estimated scf accuracy < 0.00485721 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 1.6 total cpu time spent up to now is 70.2 secs total energy = -140.88689701 Ry Harris-Foulkes estimate = -140.88692094 Ry estimated scf accuracy < 0.00205365 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.0 total cpu time spent up to now is 73.2 secs total energy = -140.88701031 Ry Harris-Foulkes estimate = -140.88704906 Ry estimated scf accuracy < 0.00009927 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.52E-07, avg # of iterations = 2.7 total cpu time spent up to now is 76.7 secs total energy = -140.88703560 Ry Harris-Foulkes estimate = -140.88704435 Ry estimated scf accuracy < 0.00003713 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 79.6 secs total energy = -140.88704080 Ry Harris-Foulkes estimate = -140.88704062 Ry estimated scf accuracy < 0.00000118 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 2.2 total cpu time spent up to now is 82.9 secs total energy = -140.88704122 Ry Harris-Foulkes estimate = -140.88704106 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-10, avg # of iterations = 2.1 total cpu time spent up to now is 85.9 secs total energy = -140.88704129 Ry Harris-Foulkes estimate = -140.88704123 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 89.0 secs total energy = -140.88704134 Ry Harris-Foulkes estimate = -140.88704130 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 2.1 total cpu time spent up to now is 91.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1279 PWs) bands (ev): -43.8187 -43.8187 -20.4797 -20.4797 -19.8580 -19.8580 -19.7608 -19.7608 -2.2681 -2.2681 10.2169 10.2169 10.2592 10.2592 10.7785 10.7785 11.3491 11.3491 14.7242 14.7242 14.7442 14.7442 16.0236 16.0236 16.0278 16.0278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1280 ( 1268 PWs) bands (ev): -43.8166 -43.8166 -20.4907 -20.4907 -19.8723 -19.8723 -19.7582 -19.7582 -2.0993 -2.0993 9.3157 9.3157 10.3075 10.3075 10.3453 10.3492 12.4653 12.4653 14.2350 14.2388 14.2388 14.2625 16.2715 16.2760 16.2760 16.3025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2559 ( 1274 PWs) bands (ev): -43.8115 -43.8115 -20.5206 -20.5206 -19.9038 -19.9038 -19.7521 -19.7521 -1.6478 -1.6478 7.5439 7.5439 10.5143 10.5143 10.5553 10.5627 13.5957 13.6055 13.6055 13.6269 13.6408 13.6408 16.1689 16.1689 16.1713 16.2031 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 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3839 ( 1292 PWs) bands (ev): -43.8063 -43.8063 -20.5543 -20.5543 -19.9307 -19.9307 -19.7462 -19.7462 -1.1050 -1.1050 6.1336 6.1336 10.6990 10.6990 10.7455 10.7525 13.3355 13.3608 13.3682 13.3682 14.6806 14.6806 15.5932 15.5932 15.6102 15.6328 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 0.9998 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5118 ( 1310 PWs) bands (ev): -43.8042 -43.8042 -20.5695 -20.5695 -19.9407 -19.9407 -19.7438 -19.7438 -0.8379 -0.8379 5.5680 5.5680 10.7587 10.7587 10.8106 10.8106 13.3621 13.3621 13.3926 13.3926 15.1664 15.1664 15.2372 15.2372 15.2726 15.2726 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 0.9998 0.9998 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1261 PWs) bands (ev): -43.8164 -43.8164 -20.4856 -20.4856 -19.8628 -19.8628 -19.7745 -19.7745 -2.1119 -2.1119 9.5563 9.5563 10.2646 10.2646 10.6187 10.6187 11.5686 11.5686 14.6767 14.6767 15.0061 15.0061 15.5963 15.5963 15.8869 15.8869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1280 ( 1265 PWs) bands (ev): -43.8143 -43.8143 -20.4962 -20.4961 -19.8774 -19.8772 -19.7719 -19.7719 -1.9515 -1.9513 9.3259 9.3359 9.6779 9.6858 10.3227 10.3247 12.4224 12.4247 14.2072 14.2194 14.5031 14.5153 15.9628 15.9790 16.2123 16.2267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2559 ( 1272 PWs) bands (ev): -43.8092 -43.8092 -20.5244 -20.5241 -19.9090 -19.9087 -19.7655 -19.7655 -1.5242 -1.5238 7.6380 7.6401 9.9349 9.9362 10.4386 10.4421 13.1082 13.1179 13.6664 13.6798 14.2173 14.2202 16.0150 16.0275 16.2951 16.3103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3839 ( 1284 PWs) bands (ev): -43.8041 -43.8041 -20.5563 -20.5561 -19.9362 -19.9359 -19.7592 -19.7591 -1.0153 -1.0149 6.2832 6.2842 10.2016 10.2035 10.5115 10.5146 13.1368 13.1487 13.5063 13.5161 14.8169 14.8246 15.5312 15.5329 15.8957 15.9064 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 0.1022 0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5118 ( 1300 PWs) bands (ev): -43.8020 -43.8020 -20.5707 -20.5707 -19.9461 -19.9461 -19.7566 -19.7566 -0.7675 -0.7675 5.7443 5.7443 10.3079 10.3079 10.5253 10.5253 13.1554 13.1554 13.5553 13.5553 15.1537 15.1537 15.2678 15.2678 15.6194 15.6194 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1278 PWs) bands (ev): -43.8105 -43.8105 -20.5027 -20.5027 -19.8791 -19.8791 -19.8046 -19.8046 -1.6830 -1.6830 8.2359 8.2359 10.2658 10.2658 10.3367 10.3367 11.8624 11.8624 14.5366 14.5366 15.0082 15.0082 15.6189 15.6189 15.6563 15.6563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1280 ( 1284 PWs) bands (ev): -43.8084 -43.8084 -20.5119 -20.5112 -19.8932 -19.8923 -19.8026 -19.8024 -1.5469 -1.5458 8.3367 8.3493 9.3752 9.3847 10.2909 10.2926 12.2969 12.3006 14.2159 14.2269 14.9297 14.9339 15.6912 15.7018 16.0436 16.0556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2559 ( 1280 PWs) bands (ev): -43.8034 -43.8034 -20.5357 -20.5348 -19.9241 -19.9228 -19.7964 -19.7962 -1.1879 -1.1861 7.8204 7.8361 8.7314 8.7417 10.1870 10.1894 12.7178 12.7270 13.9403 13.9514 14.6852 14.6938 15.9489 15.9491 16.4626 16.4754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3839 ( 1290 PWs) bands (ev): -43.7984 -43.7984 -20.5631 -20.5624 -19.9510 -19.9502 -19.7896 -19.7895 -0.7714 -0.7700 6.6622 6.6670 9.0588 9.0590 10.0514 10.0530 12.7903 12.7999 13.9663 13.9737 14.9327 14.9570 15.6771 15.6951 16.4859 16.4947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.5118 ( 1278 PWs) bands (ev): -43.7963 -43.7963 -20.5750 -20.5750 -19.9605 -19.9605 -19.7866 -19.7866 -0.5743 -0.5743 6.2021 6.2021 9.2106 9.2106 9.9886 9.9886 12.7774 12.7774 14.0513 14.0513 15.1815 15.1815 15.4508 15.4508 16.3970 16.3970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1278 PWs) bands (ev): -43.8038 -43.8038 -20.5246 -20.5246 -19.9052 -19.9052 -19.8272 -19.8272 -1.1154 -1.1154 6.9494 6.9494 9.9718 9.9718 10.3656 10.3656 11.8607 11.8607 14.3841 14.3841 15.0269 15.0269 15.5310 15.5310 16.2350 16.2350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1280 ( 1283 PWs) bands (ev): -43.8017 -43.8017 -20.5321 -20.5309 -19.9168 -19.9150 -19.8280 -19.8275 -1.0141 -1.0117 7.0602 7.0712 9.3496 9.3550 10.2230 10.2244 12.1449 12.1494 14.3630 14.3734 15.0925 15.1068 15.8220 15.8308 15.9624 15.9685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2559 ( 1284 PWs) bands (ev): -43.7969 -43.7969 -20.5512 -20.5495 -19.9442 -19.9417 -19.8252 -19.8246 -0.7508 -0.7471 7.2917 7.3171 8.2888 8.3047 9.9074 9.9090 12.5432 12.5526 14.4520 14.4625 14.8630 14.8851 16.0938 16.1117 16.4073 16.4200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3839 ( 1280 PWs) bands (ev): -43.7920 -43.7920 -20.5732 -20.5720 -19.9695 -19.9678 -19.8193 -19.8189 -0.4564 -0.4535 7.0293 7.0451 7.9801 7.9882 9.6213 9.6223 12.6674 12.6765 14.6369 14.6433 15.0007 15.0294 16.0036 16.0320 16.9149 16.9234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5118 ( 1282 PWs) bands (ev): -43.7899 -43.7899 -20.5829 -20.5829 -19.9785 -19.9785 -19.8163 -19.8163 -0.3217 -0.3217 6.7330 6.7330 8.0880 8.0880 9.5103 9.5103 12.6422 12.6422 14.7363 14.7363 15.4522 15.4522 15.6028 15.6028 17.1182 17.1182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1276 PWs) bands (ev): -43.7994 -43.7994 -20.5405 -20.5405 -19.9255 -19.9255 -19.8366 -19.8366 -0.6733 -0.6733 6.1261 6.1261 9.8011 9.8011 10.3787 10.3787 11.6748 11.6748 14.2882 14.2882 15.4879 15.4879 15.5241 15.5241 16.5866 16.5866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1280 ( 1287 PWs) bands (ev): -43.7974 -43.7974 -20.5469 -20.5453 -19.9353 -19.9328 -19.8396 -19.8390 -0.6025 -0.5987 6.2505 6.2621 9.3082 9.3117 10.1639 10.1650 12.0045 12.0095 14.5494 14.5608 15.2904 15.3141 15.6403 15.6508 16.2902 16.3065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2559 ( 1292 PWs) bands (ev): -43.7926 -43.7926 -20.5630 -20.5607 -19.9592 -19.9558 -19.8401 -19.8393 -0.4195 -0.4140 6.5751 6.5955 8.3993 8.4063 9.7327 9.7339 12.5529 12.5630 14.9063 14.9371 14.9923 15.0102 16.1425 16.1550 16.2225 16.2458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3839 ( 1289 PWs) bands (ev): -43.7877 -43.7877 -20.5817 -20.5800 -19.9826 -19.9803 -19.8358 -19.8353 -0.2208 -0.2168 6.9237 6.9472 7.6551 7.6678 9.3764 9.3772 12.8084 12.8175 15.0713 15.1030 15.2315 15.2403 16.1331 16.1698 17.0007 17.0103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5118 ( 1280 PWs) bands (ev): -43.7857 -43.7857 -20.5896 -20.5896 -19.9908 -19.9908 -19.8331 -19.8331 -0.1317 -0.1317 7.0720 7.0720 7.3975 7.3975 9.2439 9.2439 12.8047 12.8047 15.3036 15.3036 15.6605 15.6605 15.7637 15.7637 17.5198 17.5198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1269 PWs) bands (ev): -43.8123 -43.8123 -20.4981 -20.4963 -19.8736 -19.8724 -19.7986 -19.7954 -1.8194 -1.8182 8.6587 8.6617 10.1872 10.1952 10.3805 10.3806 11.8507 11.8510 14.5370 14.5446 15.0883 15.1026 15.4798 15.4862 15.7104 15.7278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1280 ( 1272 PWs) bands (ev): -43.8102 -43.8102 -20.5074 -20.5057 -19.8878 -19.8864 -19.7960 -19.7929 -1.6750 -1.6738 8.7803 8.7850 9.3474 9.3589 10.1969 10.2115 12.4006 12.4105 14.1082 14.1269 14.9236 14.9388 15.6382 15.6592 16.1291 16.1460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2559 ( 1282 PWs) bands (ev): -43.8052 -43.8052 -20.5324 -20.5310 -19.9193 -19.9178 -19.7894 -19.7866 -1.2939 -1.2924 7.7945 7.8004 9.0916 9.0999 10.1680 10.1810 12.8873 12.9077 13.7251 13.7514 14.6864 14.6923 15.8353 15.8509 16.4819 16.4975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.3839 ( 1281 PWs) bands (ev): -43.8001 -43.8001 -20.5610 -20.5599 -19.9464 -19.9450 -19.7823 -19.7799 -0.8480 -0.8469 6.5502 6.5534 9.4190 9.4337 10.1086 10.1269 12.8900 12.9038 13.7952 13.8091 15.0055 15.0179 15.4909 15.4958 16.3756 16.3875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.5118 ( 1284 PWs) bands (ev): -43.7980 -43.7980 -20.5739 -20.5730 -19.9564 -19.9552 -19.7793 -19.7771 -0.6351 -0.6351 6.0613 6.0631 9.5514 9.5728 10.0814 10.1067 12.8631 12.8661 13.8966 13.9018 15.1348 15.1448 15.4000 15.4020 16.1941 16.1991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1275 PWs) bands (ev): -43.8060 -43.8060 -20.5190 -20.5143 -19.8930 -19.8921 -19.8280 -19.8218 -1.3173 -1.3140 7.5111 7.5112 9.9318 9.9414 10.0850 10.0861 12.1974 12.2010 14.3085 14.3179 14.6962 14.7078 15.6392 15.6550 16.1689 16.1795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1280 ( 1280 PWs) bands (ev): -43.8039 -43.8039 -20.5264 -20.5220 -19.9057 -19.9038 -19.8273 -19.8208 -1.2023 -1.1989 7.6324 7.6405 9.3056 9.3309 9.9071 9.9350 12.4749 12.4880 14.0524 14.0744 15.1111 15.1281 15.6603 15.6633 16.1289 16.1425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2559 ( 1280 PWs) bands (ev): -43.7990 -43.7990 -20.5465 -20.5428 -19.9354 -19.9325 -19.8222 -19.8158 -0.9033 -0.9000 7.8021 7.8332 8.1850 8.2136 9.7380 9.7555 12.7397 12.7567 14.0655 14.0894 15.0672 15.0817 15.7890 15.8087 16.5841 16.6015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3839 ( 1284 PWs) bands (ev): -43.7941 -43.7941 -20.5702 -20.5674 -19.9622 -19.9593 -19.8151 -19.8094 -0.5645 -0.5623 6.9517 6.9604 8.3589 8.3733 9.5936 9.6137 12.7036 12.7148 14.3708 14.3844 15.1403 15.1655 15.6833 15.7053 16.8944 16.9062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5118 ( 1288 PWs) bands (ev): -43.7920 -43.7920 -20.5810 -20.5786 -19.9722 -19.9695 -19.8120 -19.8066 -0.4077 -0.4076 6.5571 6.5623 8.4876 8.5071 9.5552 9.5810 12.6437 12.6458 14.5171 14.5249 15.3050 15.3176 15.5509 15.5537 16.9433 16.9476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1280 PWs) bands (ev): -43.8004 -43.8004 -20.5391 -20.5316 -19.9160 -19.9136 -19.8450 -19.8391 -0.7969 -0.7910 6.5407 6.5452 9.6505 9.6587 9.8697 9.8719 12.3384 12.3466 14.1091 14.1194 14.8594 14.8630 15.6258 15.6390 16.7290 16.7408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1280 ( 1284 PWs) bands (ev): -43.7984 -43.7984 -20.5449 -20.5379 -19.9249 -19.9230 -19.8476 -19.8402 -0.7154 -0.7094 6.6662 6.6772 9.2532 9.2811 9.6309 9.6612 12.4776 12.4879 14.2361 14.2559 15.1634 15.1779 15.6104 15.6233 16.4289 16.4418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2559 ( 1288 PWs) bands (ev): -43.7936 -43.7936 -20.5610 -20.5551 -19.9509 -19.9475 -19.8467 -19.8381 -0.5070 -0.5016 6.9647 6.9850 8.3158 8.3320 9.3827 9.3989 12.7116 12.7234 14.6255 14.6483 15.1913 15.2149 15.8401 15.8614 16.5170 16.5387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3839 ( 1285 PWs) bands (ev): -43.7887 -43.7887 -20.5803 -20.5758 -19.9762 -19.9726 -19.8409 -19.8328 -0.2787 -0.2753 7.1241 7.1498 7.6484 7.6685 9.2197 9.2380 12.7857 12.7950 15.0473 15.0651 15.2316 15.2570 15.9191 15.9479 17.0812 17.0964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.5118 ( 1280 PWs) bands (ev): -43.7867 -43.7867 -20.5892 -20.5853 -19.9858 -19.9825 -19.8379 -19.8301 -0.1758 -0.1757 6.9883 6.9970 7.6003 7.6163 9.1866 9.2104 12.7523 12.7529 15.2210 15.2305 15.5871 15.6083 15.6404 15.6495 17.4471 17.4511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1278 PWs) bands (ev): -43.7982 -43.7982 -20.5475 -20.5389 -19.9268 -19.9225 -19.8498 -19.8444 -0.5611 -0.5537 6.1461 6.1528 9.5300 9.5374 9.7940 9.7964 12.3386 12.3483 14.0310 14.0416 15.2268 15.2289 15.4585 15.4717 16.9376 16.9499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1280 ( 1289 PWs) bands (ev): -43.7962 -43.7962 -20.5527 -20.5446 -19.9340 -19.9311 -19.8538 -19.8467 -0.4961 -0.4888 6.2771 6.2894 9.2457 9.2475 9.5272 9.5347 12.4424 12.4508 14.4053 14.4221 15.2977 15.3138 15.4356 15.4542 16.6187 16.6271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2559 ( 1293 PWs) bands (ev): -43.7914 -43.7914 -20.5672 -20.5605 -19.9575 -19.9540 -19.8551 -19.8461 -0.3314 -0.3249 6.6003 6.6196 8.4066 8.4149 9.2407 9.2497 12.7352 12.7446 14.9837 15.0157 15.2428 15.2668 15.7319 15.7506 16.4772 16.5013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.3839 ( 1287 PWs) bands (ev): -43.7866 -43.7866 -20.5848 -20.5796 -19.9818 -19.9781 -19.8502 -19.8413 -0.1532 -0.1492 6.9320 6.9560 7.6377 7.6536 9.0834 9.1004 12.9271 12.9352 15.2258 15.2567 15.4710 15.4775 15.9582 15.9847 17.0307 17.0487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.5118 ( 1276 PWs) bands (ev): -43.7846 -43.7846 -20.5929 -20.5884 -19.9911 -19.9878 -19.8473 -19.8388 -0.0735 -0.0733 7.1513 7.1596 7.2588 7.2717 9.0568 9.0799 12.9325 12.9329 15.5558 15.5576 15.6608 15.6804 15.7651 15.7730 17.5859 17.5902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1283 PWs) bands (ev): -43.8008 -43.8008 -20.5379 -20.5275 -19.9067 -19.9045 -19.8549 -19.8453 -0.8494 -0.8413 6.9103 6.9161 9.0641 9.0738 9.9100 9.9127 12.8440 12.8525 13.9490 13.9618 14.3836 14.3888 15.6581 15.6740 16.8919 16.9068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1280 ( 1280 PWs) bands (ev): -43.7988 -43.7988 -20.5437 -20.5340 -19.9160 -19.9148 -19.8570 -19.8451 -0.7637 -0.7561 7.0517 7.0590 8.8983 8.9298 9.4309 9.4656 12.9194 12.9399 13.8711 13.9007 14.9924 15.0077 15.6540 15.6687 16.6104 16.6227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2559 ( 1281 PWs) bands (ev): -43.7940 -43.7940 -20.5599 -20.5521 -19.9448 -19.9403 -19.8539 -19.8408 -0.5438 -0.5381 7.3851 7.3946 8.1256 8.1504 9.0327 9.0639 12.8946 12.9102 14.3933 14.4182 15.4059 15.4137 15.6635 15.6808 16.6499 16.6667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.3839 ( 1284 PWs) bands (ev): -43.7891 -43.7891 -20.5796 -20.5734 -19.9717 -19.9664 -19.8465 -19.8344 -0.3011 -0.2982 7.2849 7.2984 7.6532 7.6727 9.0175 9.0478 12.8061 12.8160 15.0024 15.0212 15.4271 15.4430 15.6603 15.6760 17.1321 17.1474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.5118 ( 1294 PWs) bands (ev): -43.7871 -43.7871 -20.5888 -20.5834 -19.9820 -19.9767 -19.8430 -19.8316 -0.1915 -0.1913 6.9544 6.9664 7.7204 7.7468 9.0892 9.1264 12.7411 12.7422 15.2302 15.2447 15.5045 15.5262 15.6145 15.6218 17.4344 17.4392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1289 PWs) bands (ev): -43.7975 -43.7975 -20.5505 -20.5361 -19.9173 -19.9094 -19.8711 -19.8629 -0.5032 -0.4908 6.5779 6.5918 8.4169 8.4223 9.8235 9.8270 13.2679 13.2830 13.7002 13.7143 14.5605 14.5617 15.2880 15.3034 17.3841 17.4014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1280 ( 1288 PWs) bands (ev): -43.7955 -43.7955 -20.5553 -20.5419 -19.9217 -19.9197 -19.8769 -19.8635 -0.4407 -0.4296 6.7205 6.7343 8.3731 8.3818 9.3458 9.3558 13.0650 13.0753 14.1616 14.1805 14.8902 14.9038 15.3671 15.3855 17.0587 17.0715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2559 ( 1288 PWs) bands (ev): -43.7907 -43.7907 -20.5692 -20.5583 -19.9486 -19.9431 -19.8766 -19.8592 -0.2816 -0.2739 7.0088 7.0244 8.2393 8.2727 8.5123 8.5486 13.0153 13.0236 14.8639 14.8826 15.3493 15.3585 15.6571 15.6610 16.7137 16.7243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.3839 ( 1288 PWs) bands (ev): -43.7859 -43.7859 -20.5863 -20.5777 -19.9758 -19.9690 -19.8686 -19.8523 -0.1080 -0.1047 7.1454 7.1742 7.5507 7.5718 8.6535 8.6865 13.0669 13.0734 15.3768 15.3924 15.6270 15.6386 15.8708 15.8824 17.0058 17.0266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.5118 ( 1288 PWs) bands (ev): -43.7839 -43.7839 -20.5944 -20.5868 -19.9862 -19.9793 -19.8646 -19.8492 -0.0304 -0.0302 7.1919 7.1983 7.2352 7.2386 8.8303 8.8698 13.0773 13.0786 15.5657 15.5683 15.6929 15.7065 15.9617 15.9863 17.5825 17.5882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1299 PWs) bands (ev): -43.7963 -43.7963 -20.5546 -20.5373 -19.9123 -19.8971 -19.8876 -19.8835 -0.3840 -0.3687 6.9255 6.9590 7.5934 7.6049 9.8185 9.8227 13.5194 13.5352 13.9600 13.9997 14.4773 14.4858 14.6989 14.7315 17.6782 17.6975 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 0.0416 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1280 ( 1302 PWs) bands (ev): -43.7943 -43.7943 -20.5592 -20.5432 -19.9118 -19.9074 -19.9022 -19.8799 -0.3294 -0.3160 7.1435 7.1780 7.5126 7.5278 9.3298 9.3359 13.2786 13.2788 14.5037 14.5219 14.6027 14.6123 15.0256 15.0547 17.3705 17.3854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2559 ( 1284 PWs) bands (ev): -43.7895 -43.7895 -20.5720 -20.5591 -19.9444 -19.9348 -19.8952 -19.8711 -0.1895 -0.1809 7.3201 7.3430 7.7151 7.7533 8.3708 8.3826 13.1769 13.1789 14.9313 14.9362 15.3932 15.4033 15.5353 15.5507 16.8850 16.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3839 ( 1287 PWs) bands (ev): -43.7848 -43.7848 -20.5884 -20.5782 -19.9734 -19.9641 -19.8833 -19.8625 -0.0361 -0.0331 7.1315 7.1619 7.5759 7.5958 8.3761 8.4182 13.2594 13.2620 15.3047 15.3074 15.7357 15.7455 16.4133 16.4141 16.6349 16.6623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5118 ( 1296 PWs) bands (ev): -43.7828 -43.7828 -20.5963 -20.5871 -19.9844 -19.9753 -19.8783 -19.8590 0.0323 0.0326 7.0541 7.0881 7.2752 7.2991 8.6871 8.7318 13.3252 13.3284 15.4752 15.4777 15.7240 15.7422 16.6101 16.6489 17.5679 17.5874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.4767 ev ! total energy = -140.88704138 Ry Harris-Foulkes estimate = -140.88704134 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -40.15887579 Ry hartree contribution = 28.10540284 Ry xc contribution = -23.82373140 Ry ewald contribution = -105.00982586 Ry smearing contrib. (-TS) = -0.00001116 Ry convergence has been achieved in 10 iterations Writing output data file TiS.save init_run : 6.80s CPU 23.41s WALL ( 1 calls) electrons : 35.23s CPU 38.85s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.98s WALL ( 1 calls) potinit : 0.41s CPU 2.43s WALL ( 1 calls) Called by electrons: c_bands : 27.55s CPU 28.19s WALL ( 11 calls) sum_band : 5.46s CPU 5.85s WALL ( 11 calls) v_of_rho : 0.18s CPU 1.20s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.17s CPU 0.69s WALL ( 11 calls) newd : 1.49s CPU 2.17s WALL ( 11 calls) mix_rho : 0.43s CPU 1.52s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 1380 calls) cegterg : 26.08s CPU 26.16s WALL ( 660 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.68s WALL ( 660 calls) addusdens : 0.59s CPU 0.59s WALL ( 11 calls) Called by *egterg: h_psi : 16.04s CPU 17.25s WALL ( 2128 calls) s_psi : 1.57s CPU 1.67s WALL ( 2128 calls) g_psi : 0.01s CPU 0.02s WALL ( 1408 calls) cdiaghg : 4.53s CPU 4.50s WALL ( 2008 calls) cegterg:over : 1.77s CPU 1.47s WALL ( 1408 calls) cegterg:upda : 0.05s CPU 0.21s WALL ( 1408 calls) cegterg:last : 0.01s CPU 0.08s WALL ( 660 calls) Called by h_psi: h_psi:vloc : 13.23s CPU 13.89s WALL ( 2128 calls) h_psi:vnl : 2.80s CPU 3.33s WALL ( 2128 calls) add_vuspsi : 0.58s CPU 1.20s WALL ( 2128 calls) General routines calbec : 3.04s CPU 2.58s WALL ( 2788 calls) fft : 1.03s CPU 2.55s WALL ( 335 calls) ffts : 0.09s CPU 0.17s WALL ( 88 calls) fftw : 15.32s CPU 16.07s WALL ( 194228 calls) interpolate : 0.27s CPU 0.36s WALL ( 88 calls) Parallel routines fft_scatter : 11.82s CPU 12.32s WALL ( 194651 calls) PWSCF : 0m48.64s CPU 1m37.63s WALL This run was terminated on: 17:31: 7 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=