Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:27: 8 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 31 21 6 885 485 78 Max 32 22 7 888 497 81 Sum 1135 757 223 31909 17603 2845 bravais-lattice index = 14 lattice parameter (alat) = 7.7214 a.u. unit-cell volume = 415.7530 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 7.721420 celldm(2)= 1.000000 celldm(3)= 1.042829 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.042829 ) 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 0.958930 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1598216), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3196433), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4794649), wk = 0.0034014 k( 5) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1649572 0.1598216), wk = 0.0408163 k( 7) = ( 0.0000000 0.1649572 0.3196433), wk = 0.0408163 k( 8) = ( 0.0000000 0.1649572 -0.4794649), wk = 0.0204082 k( 9) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.3299144 0.1598216), wk = 0.0408163 k( 11) = ( 0.0000000 0.3299144 0.3196433), wk = 0.0408163 k( 12) = ( 0.0000000 0.3299144 -0.4794649), wk = 0.0204082 k( 13) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4948717 0.1598216), wk = 0.0408163 k( 15) = ( 0.0000000 0.4948717 0.3196433), wk = 0.0408163 k( 16) = ( 0.0000000 0.4948717 -0.4794649), wk = 0.0204082 k( 17) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2474358 0.1598216), wk = 0.0408163 k( 19) = ( 0.1428571 0.2474358 0.3196433), wk = 0.0408163 k( 20) = ( 0.1428571 0.2474358 -0.4794649), wk = 0.0204082 k( 21) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.4123930 0.1598216), wk = 0.0816327 k( 23) = ( 0.1428571 0.4123930 0.3196433), wk = 0.0816327 k( 24) = ( 0.1428571 0.4123930 -0.4794649), wk = 0.0408163 k( 25) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.5773503 0.1598216), wk = 0.0408163 k( 27) = ( 0.1428571 0.5773503 0.3196433), wk = 0.0408163 k( 28) = ( 0.1428571 0.5773503 -0.4794649), wk = 0.0204082 k( 29) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.4948717 0.1598216), wk = 0.0408163 k( 31) = ( 0.2857143 0.4948717 0.3196433), wk = 0.0408163 k( 32) = ( 0.2857143 0.4948717 -0.4794649), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0408163 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0408163 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0408163 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0408163 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0816327 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 25) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0408163 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0408163 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 Dense grid: 31909 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17603 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 144, 26) NL pseudopotentials 0.11 Mb ( 72, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 888) G-vector shells 0.00 Mb ( 452) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 144, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 102, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99404, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 27.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 7.3 total cpu time spent up to now is 7.4 secs total energy = -97.98021655 Ry Harris-Foulkes estimate = -97.98436155 Ry estimated scf accuracy < 0.02072822 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.5 total cpu time spent up to now is 8.7 secs total energy = -97.98175149 Ry Harris-Foulkes estimate = -97.98233893 Ry estimated scf accuracy < 0.00181472 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.01E-05, avg # of iterations = 6.9 total cpu time spent up to now is 10.7 secs total energy = -97.98218076 Ry Harris-Foulkes estimate = -97.98224738 Ry estimated scf accuracy < 0.00024001 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.33E-06, avg # of iterations = 7.9 total cpu time spent up to now is 13.0 secs total energy = -97.98222683 Ry Harris-Foulkes estimate = -97.98222717 Ry estimated scf accuracy < 0.00000350 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 5.7 total cpu time spent up to now is 15.0 secs total energy = -97.98223132 Ry Harris-Foulkes estimate = -97.98223147 Ry estimated scf accuracy < 0.00000039 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 4.5 total cpu time spent up to now is 16.5 secs total energy = -97.98223140 Ry Harris-Foulkes estimate = -97.98223149 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-10, avg # of iterations = 3.1 total cpu time spent up to now is 17.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2195 PWs) bands (ev): -32.4610 -32.4610 -13.7419 -13.7419 -13.3850 -13.3850 -13.3346 -13.3346 -3.2964 -3.2964 5.6755 5.6755 5.7022 5.7022 5.8516 5.8516 7.6197 7.6197 8.1729 8.1729 9.6930 9.6930 9.7179 9.7179 12.0485 12.0507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1598 ( 2189 PWs) bands (ev): -32.4605 -32.4605 -13.7481 -13.7481 -13.3936 -13.3936 -13.3333 -13.3333 -3.1706 -3.1706 4.8286 4.8286 5.7679 5.7679 5.7954 5.7954 7.7441 7.7441 9.2941 9.2941 9.3150 9.3150 9.3398 9.3398 11.9576 11.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3196 ( 2208 PWs) bands (ev): -32.4595 -32.4595 -13.7617 -13.7617 -13.4094 -13.4094 -13.3310 -13.3310 -2.8922 -2.8922 3.5904 3.5904 5.9765 5.9765 6.0059 6.0059 8.0400 8.0400 8.7774 8.7774 8.7915 8.7915 11.0091 11.0091 11.0149 11.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4795 ( 2214 PWs) bands (ev): -32.4590 -32.4590 -13.7691 -13.7691 -13.4167 -13.4167 -13.3297 -13.3297 -2.7354 -2.7354 3.0921 3.0921 6.0965 6.0965 6.1272 6.1272 8.2243 8.2243 8.5799 8.5799 8.5924 8.5924 10.6093 10.6093 10.6173 10.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2193 PWs) bands (ev): -32.4599 -32.4599 -13.7467 -13.7467 -13.3886 -13.3886 -13.3451 -13.3451 -3.0671 -3.0671 4.1849 4.1849 5.4394 5.4394 5.9356 5.9356 8.0806 8.0806 8.7523 8.7523 9.9346 9.9346 10.2688 10.2688 11.7028 11.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1598 ( 2195 PWs) bands (ev): -32.4594 -32.4594 -13.7522 -13.7522 -13.3968 -13.3968 -13.3438 -13.3438 -2.9511 -2.9511 4.2617 4.2617 4.9994 4.9994 5.4842 5.4842 8.2496 8.2496 9.4254 9.4254 9.8671 9.8671 10.3019 10.3019 10.9741 10.9741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3196 ( 2206 PWs) bands (ev): -32.4584 -32.4584 -13.7642 -13.7642 -13.4122 -13.4122 -13.3410 -13.3410 -2.6963 -2.6963 3.8159 3.8159 4.4435 4.4435 5.5739 5.5739 8.3099 8.3099 9.5111 9.5111 9.8411 9.8411 9.9306 9.9306 11.2799 11.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9408 0.9408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4795 ( 2202 PWs) bands (ev): -32.4579 -32.4579 -13.7707 -13.7707 -13.4193 -13.4193 -13.3396 -13.3396 -2.5542 -2.5542 3.3454 3.3454 4.5365 4.5365 5.6182 5.6182 8.3825 8.3825 9.3181 9.3181 9.4555 9.4555 10.0933 10.0933 10.8175 10.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0711 0.0711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2190 PWs) bands (ev): -32.4574 -32.4574 -13.7588 -13.7588 -13.4002 -13.4002 -13.3633 -13.3633 -2.4033 -2.4033 2.2039 2.2039 5.0081 5.0081 6.1836 6.1836 7.3980 7.3980 9.6088 9.6088 10.3218 10.3218 11.4006 11.4878 11.4879 11.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1598 ( 2189 PWs) bands (ev): -32.4569 -32.4569 -13.7627 -13.7627 -13.4067 -13.4067 -13.3627 -13.3627 -2.3152 -2.3152 2.2737 2.2737 4.9939 4.9939 5.4708 5.4708 7.5202 7.5202 9.4612 9.4612 10.5767 10.5767 10.8589 10.8589 12.3544 12.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3196 ( 2185 PWs) bands (ev): -32.4560 -32.4560 -13.7713 -13.7713 -13.4197 -13.4197 -13.3604 -13.3604 -2.1264 -2.1264 2.4341 2.4341 4.4771 4.4771 4.9628 4.9628 7.7510 7.7510 8.5248 8.5248 10.8013 10.8013 11.8400 11.8401 12.1881 12.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4795 ( 2184 PWs) bands (ev): -32.4555 -32.4555 -13.7761 -13.7761 -13.4260 -13.4260 -13.3590 -13.3590 -2.0244 -2.0244 2.5320 2.5320 4.0597 4.0597 4.9458 4.9458 7.8345 7.8345 8.1908 8.1908 11.1691 11.1691 11.4043 11.4044 12.3282 12.3282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2190 PWs) bands (ev): -32.4554 -32.4554 -13.7698 -13.7698 -13.4140 -13.4140 -13.3716 -13.3716 -1.4357 -1.4357 0.5495 0.5495 4.7361 4.7361 6.4935 6.4935 6.8981 6.8981 9.2890 9.2890 10.8174 10.8174 11.1293 11.1293 11.6433 11.6434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1598 ( 2199 PWs) bands (ev): -32.4550 -32.4550 -13.7726 -13.7726 -13.4182 -13.4182 -13.3726 -13.3726 -1.3967 -1.3967 0.6476 0.6476 4.6935 4.6935 6.0718 6.0718 7.0597 7.0597 8.2939 8.2939 11.2653 11.2653 11.6871 11.6871 12.4798 12.4799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9810 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3196 ( 2185 PWs) bands (ev): -32.4540 -32.4540 -13.7786 -13.7786 -13.4277 -13.4277 -13.3723 -13.3723 -1.3196 -1.3196 0.8742 0.8742 4.6101 4.6101 5.3861 5.3861 6.8959 6.8959 7.8104 7.8104 11.7078 11.7078 12.5166 12.5166 12.7446 12.7446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.4795 ( 2186 PWs) bands (ev): -32.4536 -32.4536 -13.7820 -13.7820 -13.4328 -13.4328 -13.3714 -13.3714 -1.2814 -1.2814 1.0076 1.0076 4.5692 4.5692 5.0775 5.0775 6.5310 6.5310 8.0604 8.0604 12.1331 12.1332 12.2948 12.2949 12.7388 12.7388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2199 PWs) bands (ev): -32.4581 -32.4581 -13.7552 -13.7552 -13.3955 -13.3955 -13.3602 -13.3602 -2.6198 -2.6198 2.8358 2.8358 4.7111 4.7111 6.1094 6.1094 8.4571 8.4571 9.2787 9.2787 9.9246 9.9246 10.4535 10.4536 12.0597 12.0599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1598 ( 2190 PWs) bands (ev): -32.4576 -32.4576 -13.7595 -13.7595 -13.4028 -13.4028 -13.3590 -13.3590 -2.5224 -2.5224 2.9011 2.9011 4.7137 4.7137 5.3472 5.3472 8.8553 8.8553 8.9066 8.9066 10.2294 10.2294 10.7859 10.7859 11.7475 11.9862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3196 ( 2195 PWs) bands (ev): -32.4567 -32.4567 -13.7691 -13.7691 -13.4169 -13.4169 -13.3562 -13.3562 -2.3114 -2.3114 3.0416 3.0416 4.2321 4.2321 4.8361 4.8361 8.4306 8.4306 9.4123 9.4123 9.4717 9.4717 11.4164 11.4164 12.0407 12.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.4795 ( 2194 PWs) bands (ev): -32.4562 -32.4562 -13.7743 -13.7743 -13.4235 -13.4235 -13.3547 -13.3547 -2.1960 -2.1960 3.1177 3.1177 3.8293 3.8293 4.8414 4.8414 8.2559 8.2559 9.1061 9.1061 9.7501 9.7501 11.1192 11.1192 12.1751 12.1752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2183 PWs) bands (ev): -32.4559 -32.4559 -13.7666 -13.7666 -13.4066 -13.4066 -13.3749 -13.3749 -1.7803 -1.7803 1.2574 1.2574 3.9649 3.9649 6.4532 6.4532 8.3049 8.3049 9.1703 9.1703 10.1714 10.1714 11.1275 11.1275 11.9344 11.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9582 0.9582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1598 ( 2192 PWs) bands (ev): -32.4554 -32.4554 -13.7696 -13.7696 -13.4116 -13.4116 -13.3752 -13.3752 -1.7170 -1.7170 1.3180 1.3180 4.0081 4.0081 5.9025 5.9025 8.0576 8.0576 8.9667 8.9667 10.6186 10.6186 11.6160 11.6160 12.0226 12.0226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3196 ( 2188 PWs) bands (ev): -32.4545 -32.4545 -13.7764 -13.7764 -13.4229 -13.4229 -13.3734 -13.3734 -1.5849 -1.5849 1.4517 1.4517 4.1073 4.1073 5.0749 5.0749 7.3964 7.3964 9.0768 9.0768 10.9922 10.9922 11.6177 11.6177 12.7175 12.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4795 ( 2182 PWs) bands (ev): -32.4540 -32.4540 -13.7801 -13.7801 -13.4286 -13.4286 -13.3720 -13.3720 -1.5157 -1.5157 1.5265 1.5265 4.1837 4.1837 4.7000 4.7000 7.0980 7.0980 9.1671 9.1671 11.3167 11.3167 11.4631 11.4631 12.3944 12.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2190 PWs) bands (ev): -32.4549 -32.4549 -13.7720 -13.7720 -13.4128 -13.4128 -13.3798 -13.3798 -0.9801 -0.9801 0.1792 0.1792 3.7094 3.7094 6.7180 6.7180 8.1232 8.1232 8.5614 8.5614 11.1009 11.1009 11.5128 11.5128 11.8326 11.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1598 ( 2189 PWs) bands (ev): -32.4544 -32.4544 -13.7745 -13.7745 -13.4165 -13.4165 -13.3810 -13.3810 -0.9653 -0.9653 0.2742 0.2742 3.7682 3.7682 6.3481 6.3481 7.5352 7.5352 8.6390 8.6390 11.3098 11.3098 11.6859 11.6859 12.5819 12.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3196 ( 2185 PWs) bands (ev): -32.4535 -32.4535 -13.7800 -13.7800 -13.4259 -13.4259 -13.3802 -13.3802 -0.9347 -0.9347 0.4789 0.4789 3.8940 3.8940 5.7760 5.7760 6.6151 6.6151 8.8804 8.8804 11.4372 11.4372 12.3991 12.3991 12.6377 12.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.4795 ( 2190 PWs) bands (ev): -32.4530 -32.4530 -13.7832 -13.7832 -13.4311 -13.4311 -13.3790 -13.3790 -0.9190 -0.9190 0.5902 0.5902 3.9649 3.9649 5.5392 5.5392 6.2081 6.2081 9.1135 9.1135 11.1368 11.1368 12.7587 12.7587 12.9372 12.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2206 PWs) bands (ev): -32.4546 -32.4546 -13.7724 -13.7724 -13.4056 -13.4056 -13.3911 -13.3911 -0.8575 -0.8575 0.3059 0.3059 2.9457 2.9457 6.9793 6.9793 8.0081 8.0081 9.9380 9.9380 10.0915 10.0916 11.5051 11.5051 12.8889 12.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1598 ( 2188 PWs) bands (ev): -32.4542 -32.4542 -13.7747 -13.7747 -13.4097 -13.4097 -13.3915 -13.3915 -0.8238 -0.8238 0.3407 0.3407 3.0714 3.0714 6.5223 6.5223 7.4291 7.4291 10.3754 10.3754 10.7669 10.7669 11.6030 11.6030 12.2354 12.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3196 ( 2181 PWs) bands (ev): -32.4532 -32.4532 -13.7802 -13.7802 -13.4210 -13.4210 -13.3884 -13.3884 -0.7550 -0.7550 0.4134 0.4134 3.3508 3.3508 5.8424 5.8424 6.6956 6.6956 10.7878 10.7878 11.0951 11.0951 11.2049 11.2050 12.6045 12.6049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.4795 ( 2198 PWs) bands (ev): -32.4528 -32.4528 -13.7834 -13.7834 -13.4270 -13.4270 -13.3864 -13.3864 -0.7197 -0.7197 0.4515 0.4515 3.5101 3.5101 5.5563 5.5563 6.4114 6.4114 10.4221 10.4221 10.9407 10.9407 11.6809 11.6809 12.7864 12.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3476 ev ! total energy = -97.98223143 Ry Harris-Foulkes estimate = -97.98223143 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.74733936 Ry hartree contribution = 18.55077287 Ry xc contribution = -24.51509969 Ry ewald contribution = -67.27051231 Ry smearing contrib. (-TS) = -0.00005296 Ry convergence has been achieved in 7 iterations Writing output data file CaSi2.save init_run : 0.49s CPU 1.00s WALL ( 1 calls) electrons : 12.68s CPU 15.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.52s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.54s CPU 12.40s WALL ( 8 calls) sum_band : 1.76s CPU 1.77s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.37s CPU 0.39s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 544 calls) cegterg : 10.03s CPU 10.22s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.76s WALL ( 256 calls) addusdens : 0.20s CPU 0.20s WALL ( 8 calls) Called by *egterg: h_psi : 4.56s CPU 4.68s WALL ( 1741 calls) s_psi : 0.34s CPU 0.32s WALL ( 1741 calls) g_psi : 0.02s CPU 0.01s WALL ( 1453 calls) cdiaghg : 4.62s CPU 4.73s WALL ( 1677 calls) cegterg:over : 0.28s CPU 0.24s WALL ( 1453 calls) cegterg:upda : 0.16s CPU 0.21s WALL ( 1453 calls) cegterg:last : 0.05s CPU 0.06s WALL ( 261 calls) cdiaghg:chol : 0.26s CPU 0.24s WALL ( 1677 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 1677 calls) cdiaghg:para : 0.30s CPU 0.32s WALL ( 3354 calls) Called by h_psi: h_psi:vloc : 3.86s CPU 3.94s WALL ( 1741 calls) h_psi:vnl : 0.70s CPU 0.73s WALL ( 1741 calls) add_vuspsi : 0.36s CPU 0.39s WALL ( 1741 calls) General routines calbec : 0.45s CPU 0.42s WALL ( 1997 calls) fft : 0.04s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 4.16s CPU 4.25s WALL ( 94568 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.27s CPU 2.23s WALL ( 94874 calls) PWSCF : 15.40s CPU 22.75s WALL This run was terminated on: 16:27:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=