Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:23:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 20 5 2695 2608 383 Max 22 21 6 2721 2647 412 Sum 757 745 211 97537 94619 14483 bravais-lattice index = 14 lattice parameter (alat) = 5.8086 a.u. unit-cell volume = 976.2529 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.808602 celldm(2)= 1.000000 celldm(3)= 5.751973 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 5.751973 ) 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 0.173853 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.8759866 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.8759866 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.8759866 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.8759866 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.8759866 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.8759866 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.8759866 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.8759866 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.8759866 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.8759866 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.8759866 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.8759866 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0579511), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0579511), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0579511), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0579511), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0579511), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0579511), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0579511), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0579511), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 97537 G-vectors FFT dimensions: ( 36, 36, 200) Smooth grid: 94619 G-vectors FFT dimensions: ( 36, 36, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.27 Mb ( 720, 116) NL pseudopotentials 1.80 Mb ( 360, 328) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2717) G-vector shells 0.01 Mb ( 1222) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.10 Mb ( 720, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 95.32711, renormalised to 96.00000 Starting wfc are 48 randomized atomic wfcs + 68 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 51.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.1 total cpu time spent up to now is 27.0 secs total energy = -762.17015237 Ry Harris-Foulkes estimate = -766.40947247 Ry estimated scf accuracy < 5.24837005 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-03, avg # of iterations = 6.1 total cpu time spent up to now is 43.2 secs total energy = -752.87439888 Ry Harris-Foulkes estimate = -774.89377247 Ry estimated scf accuracy < 117.11193507 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-03, avg # of iterations = 7.3 total cpu time spent up to now is 59.3 secs total energy = -760.23679670 Ry Harris-Foulkes estimate = -771.05363975 Ry estimated scf accuracy < 96.00942308 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-03, avg # of iterations = 4.2 total cpu time spent up to now is 69.1 secs total energy = -765.53142424 Ry Harris-Foulkes estimate = -765.59357018 Ry estimated scf accuracy < 0.25252119 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 8.8 total cpu time spent up to now is 83.2 secs total energy = -765.54611734 Ry Harris-Foulkes estimate = -765.56548848 Ry estimated scf accuracy < 0.07334036 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-05, avg # of iterations = 3.0 total cpu time spent up to now is 90.7 secs total energy = -765.53536414 Ry Harris-Foulkes estimate = -765.55034074 Ry estimated scf accuracy < 0.03225692 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-05, avg # of iterations = 5.7 total cpu time spent up to now is 102.0 secs total energy = -765.54259937 Ry Harris-Foulkes estimate = -765.54361053 Ry estimated scf accuracy < 0.00260271 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.71E-06, avg # of iterations = 11.6 total cpu time spent up to now is 117.6 secs total energy = -765.54301637 Ry Harris-Foulkes estimate = -765.54310558 Ry estimated scf accuracy < 0.00035138 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-07, avg # of iterations = 4.4 total cpu time spent up to now is 126.8 secs total energy = -765.54305632 Ry Harris-Foulkes estimate = -765.54308379 Ry estimated scf accuracy < 0.00006841 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-08, avg # of iterations = 3.4 total cpu time spent up to now is 135.4 secs total energy = -765.54306888 Ry Harris-Foulkes estimate = -765.54306923 Ry estimated scf accuracy < 0.00000105 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 5.7 total cpu time spent up to now is 149.5 secs total energy = -765.54307001 Ry Harris-Foulkes estimate = -765.54307019 Ry estimated scf accuracy < 0.00000058 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 2.6 total cpu time spent up to now is 157.3 secs total energy = -765.54307006 Ry Harris-Foulkes estimate = -765.54307007 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-11, avg # of iterations = 4.2 total cpu time spent up to now is 166.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11873 PWs) bands (ev): -42.9921 -42.9921 -42.9919 -42.9919 -42.9733 -42.9733 -42.9730 -42.9730 -42.8984 -42.8984 -42.8984 -42.8984 -19.7339 -19.7339 -19.7303 -19.7303 -19.6224 -19.6224 -19.6176 -19.6176 -19.4745 -19.4745 -19.4734 -19.4734 -19.0825 -19.0825 -19.0803 -19.0803 -19.0059 -19.0059 -19.0012 -19.0012 -18.8642 -18.8642 -18.8639 -18.8639 -18.8550 -18.8550 -18.8547 -18.8547 -18.8300 -18.8300 -18.8273 -18.8273 -18.7795 -18.7795 -18.7794 -18.7794 1.6152 1.6152 1.7609 1.7609 2.6294 2.6294 3.2174 3.2174 3.6719 3.6719 4.2762 4.2762 7.7687 7.7687 8.4910 8.4910 9.5916 9.5916 10.8855 10.8855 10.8896 10.8896 10.8974 10.8974 10.9016 10.9016 11.0120 11.0120 11.3987 11.3987 12.0935 12.0935 12.0977 12.0977 12.1297 12.1297 12.1343 12.1343 12.5300 12.5300 14.1123 14.1123 14.2790 14.2790 14.2957 14.2957 14.3153 14.3153 14.3348 14.3348 14.3695 14.3695 15.1360 15.1360 15.1406 15.1406 15.2358 15.2358 15.2404 15.2404 15.2847 15.2847 15.2876 15.2876 15.3739 15.3739 15.3782 15.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0580 ( 11795 PWs) bands (ev): -42.9920 -42.9920 -42.9919 -42.9919 -42.9732 -42.9732 -42.9731 -42.9731 -42.8984 -42.8984 -42.8984 -42.8984 -19.7330 -19.7330 -19.7312 -19.7312 -19.6212 -19.6212 -19.6188 -19.6188 -19.4742 -19.4742 -19.4737 -19.4737 -19.0819 -19.0819 -19.0809 -19.0809 -19.0047 -19.0047 -19.0023 -19.0023 -18.8642 -18.8642 -18.8640 -18.8640 -18.8550 -18.8550 -18.8548 -18.8548 -18.8293 -18.8293 -18.8279 -18.8279 -18.7795 -18.7795 -18.7794 -18.7794 1.6454 1.6454 1.7168 1.7168 2.7441 2.7441 3.0102 3.0102 3.8865 3.8865 4.1618 4.1618 7.9101 7.9101 8.2501 8.2501 9.9133 9.9133 10.5149 10.5149 10.8884 10.8884 10.8926 10.8926 10.8944 10.8944 10.8986 10.8986 11.8554 11.8554 12.1025 12.1025 12.1068 12.1068 12.1206 12.1206 12.1251 12.1251 12.3310 12.3310 14.1885 14.1885 14.2878 14.2878 14.2985 14.2985 14.3059 14.3059 14.3224 14.3224 14.3256 14.3256 15.1637 15.1638 15.1678 15.1679 15.2181 15.2181 15.2214 15.2214 15.2976 15.2976 15.3021 15.3021 15.3465 15.3465 15.3511 15.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 11825 PWs) bands (ev): -42.9808 -42.9808 -42.9806 -42.9806 -42.9646 -42.9646 -42.9643 -42.9643 -42.8923 -42.8923 -42.8922 -42.8922 -19.7297 -19.7297 -19.7267 -19.7267 -19.6392 -19.6392 -19.6352 -19.6352 -19.5078 -19.5078 -19.5069 -19.5069 -19.0993 -19.0993 -19.0971 -19.0971 -19.0253 -19.0253 -19.0208 -19.0208 -18.9084 -18.9084 -18.9078 -18.9078 -18.8990 -18.8990 -18.8985 -18.8985 -18.8452 -18.8452 -18.8439 -18.8439 -18.8086 -18.8086 -18.8082 -18.8082 1.9805 1.9805 2.0985 2.0985 2.9495 2.9495 3.3718 3.3718 4.0072 4.0072 4.4130 4.4130 8.2183 8.2183 8.8545 8.8545 9.4086 9.4086 10.3999 10.3999 10.7027 10.7027 11.0057 11.0057 11.0162 11.0162 11.0859 11.0859 11.3093 11.3093 11.3681 11.3681 11.9989 11.9989 12.0246 12.0246 12.0515 12.0515 12.4172 12.4172 13.6249 13.6249 13.7524 13.7524 13.8816 13.8816 14.0914 14.0914 14.4578 14.4578 14.5717 14.5717 14.5770 14.5770 14.8060 14.8060 14.8836 14.8836 15.1258 15.1258 15.2324 15.2324 15.4081 15.4081 15.5480 15.5480 15.6167 15.6167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.1747 0.1747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.0580 ( 11818 PWs) bands (ev): -42.9808 -42.9808 -42.9807 -42.9807 -42.9645 -42.9645 -42.9644 -42.9644 -42.8923 -42.8923 -42.8922 -42.8922 -19.7290 -19.7290 -19.7275 -19.7275 -19.6382 -19.6382 -19.6362 -19.6362 -19.5076 -19.5076 -19.5072 -19.5072 -19.0988 -19.0988 -19.0976 -19.0976 -19.0241 -19.0241 -19.0219 -19.0219 -18.9082 -18.9082 -18.9079 -18.9079 -18.8988 -18.8988 -18.8986 -18.8986 -18.8449 -18.8449 -18.8443 -18.8443 -18.8085 -18.8085 -18.8083 -18.8083 2.0056 2.0056 2.0638 2.0638 3.0398 3.0398 3.2410 3.2410 4.1370 4.1370 4.3308 4.3308 8.3296 8.3296 8.6148 8.6148 9.6977 9.6977 10.1308 10.1308 10.8523 10.8523 11.0064 11.0064 11.0105 11.0105 11.0150 11.0150 11.3343 11.3343 11.3623 11.3623 12.0311 12.0311 12.0447 12.0447 12.1086 12.1086 12.3159 12.3159 13.6513 13.6513 13.7125 13.7125 13.9418 13.9418 14.0442 14.0442 14.4807 14.4807 14.5367 14.5367 14.6281 14.6281 14.7413 14.7413 14.9440 14.9440 15.0586 15.0586 15.3142 15.3142 15.4670 15.4670 15.4709 15.4709 15.5702 15.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.7988 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 11786 PWs) bands (ev): -42.9548 -42.9548 -42.9546 -42.9546 -42.9450 -42.9450 -42.9448 -42.9448 -42.8791 -42.8791 -42.8791 -42.8791 -19.7327 -19.7327 -19.7310 -19.7310 -19.6877 -19.6877 -19.6855 -19.6855 -19.5966 -19.5966 -19.5960 -19.5960 -19.1314 -19.1314 -19.1292 -19.1292 -19.0759 -19.0759 -19.0725 -19.0725 -19.0025 -19.0025 -19.0018 -19.0018 -18.9598 -18.9598 -18.9592 -18.9592 -18.9154 -18.9154 -18.9146 -18.9146 -18.8348 -18.8348 -18.8339 -18.8339 2.8798 2.8798 2.9284 2.9284 3.5695 3.5695 3.6703 3.6703 4.9840 4.9840 5.0624 5.0624 8.9992 8.9992 9.3857 9.3857 9.5563 9.5563 9.7147 9.7147 9.9951 9.9951 10.3692 10.3692 11.0192 11.0192 11.0766 11.0766 11.0901 11.0901 11.2176 11.2176 11.7100 11.7100 11.8925 11.8925 11.9272 11.9272 11.9927 11.9927 12.1358 12.1358 12.1712 12.1712 12.8377 12.8377 12.8426 12.8426 14.7264 14.7264 14.7976 14.7976 15.0606 15.0606 15.0913 15.0913 15.1281 15.1281 15.2537 15.2537 15.5682 15.5682 15.6391 15.6391 15.7987 15.7987 15.8706 15.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0580 ( 11790 PWs) bands (ev): -42.9548 -42.9548 -42.9546 -42.9546 -42.9450 -42.9450 -42.9448 -42.9448 -42.8791 -42.8791 -42.8791 -42.8791 -19.7323 -19.7323 -19.7314 -19.7314 -19.6871 -19.6871 -19.6860 -19.6860 -19.5964 -19.5964 -19.5962 -19.5962 -19.1309 -19.1309 -19.1298 -19.1298 -19.0750 -19.0750 -19.0733 -19.0733 -19.0023 -19.0023 -19.0020 -19.0020 -18.9597 -18.9597 -18.9593 -18.9593 -18.9152 -18.9152 -18.9148 -18.9148 -18.8346 -18.8346 -18.8342 -18.8342 2.8910 2.8910 2.9152 2.9152 3.5952 3.5952 3.6454 3.6454 5.0041 5.0041 5.0433 5.0433 9.0639 9.0639 9.2334 9.2334 9.6419 9.6419 9.6975 9.6975 10.0945 10.0945 10.2797 10.2797 11.0639 11.0639 11.0806 11.0806 11.0868 11.0868 11.1611 11.1611 11.7766 11.7766 11.9008 11.9008 11.9083 11.9083 11.9187 11.9187 12.1684 12.1684 12.1862 12.1862 12.8334 12.8334 12.8354 12.8354 14.7828 14.7828 14.8444 14.8444 14.9260 14.9260 14.9656 14.9656 15.2975 15.2975 15.3537 15.3537 15.4883 15.4883 15.4973 15.4973 15.8390 15.8390 15.8865 15.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 11812 PWs) bands (ev): -42.9329 -42.9329 -42.9327 -42.9327 -42.9293 -42.9293 -42.9290 -42.9290 -42.8695 -42.8695 -42.8694 -42.8694 -19.7530 -19.7530 -19.7520 -19.7520 -19.7318 -19.7318 -19.7310 -19.7310 -19.6840 -19.6840 -19.6839 -19.6839 -19.1430 -19.1430 -19.1411 -19.1411 -19.1237 -19.1237 -19.1217 -19.1217 -19.0707 -19.0707 -19.0700 -19.0700 -18.9849 -18.9849 -18.9837 -18.9837 -18.9645 -18.9645 -18.9632 -18.9632 -18.8533 -18.8533 -18.8525 -18.8525 3.5417 3.5417 3.5518 3.5518 4.0185 4.0185 4.0379 4.0379 6.5314 6.5314 6.5930 6.5930 8.3996 8.3996 8.4741 8.4741 9.3556 9.3556 9.6086 9.6086 9.9326 9.9326 10.1876 10.1876 10.5876 10.5876 10.7197 10.7197 10.8166 10.8166 10.9016 10.9016 10.9258 10.9258 11.1201 11.1201 11.5663 11.5663 11.7685 11.7685 11.9090 11.9090 11.9729 11.9729 12.1424 12.1424 12.2385 12.2385 15.0241 15.0241 15.0938 15.0938 15.1243 15.1243 15.5064 15.5064 15.5302 15.5302 15.8893 15.8893 15.9022 15.9022 16.1835 16.1835 16.2626 16.2627 16.3852 16.3852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0580 ( 11813 PWs) bands (ev): -42.9328 -42.9328 -42.9327 -42.9327 -42.9292 -42.9292 -42.9291 -42.9291 -42.8695 -42.8695 -42.8694 -42.8694 -19.7527 -19.7527 -19.7522 -19.7522 -19.7316 -19.7316 -19.7312 -19.7312 -19.6840 -19.6840 -19.6840 -19.6840 -19.1425 -19.1425 -19.1416 -19.1416 -19.1232 -19.1232 -19.1222 -19.1222 -19.0705 -19.0705 -19.0702 -19.0702 -18.9846 -18.9846 -18.9840 -18.9840 -18.9642 -18.9642 -18.9635 -18.9635 -18.8531 -18.8531 -18.8527 -18.8527 3.5442 3.5442 3.5492 3.5492 4.0234 4.0234 4.0331 4.0331 6.5464 6.5464 6.5772 6.5772 8.4196 8.4196 8.4569 8.4569 9.3991 9.3991 9.5158 9.5158 10.0234 10.0234 10.1406 10.1406 10.6147 10.6147 10.6724 10.6724 10.8978 10.8978 10.9079 10.9079 10.9196 10.9196 11.0389 11.0389 11.6286 11.6286 11.7254 11.7254 11.9250 11.9250 11.9569 11.9569 12.1684 12.1684 12.2159 12.2159 15.0915 15.0915 15.1095 15.1095 15.1126 15.1126 15.3263 15.3263 15.5966 15.5966 15.7746 15.7746 16.0944 16.0944 16.2356 16.2356 16.2708 16.2708 16.4093 16.4094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 11790 PWs) bands (ev): -42.9622 -42.9622 -42.9619 -42.9619 -42.9505 -42.9505 -42.9502 -42.9502 -42.8827 -42.8827 -42.8826 -42.8826 -19.7293 -19.7293 -19.7272 -19.7272 -19.6716 -19.6716 -19.6688 -19.6688 -19.5681 -19.5681 -19.5674 -19.5674 -19.1213 -19.1213 -19.1191 -19.1191 -19.0588 -19.0588 -19.0549 -19.0549 -18.9800 -18.9800 -18.9794 -18.9794 -18.9516 -18.9516 -18.9510 -18.9510 -18.8895 -18.8895 -18.8890 -18.8890 -18.8367 -18.8367 -18.8358 -18.8358 2.6211 2.6211 2.6900 2.6900 3.4230 3.4230 3.5905 3.5905 4.6674 4.6674 4.7935 4.7935 9.0114 9.0114 9.3342 9.3342 9.3857 9.3857 9.9592 9.9592 10.0994 10.0994 10.5779 10.5779 11.0609 11.0609 11.1005 11.1005 11.1351 11.1351 11.2718 11.2718 11.3769 11.3769 11.6486 11.6486 12.0649 12.0649 12.2229 12.2229 12.7185 12.7185 13.0732 13.0732 13.5612 13.5612 13.7448 13.7448 13.7984 13.7984 14.0164 14.0164 14.4870 14.4870 14.8875 14.8875 14.9891 14.9891 15.1641 15.1641 15.4271 15.4271 15.5224 15.5224 15.6867 15.6867 16.1642 16.1642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2697 0.2697 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0580 ( 11794 PWs) bands (ev): -42.9621 -42.9621 -42.9620 -42.9620 -42.9504 -42.9504 -42.9503 -42.9503 -42.8827 -42.8827 -42.8826 -42.8826 -19.7288 -19.7288 -19.7277 -19.7277 -19.6709 -19.6709 -19.6695 -19.6695 -19.5679 -19.5679 -19.5676 -19.5676 -19.1208 -19.1208 -19.1197 -19.1197 -19.0578 -19.0578 -19.0559 -19.0559 -18.9799 -18.9799 -18.9795 -18.9795 -18.9516 -18.9516 -18.9510 -18.9510 -18.8895 -18.8895 -18.8890 -18.8890 -18.8365 -18.8365 -18.8359 -18.8359 2.6366 2.6366 2.6708 2.6708 3.4646 3.4646 3.5479 3.5479 4.7013 4.7013 4.7641 4.7641 9.0558 9.0558 9.1788 9.1788 9.5721 9.5721 9.7915 9.7915 10.2642 10.2642 10.4676 10.4676 11.0875 11.0875 11.0977 11.0977 11.2100 11.2100 11.2727 11.2727 11.3913 11.3913 11.5274 11.5274 12.1228 12.1228 12.1940 12.1940 12.8186 12.8186 13.0051 13.0051 13.5147 13.5147 13.6426 13.6426 13.9051 13.9051 14.0539 14.0539 14.5571 14.5571 14.8092 14.8092 14.9680 14.9680 15.1080 15.1080 15.4577 15.4577 15.5048 15.5048 15.8255 15.8255 16.0512 16.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 11785 PWs) bands (ev): -42.9379 -42.9379 -42.9377 -42.9377 -42.9328 -42.9328 -42.9325 -42.9325 -42.8715 -42.8715 -42.8715 -42.8715 -19.7413 -19.7413 -19.7405 -19.7405 -19.7172 -19.7172 -19.7162 -19.7162 -19.6526 -19.6526 -19.6523 -19.6523 -19.1380 -19.1380 -19.1361 -19.1361 -19.1023 -19.1023 -19.1001 -19.1001 -19.0639 -19.0639 -19.0632 -19.0632 -19.0016 -19.0016 -19.0001 -19.0001 -18.9449 -18.9449 -18.9437 -18.9437 -18.8679 -18.8679 -18.8670 -18.8670 3.4861 3.4861 3.5000 3.5000 3.8261 3.8261 3.8457 3.8457 5.9549 5.9549 5.9771 5.9771 8.9870 8.9870 9.1446 9.1446 9.5810 9.5810 9.8970 9.8970 10.2528 10.2528 10.5196 10.5196 10.7201 10.7201 10.7240 10.7240 10.9266 10.9266 10.9883 10.9883 11.1156 11.1156 11.1505 11.1505 11.2306 11.2306 11.4388 11.4388 11.6671 11.6671 12.0059 12.0059 12.6553 12.6553 13.2213 13.2213 13.3516 13.3516 14.2818 14.2818 14.6316 14.6316 14.9555 14.9555 15.2104 15.2104 15.3537 15.3537 15.7324 15.7324 16.0660 16.0660 16.2438 16.2438 16.3468 16.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.0580 ( 11780 PWs) bands (ev): -42.9378 -42.9378 -42.9377 -42.9377 -42.9327 -42.9327 -42.9326 -42.9326 -42.8715 -42.8715 -42.8715 -42.8715 -19.7411 -19.7411 -19.7406 -19.7406 -19.7170 -19.7170 -19.7164 -19.7164 -19.6525 -19.6525 -19.6524 -19.6524 -19.1378 -19.1378 -19.1363 -19.1363 -19.1019 -19.1019 -19.1005 -19.1005 -19.0638 -19.0638 -19.0633 -19.0633 -19.0015 -19.0015 -19.0002 -19.0002 -18.9447 -18.9447 -18.9440 -18.9440 -18.8677 -18.8677 -18.8672 -18.8672 3.4894 3.4894 3.4964 3.4964 3.8311 3.8311 3.8409 3.8409 5.9604 5.9604 5.9716 5.9716 9.0190 9.0190 9.0953 9.0953 9.6548 9.6548 9.8027 9.8027 10.3447 10.3447 10.4726 10.4726 10.7075 10.7075 10.7365 10.7365 10.9004 10.9004 10.9724 10.9724 11.1035 11.1035 11.1885 11.1885 11.2716 11.2716 11.3847 11.3847 11.7540 11.7540 11.9154 11.9154 12.7590 12.7590 12.9849 12.9849 13.6462 13.6462 14.0276 14.0276 14.7590 14.7590 14.8785 14.8785 15.3739 15.3739 15.4052 15.4052 15.6767 15.6767 15.9115 15.9115 16.1590 16.1590 16.2793 16.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 11776 PWs) bands (ev): -42.9266 -42.9266 -42.9264 -42.9264 -42.9249 -42.9249 -42.9247 -42.9247 -42.8670 -42.8670 -42.8670 -42.8670 -19.7548 -19.7548 -19.7537 -19.7537 -19.7348 -19.7348 -19.7337 -19.7337 -19.6950 -19.6950 -19.6948 -19.6948 -19.1445 -19.1445 -19.1427 -19.1427 -19.1232 -19.1232 -19.1219 -19.1219 -19.0992 -19.0992 -19.0983 -19.0983 -19.0109 -19.0109 -19.0085 -19.0085 -18.9717 -18.9717 -18.9705 -18.9705 -18.8824 -18.8824 -18.8816 -18.8816 3.7268 3.7268 3.7328 3.7328 4.1305 4.1305 4.1397 4.1397 7.3478 7.3478 7.3680 7.3680 8.3248 8.3248 8.5393 8.5393 8.9659 8.9659 9.6456 9.6456 9.7459 9.7459 10.1244 10.1244 10.6699 10.6699 10.6939 10.6939 10.7160 10.7160 10.8386 10.8386 10.8749 10.8749 11.0551 11.0551 11.0873 11.0873 11.1909 11.1909 11.6304 11.6304 11.7727 11.7727 12.3971 12.3971 13.0033 13.0033 13.1775 13.1775 14.5092 14.5092 14.6729 14.6729 15.4302 15.4302 15.5385 15.5385 15.6107 15.6107 16.1804 16.1804 16.3714 16.3715 16.4513 16.4514 16.4896 16.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.0580 ( 11799 PWs) bands (ev): -42.9266 -42.9266 -42.9264 -42.9264 -42.9248 -42.9248 -42.9247 -42.9247 -42.8670 -42.8670 -42.8670 -42.8670 -19.7546 -19.7546 -19.7539 -19.7539 -19.7345 -19.7345 -19.7339 -19.7339 -19.6950 -19.6950 -19.6949 -19.6949 -19.1444 -19.1444 -19.1428 -19.1428 -19.1232 -19.1232 -19.1220 -19.1220 -19.0991 -19.0991 -19.0985 -19.0985 -19.0109 -19.0109 -19.0085 -19.0085 -18.9717 -18.9717 -18.9705 -18.9705 -18.8822 -18.8822 -18.8818 -18.8818 3.7283 3.7283 3.7313 3.7313 4.1329 4.1329 4.1374 4.1374 7.3527 7.3527 7.3633 7.3633 8.3611 8.3611 8.4598 8.4598 9.1119 9.1119 9.3941 9.3941 9.9406 9.9406 10.0806 10.0806 10.6753 10.6753 10.6869 10.6869 10.7323 10.7323 10.7782 10.7782 10.9583 10.9583 11.0353 11.0353 11.1011 11.1011 11.1511 11.1511 11.6645 11.6645 11.7342 11.7342 12.4883 12.4883 12.7257 12.7257 13.5457 13.5457 14.0481 14.0481 15.1110 15.1110 15.4553 15.4553 15.4744 15.4744 15.5261 15.5261 16.1708 16.1708 16.2279 16.2279 16.5007 16.5008 16.5626 16.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 11784 PWs) bands (ev): -42.9238 -42.9238 -42.9236 -42.9236 -42.9230 -42.9230 -42.9227 -42.9227 -42.8659 -42.8659 -42.8659 -42.8659 -19.7491 -19.7491 -19.7481 -19.7481 -19.7328 -19.7328 -19.7319 -19.7319 -19.6873 -19.6873 -19.6872 -19.6872 -19.1459 -19.1459 -19.1447 -19.1447 -19.1249 -19.1249 -19.1235 -19.1235 -19.1085 -19.1085 -19.1080 -19.1080 -19.0366 -19.0366 -19.0331 -19.0331 -18.9641 -18.9641 -18.9624 -18.9624 -18.9178 -18.9178 -18.9171 -18.9171 3.9651 3.9651 3.9664 3.9664 4.0120 4.0120 4.0136 4.0136 7.4304 7.4304 7.4352 7.4352 9.0699 9.0699 9.1003 9.1003 9.6511 9.6511 9.8032 9.8032 10.0448 10.0448 10.1653 10.1653 10.2484 10.2484 10.3067 10.3067 10.4473 10.4473 10.5038 10.5038 10.9218 10.9218 10.9936 10.9936 11.0651 11.0651 11.2457 11.2457 11.5915 11.5915 11.6644 11.6644 11.6925 11.6925 11.7009 11.7009 13.7509 13.7509 13.7891 13.7891 14.8314 14.8314 14.9904 14.9904 15.4359 15.4359 15.5727 15.5727 15.7962 15.7962 16.0960 16.0960 16.1061 16.1061 16.4449 16.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1905 0.1905 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.0580 ( 11796 PWs) bands (ev): -42.9238 -42.9238 -42.9236 -42.9236 -42.9229 -42.9229 -42.9228 -42.9228 -42.8659 -42.8659 -42.8659 -42.8659 -19.7491 -19.7491 -19.7481 -19.7481 -19.7328 -19.7328 -19.7319 -19.7319 -19.6873 -19.6873 -19.6872 -19.6872 -19.1458 -19.1458 -19.1448 -19.1448 -19.1249 -19.1249 -19.1235 -19.1235 -19.1085 -19.1085 -19.1080 -19.1080 -19.0366 -19.0366 -19.0331 -19.0331 -18.9640 -18.9640 -18.9626 -18.9626 -18.9176 -18.9176 -18.9172 -18.9172 3.9654 3.9654 3.9661 3.9661 4.0124 4.0124 4.0132 4.0132 7.4305 7.4305 7.4352 7.4352 9.0770 9.0770 9.0922 9.0922 9.6809 9.6809 9.7530 9.7530 10.0944 10.0944 10.1517 10.1517 10.2532 10.2532 10.2828 10.2828 10.4611 10.4611 10.4888 10.4888 10.9370 10.9370 10.9712 10.9712 11.1168 11.1168 11.2136 11.2136 11.5487 11.5487 11.6004 11.6004 11.7386 11.7386 11.7611 11.7611 13.7425 13.7425 13.7649 13.7649 14.9264 14.9264 15.0226 15.0226 15.4015 15.4015 15.4397 15.4397 15.8248 15.8248 15.9731 15.9731 16.3105 16.3105 16.4609 16.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3039 0.3039 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7312 ev ! total energy = -765.54307007 Ry Harris-Foulkes estimate = -765.54307007 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -345.11242704 Ry hartree contribution = 213.42420826 Ry xc contribution = -117.10041241 Ry ewald contribution = -516.75406759 Ry smearing contrib. (-TS) = -0.00037130 Ry convergence has been achieved in 13 iterations Writing output data file Ti3SiC2.save init_run : 2.72s CPU 2.94s WALL ( 1 calls) electrons : 160.22s CPU 162.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.38s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 145.38s CPU 147.44s WALL ( 13 calls) sum_band : 13.25s CPU 13.36s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.47s CPU 1.49s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.50s WALL ( 432 calls) cegterg : 138.89s CPU 140.04s WALL ( 208 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.68s WALL ( 208 calls) addusdens : 0.56s CPU 0.58s WALL ( 13 calls) Called by *egterg: h_psi : 72.00s CPU 72.62s WALL ( 1458 calls) s_psi : 6.01s CPU 6.00s WALL ( 1458 calls) g_psi : 0.18s CPU 0.23s WALL ( 1234 calls) cdiaghg : 39.01s CPU 39.46s WALL ( 1442 calls) cegterg:over : 8.16s CPU 8.18s WALL ( 1234 calls) cegterg:upda : 8.06s CPU 8.03s WALL ( 1234 calls) cegterg:last : 3.00s CPU 3.02s WALL ( 240 calls) cdiaghg:chol : 2.48s CPU 2.46s WALL ( 1442 calls) cdiaghg:inve : 1.89s CPU 1.87s WALL ( 1442 calls) cdiaghg:para : 3.27s CPU 3.36s WALL ( 2884 calls) Called by h_psi: h_psi:vloc : 54.90s CPU 55.58s WALL ( 1458 calls) h_psi:vnl : 16.74s CPU 16.71s WALL ( 1458 calls) add_vuspsi : 8.83s CPU 8.79s WALL ( 1458 calls) General routines calbec : 10.30s CPU 10.32s WALL ( 1666 calls) fft : 0.14s CPU 0.14s WALL ( 418 calls) ffts : 0.03s CPU 0.04s WALL ( 108 calls) fftw : 59.78s CPU 60.56s WALL ( 358956 calls) interpolate : 0.07s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 18.76s CPU 18.84s WALL ( 359482 calls) PWSCF : 2m47.32s CPU 2m53.22s WALL This run was terminated on: 16:26:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=