Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:10:17 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 21 5 2789 2687 391 Max 22 22 6 2810 2723 426 Sum 769 757 211 100575 97405 14893 bravais-lattice index = 14 lattice parameter (alat) = 5.8630 a.u. unit-cell volume = 1007.5782 (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)= 5.863045 celldm(2)= 1.000000 celldm(3)= 5.772693 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 5.772693 ) 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 0.173229 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for 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 Ge 4.00 72.64000 Ge( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 ) ( 2.8863466 ) 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 0.0577431), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0577431), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0577431), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0577431), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0577431), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0577431), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0577431), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0577431), 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: 100575 G-vectors FFT dimensions: ( 36, 36, 200) Smooth grid: 97405 G-vectors FFT dimensions: ( 36, 36, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 748, 116) NL pseudopotentials 1.64 Mb ( 374, 288) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2798) G-vector shells 0.01 Mb ( 1348) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.30 Mb ( 748, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.02 Mb ( 288, 2, 116) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 95.32681, renormalised to 96.00000 Starting wfc are 48 randomized atomic wfcs + 68 random wfc total cpu time spent up to now is 3.7 secs per-process dynamical memory: 50.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.8 total cpu time spent up to now is 25.7 secs total energy = -762.82401475 Ry Harris-Foulkes estimate = -767.18246629 Ry estimated scf accuracy < 5.36454739 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-03, avg # of iterations = 6.1 total cpu time spent up to now is 41.6 secs total energy = -753.36816322 Ry Harris-Foulkes estimate = -776.52837445 Ry estimated scf accuracy < 122.94209802 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-03, avg # of iterations = 7.2 total cpu time spent up to now is 57.1 secs total energy = -761.15826928 Ry Harris-Foulkes estimate = -771.54291032 Ry estimated scf accuracy < 90.45911516 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-03, avg # of iterations = 4.3 total cpu time spent up to now is 66.6 secs total energy = -766.29010801 Ry Harris-Foulkes estimate = -766.35363699 Ry estimated scf accuracy < 0.25461848 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 8.5 total cpu time spent up to now is 79.8 secs total energy = -766.29934224 Ry Harris-Foulkes estimate = -766.32361942 Ry estimated scf accuracy < 0.08031142 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-05, avg # of iterations = 3.4 total cpu time spent up to now is 87.1 secs total energy = -766.29100368 Ry Harris-Foulkes estimate = -766.30439803 Ry estimated scf accuracy < 0.02920942 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 5.8 total cpu time spent up to now is 99.0 secs total energy = -766.29830939 Ry Harris-Foulkes estimate = -766.30012767 Ry estimated scf accuracy < 0.00493960 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-06, avg # of iterations = 6.7 total cpu time spent up to now is 109.5 secs total energy = -766.29897903 Ry Harris-Foulkes estimate = -766.29909332 Ry estimated scf accuracy < 0.00042700 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 6.1 total cpu time spent up to now is 120.5 secs total energy = -766.29907491 Ry Harris-Foulkes estimate = -766.29911338 Ry estimated scf accuracy < 0.00013770 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 2.2 total cpu time spent up to now is 128.2 secs total energy = -766.29908898 Ry Harris-Foulkes estimate = -766.29909083 Ry estimated scf accuracy < 0.00000753 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-09, avg # of iterations = 5.4 total cpu time spent up to now is 138.3 secs total energy = -766.29909087 Ry Harris-Foulkes estimate = -766.29909114 Ry estimated scf accuracy < 0.00000119 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.2 total cpu time spent up to now is 145.4 secs total energy = -766.29909095 Ry Harris-Foulkes estimate = -766.29909097 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 3.7 total cpu time spent up to now is 153.9 secs total energy = -766.29909098 Ry Harris-Foulkes estimate = -766.29909098 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 3.6 total cpu time spent up to now is 162.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12247 PWs) bands (ev): -43.4529 -43.4529 -43.4527 -43.4527 -43.4408 -43.4408 -43.4405 -43.4405 -43.3429 -43.3429 -43.3429 -43.3429 -20.1769 -20.1769 -20.1738 -20.1738 -20.0901 -20.0901 -20.0863 -20.0863 -19.9269 -19.9269 -19.9263 -19.9263 -19.5335 -19.5335 -19.5313 -19.5313 -19.4738 -19.4738 -19.4699 -19.4699 -19.3352 -19.3352 -19.3349 -19.3349 -19.3293 -19.3293 -19.3290 -19.3290 -19.2823 -19.2823 -19.2805 -19.2805 -19.2210 -19.2210 -19.2209 -19.2209 1.2329 1.2329 1.4844 1.4844 1.8815 1.8815 2.6616 2.6616 2.8718 2.8718 3.5348 3.5348 7.4540 7.4540 8.1655 8.1655 9.1808 9.1808 10.5587 10.5587 10.5623 10.5623 10.5736 10.5736 10.5779 10.5779 10.6706 10.6706 10.9261 10.9261 11.7007 11.7007 11.7032 11.7032 11.7424 11.7424 11.7471 11.7471 12.0565 12.0565 13.7921 13.7921 13.8859 13.8859 13.9020 13.9020 13.9113 13.9114 13.9303 13.9303 13.9775 13.9775 14.7445 14.7445 14.7554 14.7554 14.8294 14.8294 14.8345 14.8345 14.8886 14.8886 14.8904 14.8904 14.9144 14.9144 14.9191 14.9191 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 0.0577 ( 12234 PWs) bands (ev): -43.4528 -43.4528 -43.4527 -43.4527 -43.4407 -43.4407 -43.4406 -43.4406 -43.3429 -43.3429 -43.3429 -43.3429 -20.1762 -20.1762 -20.1746 -20.1746 -20.0891 -20.0891 -20.0873 -20.0873 -19.9267 -19.9267 -19.9264 -19.9264 -19.5330 -19.5330 -19.5319 -19.5319 -19.4728 -19.4728 -19.4708 -19.4708 -19.3351 -19.3351 -19.3350 -19.3350 -19.3293 -19.3293 -19.3291 -19.3291 -19.2818 -19.2818 -19.2809 -19.2809 -19.2210 -19.2210 -19.2209 -19.2209 1.2748 1.2748 1.3888 1.3888 2.0503 2.0503 2.3743 2.3743 3.1488 3.1488 3.4260 3.4260 7.5887 7.5887 7.9206 7.9206 9.5138 9.5138 10.1270 10.1270 10.5624 10.5624 10.5661 10.5661 10.5698 10.5698 10.5739 10.5739 11.4185 11.4185 11.7111 11.7111 11.7141 11.7141 11.7319 11.7319 11.7362 11.7362 11.8748 11.8748 13.8447 13.8447 13.8921 13.8921 13.9049 13.9049 13.9058 13.9059 13.9244 13.9244 13.9407 13.9407 14.7728 14.7728 14.7817 14.7817 14.8228 14.8228 14.8280 14.8280 14.8788 14.8788 14.8829 14.8829 14.8992 14.8992 14.9040 14.9040 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 ( 12223 PWs) bands (ev): -43.4434 -43.4434 -43.4432 -43.4432 -43.4330 -43.4330 -43.4328 -43.4328 -43.3371 -43.3371 -43.3370 -43.3370 -20.1749 -20.1749 -20.1722 -20.1722 -20.1051 -20.1051 -20.1020 -20.1020 -19.9566 -19.9566 -19.9561 -19.9561 -19.5478 -19.5478 -19.5455 -19.5455 -19.4901 -19.4901 -19.4863 -19.4863 -19.3755 -19.3755 -19.3751 -19.3751 -19.3680 -19.3680 -19.3676 -19.3676 -19.2958 -19.2958 -19.2947 -19.2947 -19.2501 -19.2501 -19.2500 -19.2500 1.6075 1.6075 1.8118 1.8118 2.2574 2.2574 2.9784 2.9784 3.0283 3.0283 3.6298 3.6298 7.8948 7.8948 8.5258 8.5258 9.0349 9.0349 10.0798 10.0798 10.3130 10.3130 10.6744 10.6744 10.6870 10.6870 10.7283 10.7283 10.9551 10.9551 11.0044 11.0044 11.5950 11.5950 11.6398 11.6398 11.6697 11.6697 11.9869 11.9869 13.2824 13.2824 13.3793 13.3793 13.5762 13.5762 13.7932 13.7932 14.0626 14.0626 14.1566 14.1566 14.1637 14.1637 14.4141 14.4141 14.5012 14.5012 14.7205 14.7205 14.8548 14.8548 15.0179 15.0179 15.1107 15.1107 15.1844 15.1844 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 0.6741 0.6741 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 0.0577 ( 12228 PWs) bands (ev): -43.4433 -43.4433 -43.4432 -43.4432 -43.4330 -43.4330 -43.4329 -43.4329 -43.3371 -43.3371 -43.3370 -43.3370 -20.1742 -20.1742 -20.1729 -20.1729 -20.1043 -20.1043 -20.1028 -20.1028 -19.9564 -19.9564 -19.9562 -19.9562 -19.5472 -19.5472 -19.5461 -19.5461 -19.4892 -19.4892 -19.4872 -19.4872 -19.3754 -19.3754 -19.3752 -19.3752 -19.3679 -19.3679 -19.3677 -19.3677 -19.2955 -19.2955 -19.2950 -19.2950 -19.2501 -19.2501 -19.2500 -19.2500 1.6437 1.6437 1.7389 1.7389 2.3951 2.3951 2.6778 2.6778 3.3131 3.3131 3.5429 3.5429 8.0020 8.0020 8.2814 8.2814 9.3354 9.3354 9.7817 9.7817 10.4885 10.4885 10.6518 10.6518 10.6776 10.6776 10.6841 10.6841 10.9786 10.9786 11.0028 11.0028 11.6473 11.6473 11.6622 11.6622 11.6976 11.6976 11.8925 11.8925 13.3045 13.3045 13.3526 13.3526 13.6276 13.6276 13.7330 13.7330 14.0827 14.0827 14.1307 14.1308 14.2264 14.2264 14.3494 14.3494 14.5551 14.5551 14.6602 14.6602 14.9227 14.9227 15.0475 15.0475 15.0686 15.0686 15.1486 15.1486 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 0.9980 0.9980 0.9362 0.9362 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 ( 12164 PWs) bands (ev): -43.4216 -43.4216 -43.4214 -43.4214 -43.4157 -43.4157 -43.4155 -43.4155 -43.3242 -43.3242 -43.3242 -43.3242 -20.1822 -20.1822 -20.1807 -20.1807 -20.1469 -20.1469 -20.1453 -20.1453 -20.0334 -20.0334 -20.0332 -20.0332 -19.5767 -19.5767 -19.5746 -19.5746 -19.5335 -19.5335 -19.5305 -19.5305 -19.4589 -19.4589 -19.4585 -19.4585 -19.4235 -19.4235 -19.4231 -19.4231 -19.3588 -19.3588 -19.3586 -19.3586 -19.2806 -19.2806 -19.2801 -19.2801 2.5388 2.5388 2.6187 2.6187 3.1335 3.1335 3.3358 3.3358 3.9117 3.9117 4.0532 4.0532 8.6779 8.6779 9.0518 9.0518 9.2015 9.2015 9.3813 9.3813 9.6626 9.6626 10.0280 10.0280 10.6705 10.6705 10.7467 10.7467 10.7603 10.7603 10.8568 10.8568 11.3586 11.3586 11.5217 11.5217 11.5550 11.5550 11.6047 11.6047 11.8238 11.8238 11.8300 11.8300 12.4882 12.4882 12.5321 12.5321 14.3436 14.3436 14.4292 14.4292 14.6681 14.6681 14.6966 14.6966 14.7916 14.7916 14.8309 14.8309 15.1386 15.1386 15.2453 15.2453 15.3729 15.3729 15.3885 15.3885 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 0.0577 ( 12168 PWs) bands (ev): -43.4216 -43.4216 -43.4215 -43.4215 -43.4156 -43.4156 -43.4155 -43.4155 -43.3242 -43.3242 -43.3242 -43.3242 -20.1818 -20.1818 -20.1811 -20.1811 -20.1465 -20.1465 -20.1457 -20.1457 -20.0333 -20.0333 -20.0332 -20.0332 -19.5762 -19.5762 -19.5751 -19.5751 -19.5327 -19.5327 -19.5313 -19.5313 -19.4588 -19.4588 -19.4586 -19.4586 -19.4234 -19.4234 -19.4232 -19.4232 -19.3588 -19.3588 -19.3587 -19.3587 -19.2805 -19.2805 -19.2802 -19.2802 2.5558 2.5558 2.5952 2.5952 3.1826 3.1826 3.2820 3.2820 3.9532 3.9532 4.0227 4.0227 8.7385 8.7385 8.8996 8.8996 9.2994 9.2994 9.3626 9.3626 9.7544 9.7544 9.9359 9.9359 10.7170 10.7170 10.7502 10.7502 10.7568 10.7568 10.8081 10.8081 11.4150 11.4150 11.5295 11.5295 11.5330 11.5330 11.5468 11.5468 11.8441 11.8441 11.8515 11.8515 12.4925 12.4925 12.5142 12.5142 14.4009 14.4009 14.4729 14.4729 14.5442 14.5442 14.5887 14.5887 14.9218 14.9218 14.9354 14.9354 15.0646 15.0646 15.1040 15.1040 15.4173 15.4173 15.4650 15.4650 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 ( 12166 PWs) bands (ev): -43.4038 -43.4038 -43.4036 -43.4036 -43.4017 -43.4017 -43.4015 -43.4015 -43.3141 -43.3141 -43.3141 -43.3141 -20.2055 -20.2055 -20.2046 -20.2046 -20.1862 -20.1862 -20.1854 -20.1854 -20.1043 -20.1043 -20.1043 -20.1043 -19.5926 -19.5926 -19.5909 -19.5909 -19.5769 -19.5769 -19.5752 -19.5752 -19.5126 -19.5126 -19.5120 -19.5120 -19.4470 -19.4470 -19.4460 -19.4460 -19.4103 -19.4103 -19.4097 -19.4097 -19.2982 -19.2982 -19.2976 -19.2976 3.2311 3.2311 3.2442 3.2442 3.6622 3.6622 3.6880 3.6880 5.4052 5.4052 5.4412 5.4412 8.1034 8.1034 8.1148 8.1148 8.9358 8.9358 9.2784 9.2784 9.5168 9.5168 9.8074 9.8074 10.2545 10.2545 10.4085 10.4085 10.5085 10.5085 10.5825 10.5825 10.6069 10.6069 10.7816 10.7816 11.2091 11.2091 11.3952 11.3952 11.5401 11.5401 11.6015 11.6015 11.8442 11.8442 11.9092 11.9092 14.6839 14.6839 14.7078 14.7078 14.8117 14.8117 15.1580 15.1580 15.1879 15.1879 15.5115 15.5116 15.5749 15.5750 15.7530 15.7530 15.7750 15.7750 15.9068 15.9069 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 0.0577 ( 12158 PWs) bands (ev): -43.4037 -43.4037 -43.4036 -43.4036 -43.4017 -43.4017 -43.4015 -43.4015 -43.3141 -43.3141 -43.3141 -43.3141 -20.2053 -20.2053 -20.2048 -20.2048 -20.1860 -20.1860 -20.1856 -20.1856 -20.1043 -20.1043 -20.1043 -20.1043 -19.5922 -19.5922 -19.5914 -19.5914 -19.5764 -19.5764 -19.5756 -19.5756 -19.5125 -19.5125 -19.5122 -19.5122 -19.4468 -19.4468 -19.4463 -19.4463 -19.4102 -19.4102 -19.4099 -19.4099 -19.2980 -19.2980 -19.2978 -19.2978 3.2342 3.2342 3.2408 3.2408 3.6688 3.6688 3.6816 3.6816 5.4142 5.4142 5.4322 5.4322 8.1059 8.1059 8.1117 8.1117 8.9960 8.9960 9.1499 9.1499 9.6314 9.6314 9.7587 9.7587 10.2873 10.2873 10.3565 10.3565 10.5818 10.5818 10.5887 10.5887 10.6006 10.6006 10.7082 10.7082 11.2676 11.2676 11.3570 11.3570 11.5554 11.5554 11.5861 11.5861 11.8613 11.8613 11.8936 11.8936 14.7183 14.7183 14.7644 14.7644 14.7762 14.7762 14.9798 14.9798 15.2764 15.2764 15.4618 15.4618 15.6641 15.6642 15.7563 15.7564 15.8227 15.8228 15.9444 15.9446 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 ( 12187 PWs) bands (ev): -43.4277 -43.4277 -43.4275 -43.4275 -43.4205 -43.4205 -43.4203 -43.4203 -43.3277 -43.3277 -43.3277 -43.3277 -20.1776 -20.1776 -20.1758 -20.1758 -20.1333 -20.1333 -20.1312 -20.1312 -20.0091 -20.0091 -20.0089 -20.0089 -19.5672 -19.5672 -19.5650 -19.5650 -19.5181 -19.5181 -19.5147 -19.5147 -19.4402 -19.4402 -19.4400 -19.4400 -19.4158 -19.4158 -19.4154 -19.4154 -19.3340 -19.3340 -19.3336 -19.3336 -19.2811 -19.2811 -19.2807 -19.2807 2.2693 2.2693 2.3857 2.3857 2.9054 2.9054 3.2535 3.2535 3.6050 3.6050 3.8608 3.8608 8.6756 8.6756 8.9912 8.9912 9.0544 9.0544 9.6094 9.6094 9.7731 9.7731 10.2384 10.2384 10.6936 10.6936 10.7545 10.7545 10.7924 10.7924 10.9242 10.9242 11.0341 11.0341 11.2822 11.2822 11.6865 11.6865 11.8646 11.8646 12.4276 12.4276 12.7308 12.7308 13.3027 13.3027 13.3472 13.3472 13.4415 13.4415 13.7567 13.7567 14.0518 14.0518 14.4720 14.4720 14.5822 14.5822 14.7755 14.7755 15.0062 15.0062 15.0973 15.0973 15.2913 15.2913 15.7434 15.7434 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 0.9983 0.9983 0.9562 0.9562 0.0209 0.0209 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 0.0577 ( 12187 PWs) bands (ev): -43.4276 -43.4276 -43.4276 -43.4276 -43.4205 -43.4205 -43.4203 -43.4203 -43.3277 -43.3277 -43.3277 -43.3277 -20.1772 -20.1772 -20.1763 -20.1763 -20.1328 -20.1328 -20.1317 -20.1317 -20.0091 -20.0091 -20.0089 -20.0089 -19.5667 -19.5667 -19.5655 -19.5655 -19.5172 -19.5172 -19.5155 -19.5155 -19.4403 -19.4403 -19.4399 -19.4399 -19.4157 -19.4157 -19.4154 -19.4154 -19.3340 -19.3340 -19.3336 -19.3336 -19.2811 -19.2811 -19.2807 -19.2807 2.2927 2.2927 2.3494 2.3494 2.9824 2.9824 3.1459 3.1459 3.6951 3.6951 3.8140 3.8140 8.7196 8.7196 8.8415 8.8415 9.2346 9.2346 9.4509 9.4509 9.9281 9.9281 10.1281 10.1281 10.7344 10.7344 10.7506 10.7506 10.8557 10.8557 10.9235 10.9235 11.0454 11.0454 11.1664 11.1664 11.7508 11.7508 11.8316 11.8316 12.5171 12.5171 12.6796 12.6796 13.1926 13.1926 13.3022 13.3022 13.5660 13.5660 13.7566 13.7566 14.1380 14.1380 14.4099 14.4099 14.5586 14.5586 14.7080 14.7080 15.0382 15.0382 15.0818 15.0818 15.4178 15.4178 15.6312 15.6313 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 0.9983 0.9983 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 ( 12157 PWs) bands (ev): -43.4078 -43.4078 -43.4076 -43.4076 -43.4048 -43.4048 -43.4046 -43.4046 -43.3163 -43.3163 -43.3163 -43.3163 -20.1941 -20.1941 -20.1935 -20.1935 -20.1726 -20.1726 -20.1720 -20.1720 -20.0798 -20.0798 -20.0797 -20.0797 -19.5850 -19.5850 -19.5831 -19.5831 -19.5556 -19.5556 -19.5537 -19.5537 -19.5121 -19.5121 -19.5115 -19.5115 -19.4622 -19.4622 -19.4611 -19.4611 -19.3881 -19.3881 -19.3875 -19.3875 -19.3115 -19.3115 -19.3109 -19.3109 3.1573 3.1573 3.1771 3.1771 3.4846 3.4846 3.5141 3.5141 4.8548 4.8548 4.8741 4.8741 8.6789 8.6789 8.8125 8.8125 9.2547 9.2547 9.5491 9.5491 9.9035 9.9035 10.1551 10.1551 10.3463 10.3463 10.4030 10.4030 10.5745 10.5745 10.6193 10.6193 10.7746 10.7746 10.7810 10.7810 10.8717 10.8717 11.0934 11.0934 11.3345 11.3345 11.6571 11.6571 12.4060 12.4060 12.8830 12.8830 13.1295 13.1295 13.9674 13.9674 14.1958 14.1958 14.5329 14.5329 14.6993 14.6993 14.9213 14.9213 15.3100 15.3100 15.6359 15.6359 15.8474 15.8479 15.8782 15.8787 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 0.0577 ( 12159 PWs) bands (ev): -43.4078 -43.4078 -43.4077 -43.4077 -43.4048 -43.4048 -43.4047 -43.4047 -43.3163 -43.3163 -43.3163 -43.3163 -20.1940 -20.1940 -20.1936 -20.1936 -20.1725 -20.1725 -20.1720 -20.1720 -20.0798 -20.0798 -20.0797 -20.0797 -19.5848 -19.5848 -19.5833 -19.5833 -19.5553 -19.5553 -19.5540 -19.5540 -19.5120 -19.5120 -19.5115 -19.5115 -19.4621 -19.4621 -19.4612 -19.4612 -19.3879 -19.3879 -19.3877 -19.3877 -19.3114 -19.3114 -19.3110 -19.3110 3.1620 3.1620 3.1719 3.1719 3.4923 3.4923 3.5070 3.5070 4.8595 4.8595 4.8693 4.8693 8.7062 8.7062 8.7711 8.7711 9.3226 9.3226 9.4613 9.4613 9.9871 9.9871 10.1066 10.1066 10.3654 10.3654 10.4080 10.4080 10.5307 10.5307 10.5861 10.5861 10.7657 10.7657 10.8381 10.8381 10.9125 10.9125 11.0352 11.0352 11.4184 11.4184 11.5732 11.5732 12.4996 12.4996 12.7043 12.7043 13.3633 13.3633 13.7177 13.7177 14.3112 14.3112 14.4247 14.4247 14.9023 14.9023 14.9648 14.9648 15.2673 15.2673 15.4984 15.4984 15.7193 15.7193 15.8298 15.8298 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 0.8704 0.8704 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 ( 12176 PWs) bands (ev): -43.3988 -43.3988 -43.3986 -43.3986 -43.3978 -43.3978 -43.3976 -43.3976 -43.3114 -43.3114 -43.3114 -43.3114 -20.2082 -20.2082 -20.2071 -20.2071 -20.1912 -20.1912 -20.1901 -20.1901 -20.1122 -20.1122 -20.1121 -20.1121 -19.5938 -19.5938 -19.5921 -19.5921 -19.5766 -19.5766 -19.5754 -19.5754 -19.5380 -19.5380 -19.5372 -19.5372 -19.4729 -19.4729 -19.4711 -19.4711 -19.4137 -19.4137 -19.4130 -19.4130 -19.3247 -19.3247 -19.3242 -19.3242 3.4142 3.4142 3.4216 3.4216 3.7759 3.7759 3.7872 3.7872 6.0856 6.0856 6.0954 6.0954 8.0216 8.0216 8.2532 8.2532 8.6370 8.6370 9.2859 9.2859 9.4216 9.4216 9.7689 9.7689 10.3431 10.3431 10.3636 10.3636 10.4123 10.4123 10.5343 10.5343 10.5465 10.5465 10.7106 10.7106 10.7526 10.7526 10.8572 10.8572 11.2807 11.2807 11.4096 11.4096 12.1383 12.1383 12.6847 12.6847 12.9371 12.9371 14.2122 14.2122 14.2534 14.2534 15.0298 15.0298 15.0740 15.0740 15.1708 15.1708 15.6798 15.6799 15.9435 15.9435 15.9740 15.9741 16.0502 16.0503 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 0.0577 ( 12172 PWs) bands (ev): -43.3987 -43.3987 -43.3986 -43.3986 -43.3978 -43.3978 -43.3977 -43.3977 -43.3114 -43.3114 -43.3114 -43.3114 -20.2080 -20.2080 -20.2073 -20.2073 -20.1910 -20.1910 -20.1903 -20.1903 -20.1122 -20.1122 -20.1121 -20.1121 -19.5937 -19.5937 -19.5921 -19.5921 -19.5766 -19.5766 -19.5755 -19.5755 -19.5378 -19.5378 -19.5373 -19.5373 -19.4729 -19.4729 -19.4712 -19.4712 -19.4137 -19.4137 -19.4131 -19.4131 -19.3246 -19.3246 -19.3243 -19.3243 3.4160 3.4160 3.4197 3.4197 3.7788 3.7788 3.7844 3.7844 6.0877 6.0877 6.0933 6.0933 8.0607 8.0607 8.1664 8.1664 8.7846 8.7846 9.0587 9.0587 9.5931 9.5931 9.7266 9.7266 10.3478 10.3478 10.3581 10.3581 10.4258 10.4258 10.4680 10.4680 10.6355 10.6355 10.6998 10.6998 10.7627 10.7627 10.8138 10.8138 11.3132 11.3132 11.3766 11.3766 12.2240 12.2240 12.4483 12.4483 13.2577 13.2577 13.7316 13.7316 14.6954 14.6954 14.9956 14.9956 15.0592 15.0592 15.1270 15.1270 15.6919 15.6919 15.7916 15.7916 16.0073 16.0078 16.0762 16.0768 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 0.9999 0.9999 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 ( 12176 PWs) bands (ev): -43.3966 -43.3966 -43.3964 -43.3964 -43.3961 -43.3961 -43.3959 -43.3959 -43.3102 -43.3102 -43.3102 -43.3102 -20.2041 -20.2041 -20.2033 -20.2033 -20.1893 -20.1893 -20.1884 -20.1884 -20.1068 -20.1068 -20.1067 -20.1067 -19.5905 -19.5905 -19.5894 -19.5894 -19.5707 -19.5707 -19.5694 -19.5694 -19.5560 -19.5560 -19.5552 -19.5552 -19.4996 -19.4996 -19.4967 -19.4967 -19.4024 -19.4024 -19.4014 -19.4014 -19.3575 -19.3575 -19.3571 -19.3571 3.6384 3.6384 3.6397 3.6397 3.6727 3.6727 3.6742 3.6742 6.2050 6.2050 6.2095 6.2095 8.7624 8.7624 8.7938 8.7938 9.2821 9.2821 9.4978 9.4978 9.6334 9.6334 9.8557 9.8557 9.9357 9.9357 9.9736 9.9736 10.1120 10.1120 10.1680 10.1680 10.5824 10.5824 10.6655 10.6655 10.7446 10.7446 10.9397 10.9397 11.3112 11.3112 11.3250 11.3250 11.3783 11.3783 11.4477 11.4477 13.4958 13.4958 13.5275 13.5275 14.2709 14.2709 14.4330 14.4330 14.9664 14.9664 15.1161 15.1161 15.2967 15.2967 15.6318 15.6318 15.6889 15.6889 16.0016 16.0017 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 0.0004 0.0004 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 0.0577 ( 12180 PWs) bands (ev): -43.3965 -43.3965 -43.3964 -43.3964 -43.3960 -43.3960 -43.3959 -43.3959 -43.3102 -43.3102 -43.3102 -43.3102 -20.2041 -20.2041 -20.2033 -20.2033 -20.1893 -20.1893 -20.1884 -20.1884 -20.1068 -20.1068 -20.1067 -20.1067 -19.5905 -19.5905 -19.5894 -19.5894 -19.5706 -19.5706 -19.5694 -19.5694 -19.5558 -19.5558 -19.5554 -19.5554 -19.4996 -19.4996 -19.4967 -19.4967 -19.4023 -19.4023 -19.4015 -19.4015 -19.3574 -19.3574 -19.3572 -19.3572 3.6387 3.6387 3.6393 3.6393 3.6730 3.6730 3.6738 3.6738 6.2050 6.2050 6.2094 6.2094 8.7695 8.7695 8.7853 8.7853 9.3184 9.3184 9.4124 9.4124 9.7259 9.7259 9.8265 9.8265 9.9375 9.9375 9.9564 9.9564 10.1234 10.1234 10.1502 10.1502 10.6068 10.6068 10.6454 10.6454 10.7914 10.7914 10.8972 10.8972 11.2586 11.2586 11.2986 11.2986 11.4413 11.4413 11.4714 11.4714 13.4773 13.4773 13.4971 13.4971 14.3721 14.3721 14.4670 14.4670 14.9288 14.9288 14.9656 14.9656 15.3849 15.3849 15.5363 15.5365 15.8533 15.8533 15.9585 15.9586 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 0.0015 0.0015 0.0004 0.0004 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 13.3892 ev ! total energy = -766.29909097 Ry Harris-Foulkes estimate = -766.29909098 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -362.70263078 Ry hartree contribution = 220.74067997 Ry xc contribution = -117.98555319 Ry ewald contribution = -506.35133931 Ry smearing contrib. (-TS) = -0.00024767 Ry convergence has been achieved in 14 iterations Writing output data file Ti3GeC2.save init_run : 2.61s CPU 2.92s WALL ( 1 calls) electrons : 153.07s CPU 158.51s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.37s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 138.42s CPU 143.22s WALL ( 14 calls) sum_band : 13.47s CPU 13.59s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.07s WALL ( 15 calls) newd : 0.96s CPU 0.98s WALL ( 15 calls) mix_rho : 0.10s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.45s WALL ( 464 calls) cegterg : 132.83s CPU 136.20s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.20s WALL ( 224 calls) addusdens : 0.17s CPU 0.17s WALL ( 14 calls) Called by *egterg: h_psi : 72.69s CPU 73.42s WALL ( 1441 calls) s_psi : 4.98s CPU 5.03s WALL ( 1441 calls) g_psi : 0.26s CPU 0.24s WALL ( 1201 calls) cdiaghg : 35.30s CPU 35.70s WALL ( 1425 calls) cegterg:over : 7.80s CPU 7.85s WALL ( 1201 calls) cegterg:upda : 7.20s CPU 7.20s WALL ( 1201 calls) cegterg:last : 2.90s CPU 2.92s WALL ( 254 calls) cdiaghg:chol : 2.15s CPU 2.20s WALL ( 1425 calls) cdiaghg:inve : 1.70s CPU 1.67s WALL ( 1425 calls) cdiaghg:para : 3.04s CPU 2.99s WALL ( 2850 calls) Called by h_psi: h_psi:vloc : 57.66s CPU 58.24s WALL ( 1441 calls) h_psi:vnl : 14.70s CPU 14.86s WALL ( 1441 calls) add_vuspsi : 7.62s CPU 7.66s WALL ( 1441 calls) General routines calbec : 9.43s CPU 9.52s WALL ( 1665 calls) fft : 0.15s CPU 0.15s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 63.65s CPU 64.21s WALL ( 370028 calls) interpolate : 0.10s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 19.96s CPU 19.92s WALL ( 370593 calls) PWSCF : 2m39.58s CPU 2m48.44s WALL This run was terminated on: 16:13: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=