Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:28:45 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 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 34 22 6 1856 1000 152 Max 36 23 7 1860 1021 159 Sum 1237 817 241 66851 36427 5603 bravais-lattice index = 14 lattice parameter (alat) = 8.0200 a.u. unit-cell volume = 863.8977 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 8.019997 celldm(2)= 1.000000 celldm(3)= 1.933789 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 1.933789 ) 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 0.517120 ) 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 PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Zn 12.00 65.40900 Zn( 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 ) ( 0.9668944 ) 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 0.1723732), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1723732), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1723732), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1723732), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1723732), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1723732), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1723732), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1723732), 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: 66851 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 36427 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 258, 62) NL pseudopotentials 0.40 Mb ( 129, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1858) G-vector shells 0.01 Mb ( 878) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 258, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.98235, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 8.0 total cpu time spent up to now is 11.5 secs total energy = -469.81288396 Ry Harris-Foulkes estimate = -469.85161667 Ry estimated scf accuracy < 0.09019437 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 5.4 total cpu time spent up to now is 14.4 secs total energy = -469.82864557 Ry Harris-Foulkes estimate = -469.84127018 Ry estimated scf accuracy < 0.02273492 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 3.8 total cpu time spent up to now is 16.9 secs total energy = -469.83433496 Ry Harris-Foulkes estimate = -469.83467297 Ry estimated scf accuracy < 0.00116461 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.24E-06, avg # of iterations = 9.1 total cpu time spent up to now is 21.5 secs total energy = -469.83459889 Ry Harris-Foulkes estimate = -469.83506908 Ry estimated scf accuracy < 0.00106725 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 3.1 total cpu time spent up to now is 23.7 secs total energy = -469.83477691 Ry Harris-Foulkes estimate = -469.83479129 Ry estimated scf accuracy < 0.00002843 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 5.1 total cpu time spent up to now is 27.4 secs total energy = -469.83480217 Ry Harris-Foulkes estimate = -469.83480655 Ry estimated scf accuracy < 0.00001129 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 1.4 total cpu time spent up to now is 29.2 secs total energy = -469.83480079 Ry Harris-Foulkes estimate = -469.83480272 Ry estimated scf accuracy < 0.00000350 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 4.9 total cpu time spent up to now is 31.9 secs total energy = -469.83480231 Ry Harris-Foulkes estimate = -469.83480237 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 4.7 total cpu time spent up to now is 35.0 secs total energy = -469.83480235 Ry Harris-Foulkes estimate = -469.83480236 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-11, avg # of iterations = 5.4 total cpu time spent up to now is 37.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4551 PWs) bands (ev): -33.0061 -33.0061 -33.0033 -33.0033 -14.2861 -14.2861 -14.2638 -14.2638 -13.9309 -13.9309 -13.8934 -13.8934 -13.8783 -13.8783 -13.8725 -13.8725 -1.5058 -1.5058 -0.8573 -0.8573 0.3337 0.3337 0.3533 0.3533 0.5008 0.5008 0.5918 0.5918 0.6447 0.6447 0.6656 0.6656 0.8050 0.8050 0.8357 0.8357 0.8564 0.8564 1.0842 1.0842 3.9600 3.9600 7.5365 7.5365 7.5636 7.5636 7.6385 7.6385 8.5511 8.5511 8.5932 8.5932 8.9752 8.9752 9.4449 9.4449 9.6580 9.6580 9.6732 9.6732 10.2069 10.2069 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 0.0000 0.0000 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 0.1724 ( 4534 PWs) bands (ev): -33.0054 -33.0054 -33.0040 -33.0040 -14.2799 -14.2799 -14.2688 -14.2688 -13.9222 -13.9222 -13.9034 -13.9034 -13.8769 -13.8769 -13.8739 -13.8739 -1.3573 -1.3573 -1.0331 -1.0331 0.3386 0.3386 0.3484 0.3484 0.5183 0.5183 0.5638 0.5638 0.6500 0.6500 0.6604 0.6604 0.8127 0.8127 0.8279 0.8279 0.8826 0.8826 0.9803 0.9803 4.6585 4.6585 6.2427 6.2427 7.7165 7.7165 7.7452 7.7452 8.1887 8.1887 8.2230 8.2230 9.5766 9.5766 9.7413 9.7413 9.8996 9.8996 9.9174 9.9174 10.4963 10.4963 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 0.1110 0.1110 0.0099 0.0099 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 ( 4563 PWs) bands (ev): -33.0055 -33.0055 -33.0027 -33.0027 -14.2881 -14.2881 -14.2677 -14.2677 -13.9322 -13.9322 -13.8957 -13.8957 -13.8848 -13.8848 -13.8789 -13.8789 -1.3052 -1.3052 -0.7360 -0.7360 0.3514 0.3514 0.3609 0.3609 0.5027 0.5027 0.5748 0.5748 0.6726 0.6726 0.6787 0.6787 0.8041 0.8041 0.8241 0.8241 0.8675 0.8675 1.1017 1.1017 4.2271 4.2271 6.1963 6.1963 6.8607 6.8607 7.3335 7.3335 7.6315 7.6315 7.7427 7.7427 8.9670 8.9670 9.7881 9.7881 9.9445 9.9445 10.4980 10.4981 10.7144 10.7144 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 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 0.1724 ( 4560 PWs) bands (ev): -33.0048 -33.0048 -33.0034 -33.0034 -14.2825 -14.2825 -14.2722 -14.2722 -13.9236 -13.9236 -13.9053 -13.9053 -13.8835 -13.8835 -13.8805 -13.8805 -1.1711 -1.1711 -0.8854 -0.8854 0.3534 0.3534 0.3582 0.3582 0.5174 0.5174 0.5542 0.5542 0.6723 0.6723 0.6757 0.6757 0.8079 0.8079 0.8183 0.8183 0.8973 0.8973 1.0002 1.0002 4.8778 4.8778 6.2745 6.2745 6.3791 6.3791 6.7636 6.7636 7.4340 7.4340 7.6409 7.6409 9.4249 9.4249 9.7044 9.7044 10.4286 10.4286 10.5054 10.5054 10.7558 10.7559 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 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 ( 4559 PWs) bands (ev): -33.0040 -33.0040 -33.0013 -33.0013 -14.2933 -14.2933 -14.2767 -14.2767 -13.9357 -13.9357 -13.9081 -13.9081 -13.8917 -13.8917 -13.8912 -13.8912 -0.7761 -0.7761 -0.4487 -0.4487 0.3932 0.3932 0.4018 0.4018 0.5146 0.5146 0.5669 0.5669 0.7215 0.7215 0.7335 0.7335 0.8014 0.8014 0.8109 0.8109 0.9093 0.9093 1.1947 1.1947 4.3440 4.3440 4.9241 4.9241 4.9595 4.9595 6.8381 6.8381 6.9411 6.9411 7.5599 7.5599 8.5667 8.5667 8.9531 8.9531 9.9495 9.9495 10.7754 10.7754 11.3141 11.3141 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 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 0.1724 ( 4565 PWs) bands (ev): -33.0034 -33.0034 -33.0020 -33.0020 -14.2886 -14.2886 -14.2804 -14.2804 -13.9279 -13.9279 -13.9129 -13.9129 -13.8941 -13.8941 -13.8932 -13.8932 -0.6897 -0.6897 -0.5244 -0.5244 0.3948 0.3948 0.3992 0.3992 0.5266 0.5266 0.5533 0.5533 0.7234 0.7234 0.7294 0.7294 0.8017 0.8017 0.8068 0.8068 0.9536 0.9536 1.0873 1.0873 4.4342 4.4342 4.7030 4.7030 5.5863 5.5863 6.8380 6.8380 6.8695 6.8695 6.9200 6.9200 8.7380 8.7380 8.8728 8.8728 10.0374 10.0374 10.8268 10.8268 11.1279 11.1279 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 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 ( 4557 PWs) bands (ev): -33.0029 -33.0029 -33.0002 -33.0002 -14.2979 -14.2979 -14.2845 -14.2845 -13.9397 -13.9397 -13.9209 -13.9209 -13.9002 -13.9002 -13.8928 -13.8928 -0.2804 -0.2804 -0.2316 -0.2316 0.4399 0.4399 0.4473 0.4473 0.5761 0.5761 0.5957 0.5957 0.7789 0.7789 0.7879 0.7879 0.8113 0.8113 0.8161 0.8161 1.1612 1.1612 1.4470 1.4470 2.8334 2.8334 3.5183 3.5183 5.9575 5.9575 6.3761 6.3761 6.6322 6.6322 7.0779 7.0779 8.1607 8.1607 8.4397 8.4397 10.0796 10.0796 11.4335 11.4335 11.4784 11.4784 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 0.4952 0.4952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1724 ( 4557 PWs) bands (ev): -33.0022 -33.0022 -33.0009 -33.0009 -14.2941 -14.2941 -14.2874 -14.2874 -13.9330 -13.9330 -13.9229 -13.9229 -13.9009 -13.9009 -13.8978 -13.8978 -0.2639 -0.2639 -0.2395 -0.2395 0.4409 0.4409 0.4447 0.4447 0.5815 0.5815 0.5913 0.5913 0.7796 0.7796 0.7840 0.7840 0.8119 0.8119 0.8145 0.8145 1.2273 1.2273 1.3699 1.3699 2.9491 2.9491 3.2787 3.2787 6.4068 6.4068 6.4386 6.4386 6.5660 6.5660 7.1554 7.1554 8.1827 8.1827 8.3076 8.3076 9.6676 9.6676 10.0568 10.0568 11.6223 11.6223 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 0.1628 0.1628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4553 PWs) bands (ev): -33.0044 -33.0044 -33.0016 -33.0016 -14.2917 -14.2917 -14.2741 -14.2741 -13.9343 -13.9343 -13.9030 -13.9030 -13.8913 -13.8913 -13.8887 -13.8887 -0.9373 -0.9373 -0.5277 -0.5277 0.3702 0.3702 0.3910 0.3910 0.5067 0.5067 0.5712 0.5712 0.6939 0.6939 0.7262 0.7262 0.8030 0.8030 0.8109 0.8109 0.8932 0.8932 1.1579 1.1579 4.7258 4.7258 4.9800 4.9800 5.4886 5.4886 6.5498 6.5498 6.8158 6.8158 7.6067 7.6067 9.2256 9.2256 9.2530 9.2530 10.4106 10.4106 10.6644 10.6644 11.2594 11.2595 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 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 0.1724 ( 4551 PWs) bands (ev): -33.0037 -33.0037 -33.0023 -33.0023 -14.2868 -14.2868 -14.2780 -14.2780 -13.9261 -13.9261 -13.9095 -13.9095 -13.8926 -13.8926 -13.8903 -13.8903 -0.8339 -0.8339 -0.6271 -0.6271 0.3705 0.3705 0.3898 0.3898 0.5155 0.5155 0.5593 0.5593 0.6935 0.6935 0.7239 0.7239 0.8025 0.8025 0.8074 0.8074 0.9319 0.9319 1.0537 1.0537 4.9995 4.9995 5.3074 5.3074 5.4076 5.4076 6.5512 6.5512 6.7558 6.7558 6.7875 6.7875 9.2447 9.2447 9.8666 9.8666 9.9494 9.9494 10.6328 10.6328 10.7880 10.7880 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 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 ( 4543 PWs) bands (ev): -33.0031 -33.0031 -33.0004 -33.0004 -14.2967 -14.2967 -14.2824 -14.2824 -13.9373 -13.9373 -13.9157 -13.9157 -13.9001 -13.9001 -13.8951 -13.8951 -0.4047 -0.4047 -0.2602 -0.2602 0.4101 0.4101 0.4314 0.4314 0.5035 0.5035 0.6451 0.6451 0.7393 0.7393 0.7801 0.7801 0.8001 0.8001 0.8100 0.8100 1.0260 1.0260 1.3702 1.3702 3.5396 3.5396 4.0128 4.0128 5.5911 5.5911 5.7363 5.7363 6.0812 6.0812 7.3879 7.3879 8.6773 8.6773 9.3774 9.3774 10.6429 10.6429 10.6541 10.6541 11.1091 11.1091 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 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 0.1724 ( 4548 PWs) bands (ev): -33.0025 -33.0025 -33.0011 -33.0011 -14.2926 -14.2926 -14.2855 -14.2855 -13.9299 -13.9299 -13.9178 -13.9178 -13.9014 -13.9014 -13.9002 -13.9002 -0.3679 -0.3679 -0.2839 -0.2839 0.4109 0.4109 0.4300 0.4300 0.5052 0.5052 0.6439 0.6439 0.7389 0.7389 0.7803 0.7803 0.7989 0.7989 0.8070 0.8070 1.0879 1.0879 1.2661 1.2661 3.6232 3.6232 3.8540 3.8540 5.8051 5.8051 5.9081 5.9081 6.1884 6.1884 7.1277 7.1277 8.4924 8.4924 9.1499 9.1499 10.3885 10.3885 10.7019 10.7019 11.4447 11.4447 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 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 ( 4548 PWs) bands (ev): -33.0026 -33.0026 -32.9999 -32.9999 -14.2990 -14.2990 -14.2862 -14.2862 -13.9388 -13.9388 -13.9217 -13.9217 -13.9048 -13.9048 -13.8963 -13.8963 -0.2033 -0.2033 -0.1234 -0.1234 0.4402 0.4402 0.4547 0.4547 0.4977 0.4977 0.6871 0.6871 0.7813 0.7813 0.7951 0.7951 0.8032 0.8032 0.8138 0.8138 1.4520 1.4520 1.5650 1.5650 2.6473 2.6473 3.2181 3.2181 5.4609 5.4609 5.8314 5.8314 6.3933 6.3933 6.8481 6.8481 8.5650 8.5650 9.2830 9.2830 10.3165 10.3165 10.7998 10.7998 11.8197 11.8200 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 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 0.1724 ( 4541 PWs) bands (ev): -33.0019 -33.0019 -33.0005 -33.0005 -14.2954 -14.2954 -14.2889 -14.2889 -13.9320 -13.9320 -13.9226 -13.9226 -13.9057 -13.9057 -13.9023 -13.9023 -0.2003 -0.2003 -0.1203 -0.1203 0.4400 0.4400 0.4535 0.4535 0.4982 0.4982 0.6865 0.6865 0.7813 0.7813 0.7899 0.7899 0.8063 0.8063 0.8135 0.8135 1.4663 1.4663 1.5632 1.5632 2.7392 2.7392 3.0205 3.0205 5.5453 5.5453 5.7280 5.7280 6.7430 6.7430 7.1568 7.1568 8.1958 8.1958 8.7551 8.7551 10.4178 10.4178 10.5179 10.5179 11.7363 11.7363 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 0.0694 0.0694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4545 PWs) bands (ev): -33.0024 -33.0024 -32.9997 -32.9997 -14.2994 -14.2994 -14.2866 -14.2866 -13.9365 -13.9365 -13.9200 -13.9200 -13.9089 -13.9089 -13.9003 -13.9003 -0.1827 -0.1827 -0.0530 -0.0530 0.4279 0.4279 0.4381 0.4381 0.4661 0.4661 0.7430 0.7430 0.7606 0.7606 0.7895 0.7895 0.7935 0.7935 0.8042 0.8042 1.4694 1.4694 1.7119 1.7119 2.9764 2.9764 3.1788 3.1788 4.5491 4.5491 5.3918 5.3918 6.3838 6.3838 7.0326 7.0326 8.8896 8.8896 9.6830 9.6830 10.5588 10.5588 10.8003 10.8003 11.2000 11.2000 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 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 0.1724 ( 4546 PWs) bands (ev): -33.0017 -33.0017 -33.0004 -33.0004 -14.2957 -14.2957 -14.2894 -14.2894 -13.9289 -13.9289 -13.9189 -13.9189 -13.9109 -13.9109 -13.9081 -13.9081 -0.1795 -0.1795 -0.0493 -0.0493 0.4281 0.4281 0.4365 0.4365 0.4662 0.4662 0.7411 0.7411 0.7612 0.7612 0.7849 0.7849 0.7984 0.7984 0.8029 0.8029 1.5087 1.5087 1.6672 1.6672 2.9992 2.9992 3.1011 3.1011 4.7264 4.7264 5.1395 5.1395 6.7790 6.7790 7.2411 7.2411 8.3648 8.3648 8.8329 8.8329 11.0516 11.0516 11.5512 11.5512 11.6521 11.6521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1604 ev ! total energy = -469.83480236 Ry Harris-Foulkes estimate = -469.83480236 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -222.99270670 Ry hartree contribution = 150.03432997 Ry xc contribution = -130.89588145 Ry ewald contribution = -265.98036286 Ry smearing contrib. (-TS) = -0.00018132 Ry convergence has been achieved in 10 iterations Writing output data file CaZnSi.save init_run : 1.29s CPU 1.63s WALL ( 1 calls) electrons : 32.15s CPU 33.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.86s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 26.60s CPU 27.54s WALL ( 11 calls) sum_band : 4.26s CPU 4.29s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.26s CPU 1.28s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 368 calls) cegterg : 25.24s CPU 25.61s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.15s WALL ( 176 calls) addusdens : 0.83s CPU 0.84s WALL ( 11 calls) Called by *egterg: h_psi : 12.51s CPU 12.73s WALL ( 1127 calls) s_psi : 1.34s CPU 1.34s WALL ( 1127 calls) g_psi : 0.02s CPU 0.03s WALL ( 935 calls) cdiaghg : 9.70s CPU 9.62s WALL ( 1095 calls) cegterg:over : 0.94s CPU 0.90s WALL ( 935 calls) cegterg:upda : 0.71s CPU 0.87s WALL ( 935 calls) cegterg:last : 0.17s CPU 0.21s WALL ( 177 calls) cdiaghg:chol : 0.57s CPU 0.56s WALL ( 1095 calls) cdiaghg:inve : 0.32s CPU 0.38s WALL ( 1095 calls) cdiaghg:para : 0.59s CPU 0.63s WALL ( 2190 calls) Called by h_psi: h_psi:vloc : 9.61s CPU 9.83s WALL ( 1127 calls) h_psi:vnl : 2.86s CPU 2.86s WALL ( 1127 calls) add_vuspsi : 1.54s CPU 1.57s WALL ( 1127 calls) General routines calbec : 1.72s CPU 1.68s WALL ( 1303 calls) fft : 0.12s CPU 0.10s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 10.42s CPU 10.66s WALL ( 150612 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 4.37s CPU 4.48s WALL ( 151035 calls) PWSCF : 36.86s CPU 40.85s WALL This run was terminated on: 16:29:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=