Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:40 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 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 35 22 6 2097 1099 166 Max 36 23 7 2106 1121 173 Sum 1261 823 241 75595 39847 6135 bravais-lattice index = 14 lattice parameter (alat) = 8.1258 a.u. unit-cell volume = 974.6992 (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 = 45.0000 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)= 8.125822 celldm(2)= 1.000000 celldm(3)= 2.097674 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 2.097674 ) 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 0.476718 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Si 4.00 28.08550 Si( 1.00) Zn 12.00 65.40900 Zn( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 ) ( 1.0488372 ) 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 0.1589061), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1589061), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1589061), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1589061), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1589061), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1589061), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1589061), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1589061), 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: 75595 G-vectors FFT dimensions: ( 45, 45, 96) Smooth grid: 39847 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 288, 62) NL pseudopotentials 0.45 Mb ( 144, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2099) G-vector shells 0.01 Mb ( 971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 288, 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= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 51.97686, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 49.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 4.4 total cpu time spent up to now is 10.5 secs total energy = -460.04324604 Ry Harris-Foulkes estimate = -460.12214580 Ry estimated scf accuracy < 0.14806671 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 4.7 total cpu time spent up to now is 13.5 secs total energy = -460.07125017 Ry Harris-Foulkes estimate = -460.10965181 Ry estimated scf accuracy < 0.07319443 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 2.6 total cpu time spent up to now is 16.0 secs total energy = -460.08973394 Ry Harris-Foulkes estimate = -460.09010821 Ry estimated scf accuracy < 0.00201497 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 5.9 total cpu time spent up to now is 19.7 secs total energy = -460.09011901 Ry Harris-Foulkes estimate = -460.09048481 Ry estimated scf accuracy < 0.00075958 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 2.0 total cpu time spent up to now is 22.1 secs total energy = -460.09027054 Ry Harris-Foulkes estimate = -460.09029633 Ry estimated scf accuracy < 0.00006166 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.1 total cpu time spent up to now is 24.8 secs total energy = -460.09027961 Ry Harris-Foulkes estimate = -460.09028143 Ry estimated scf accuracy < 0.00000443 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 3.6 total cpu time spent up to now is 27.6 secs total energy = -460.09028093 Ry Harris-Foulkes estimate = -460.09028098 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 30.2 secs total energy = -460.09028096 Ry Harris-Foulkes estimate = -460.09028097 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 3.1 total cpu time spent up to now is 32.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4963 PWs) bands (ev): -27.3557 -27.3557 -27.3528 -27.3528 -10.1745 -10.1745 -10.1425 -10.1425 -9.0906 -9.0906 -9.0131 -9.0131 -8.9810 -8.9810 -8.9721 -8.9721 -1.1511 -1.1511 -0.5593 -0.5593 0.4658 0.4658 0.4841 0.4841 0.5963 0.5963 0.6708 0.6708 0.7833 0.7833 0.8023 0.8023 0.9035 0.9035 0.9271 0.9271 0.9509 0.9509 1.1225 1.1225 4.2573 4.2573 7.2652 7.2652 7.6942 7.6942 7.7168 7.7168 8.4577 8.4577 8.4993 8.4993 8.5231 8.5231 9.3406 9.3406 9.8085 9.8085 9.9583 9.9583 9.9829 9.9829 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 0.1589 ( 4968 PWs) bands (ev): -27.3550 -27.3550 -27.3535 -27.3535 -10.1661 -10.1661 -10.1501 -10.1501 -9.0722 -9.0722 -9.0335 -9.0335 -8.9788 -8.9788 -8.9744 -8.9744 -1.0111 -1.0111 -0.7147 -0.7147 0.4704 0.4704 0.4796 0.4796 0.6109 0.6109 0.6481 0.6481 0.7881 0.7881 0.7976 0.7976 0.9093 0.9093 0.9211 0.9211 0.9738 0.9738 1.0511 1.0511 4.8094 4.8094 6.1047 6.1047 7.8372 7.8372 7.8620 7.8620 8.2008 8.2008 8.2335 8.2335 9.4357 9.4357 9.5170 9.5170 9.8873 9.8873 10.2107 10.2107 10.2402 10.2402 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 0.1650-0.0000 ( 4997 PWs) bands (ev): -27.3539 -27.3539 -27.3510 -27.3510 -10.1813 -10.1813 -10.1532 -10.1532 -9.0919 -9.0919 -9.0220 -9.0220 -8.9999 -8.9999 -8.9928 -8.9928 -0.9506 -0.9506 -0.4691 -0.4691 0.4829 0.4829 0.4900 0.4900 0.6026 0.6026 0.6593 0.6593 0.8074 0.8074 0.8133 0.8133 0.9041 0.9041 0.9167 0.9167 0.9671 0.9671 1.1432 1.1432 4.5540 4.5540 6.3431 6.3431 6.7818 6.7818 7.2343 7.2343 7.5211 7.5211 7.7623 7.7623 8.7064 8.7064 9.8078 9.8078 9.9191 9.9191 10.4669 10.4669 10.9683 10.9683 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 0.1589 ( 4974 PWs) bands (ev): -27.3532 -27.3532 -27.3518 -27.3518 -10.1739 -10.1739 -10.1599 -10.1599 -9.0747 -9.0747 -9.0391 -9.0391 -8.9994 -8.9994 -8.9952 -8.9952 -0.8327 -0.8327 -0.5909 -0.5909 0.4843 0.4843 0.4879 0.4879 0.6149 0.6149 0.6434 0.6434 0.8079 0.8079 0.8110 0.8110 0.9064 0.9064 0.9131 0.9131 0.9932 0.9932 1.0745 1.0745 5.0462 5.0462 6.1727 6.1727 6.4751 6.4751 6.7277 6.7277 7.5838 7.5838 7.7064 7.7064 9.3681 9.3681 9.7574 9.7574 10.2786 10.2786 10.6752 10.6752 10.7343 10.7343 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 ( 4973 PWs) bands (ev): -27.3498 -27.3498 -27.3470 -27.3470 -10.1983 -10.1983 -10.1786 -10.1786 -9.1015 -9.1015 -9.0716 -9.0716 -9.0295 -9.0295 -9.0093 -9.0093 -0.4457 -0.4457 -0.2541 -0.2541 0.5138 0.5138 0.5209 0.5209 0.6301 0.6301 0.6635 0.6635 0.8477 0.8477 0.8553 0.8553 0.9014 0.9014 0.9116 0.9116 1.0358 1.0358 1.2459 1.2459 4.5500 4.5500 4.9372 4.9372 5.3458 5.3458 6.8984 6.8984 7.1729 7.1729 7.1969 7.1969 8.6414 8.6414 8.8090 8.8090 9.9181 9.9181 10.5147 10.5147 11.4794 11.4794 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 0.1589 ( 4985 PWs) bands (ev): -27.3491 -27.3491 -27.3477 -27.3477 -10.1931 -10.1931 -10.1832 -10.1832 -9.0901 -9.0901 -9.0746 -9.0746 -9.0289 -9.0289 -9.0194 -9.0194 -0.3926 -0.3926 -0.2965 -0.2965 0.5151 0.5151 0.5187 0.5187 0.6390 0.6390 0.6559 0.6559 0.8493 0.8493 0.8531 0.8531 0.9027 0.9027 0.9077 0.9077 1.0764 1.0764 1.1795 1.1795 4.6031 4.6031 4.7630 4.7630 5.8085 5.8085 6.6711 6.6711 6.9700 6.9700 7.1141 7.1141 8.7520 8.7520 8.8390 8.8390 9.9697 9.9697 10.5207 10.5207 11.3178 11.3179 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 ( 4963 PWs) bands (ev): -27.3465 -27.3465 -27.3438 -27.3438 -10.2135 -10.2135 -10.2001 -10.2001 -9.1212 -9.1212 -9.1140 -9.1140 -9.0440 -9.0440 -9.0109 -9.0109 -0.0992 -0.0992 -0.0173 -0.0173 0.5363 0.5363 0.5472 0.5472 0.6971 0.6971 0.7055 0.7055 0.8765 0.8765 0.8888 0.8888 0.9115 0.9115 0.9219 0.9219 1.3597 1.3597 1.5167 1.5167 3.0580 3.0580 3.6806 3.6806 6.3503 6.3503 6.4434 6.4434 6.9188 6.9188 7.0510 7.0510 8.0035 8.0035 8.2444 8.2444 10.1122 10.1122 10.8176 10.8176 11.4641 11.4641 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 0.7075 0.7075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1589 ( 4979 PWs) bands (ev): -27.3458 -27.3458 -27.3445 -27.3445 -10.2099 -10.2099 -10.2032 -10.2032 -9.1168 -9.1168 -9.1135 -9.1135 -9.0389 -9.0389 -9.0221 -9.0221 -0.0778 -0.0778 -0.0369 -0.0369 0.5388 0.5388 0.5443 0.5443 0.6994 0.6994 0.7036 0.7036 0.8791 0.8791 0.8852 0.8852 0.9134 0.9134 0.9184 0.9184 1.4042 1.4042 1.4826 1.4826 3.1743 3.1743 3.4754 3.4754 6.5501 6.5501 6.6386 6.6386 6.7875 6.7875 7.0046 7.0046 8.0806 8.0806 8.3370 8.3370 9.6747 9.6747 9.7345 9.7345 12.0697 12.0698 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 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4969 PWs) bands (ev): -27.3509 -27.3509 -27.3481 -27.3481 -10.1933 -10.1933 -10.1712 -10.1712 -9.0959 -9.0959 -9.0539 -9.0539 -9.0228 -9.0228 -9.0113 -9.0113 -0.5946 -0.5946 -0.3127 -0.3127 0.4981 0.4981 0.5131 0.5131 0.6117 0.6117 0.6684 0.6684 0.8258 0.8258 0.8510 0.8510 0.9052 0.9052 0.9066 0.9066 1.0076 1.0076 1.2063 1.2063 5.0983 5.0983 5.1649 5.1649 5.4216 5.4216 6.8183 6.8183 6.9180 6.9180 7.2076 7.2076 9.0995 9.0995 9.1179 9.1179 10.5228 10.5228 10.6925 10.6925 11.2324 11.2325 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 0.1589 ( 4980 PWs) bands (ev): -27.3502 -27.3502 -27.3488 -27.3488 -10.1874 -10.1874 -10.1764 -10.1764 -9.0819 -9.0819 -9.0591 -9.0591 -9.0242 -9.0242 -9.0202 -9.0202 -0.5204 -0.5204 -0.3782 -0.3782 0.4988 0.4988 0.5116 0.5116 0.6165 0.6165 0.6636 0.6636 0.8260 0.8260 0.8495 0.8495 0.9039 0.9039 0.9049 0.9049 1.0424 1.0424 1.1393 1.1393 5.1666 5.1666 5.3281 5.3281 5.5561 5.5561 6.4472 6.4472 6.9178 6.9178 6.9521 6.9521 9.1723 9.1723 9.7979 9.7979 9.8958 9.8958 10.7078 10.7078 10.8327 10.8327 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 ( 4965 PWs) bands (ev): -27.3472 -27.3472 -27.3445 -27.3445 -10.2094 -10.2094 -10.1943 -10.1943 -9.1081 -9.1081 -9.0987 -9.0987 -9.0508 -9.0508 -9.0180 -9.0180 -0.1469 -0.1469 -0.0817 -0.0817 0.5267 0.5267 0.5326 0.5326 0.6114 0.6114 0.7579 0.7579 0.8578 0.8578 0.8822 0.8822 0.9021 0.9021 0.9141 0.9141 1.2052 1.2052 1.4208 1.4208 3.7663 3.7663 4.0439 4.0439 6.0039 6.0039 6.0395 6.0395 6.2507 6.2507 7.1764 7.1764 8.3928 8.3928 9.3942 9.3942 10.2671 10.2671 10.6595 10.6595 11.1220 11.1220 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 0.1589 ( 4966 PWs) bands (ev): -27.3465 -27.3465 -27.3452 -27.3452 -10.2054 -10.2054 -10.1978 -10.1978 -9.1019 -9.1019 -9.0977 -9.0977 -9.0470 -9.0470 -9.0301 -9.0301 -0.1414 -0.1414 -0.0826 -0.0826 0.5276 0.5276 0.5319 0.5319 0.6122 0.6122 0.7579 0.7579 0.8580 0.8580 0.8824 0.8824 0.9020 0.9020 0.9113 0.9113 1.2497 1.2497 1.3744 1.3744 3.8198 3.8198 3.9551 3.9551 6.0254 6.0254 6.0506 6.0506 6.4837 6.4837 6.9728 6.9728 8.4316 8.4316 8.9961 8.9961 10.3260 10.3260 10.6951 10.6951 11.4908 11.4908 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 ( 4964 PWs) bands (ev): -27.3455 -27.3455 -27.3429 -27.3429 -10.2171 -10.2171 -10.2049 -10.2049 -9.1186 -9.1186 -9.1180 -9.1180 -9.0578 -9.0578 -9.0203 -9.0203 -0.0410 -0.0410 0.0779 0.0779 0.5347 0.5347 0.5520 0.5520 0.6154 0.6154 0.7967 0.7967 0.8773 0.8773 0.8933 0.8933 0.9033 0.9033 0.9216 0.9216 1.5781 1.5781 1.7108 1.7108 2.8557 2.8557 3.3690 3.3690 5.7674 5.7674 6.0209 6.0209 6.8403 6.8403 6.8910 6.8910 8.0448 8.0448 9.3058 9.3058 9.8699 9.8699 10.8549 10.8549 11.8378 11.8379 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 0.1043 0.1043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1589 ( 4969 PWs) bands (ev): -27.3449 -27.3449 -27.3436 -27.3436 -10.2137 -10.2137 -10.2077 -10.2077 -9.1163 -9.1163 -9.1155 -9.1155 -9.0517 -9.0517 -9.0324 -9.0324 -0.0287 -0.0287 0.0667 0.0667 0.5355 0.5355 0.5506 0.5506 0.6159 0.6159 0.7963 0.7963 0.8791 0.8791 0.8900 0.8900 0.9035 0.9035 0.9211 0.9211 1.5951 1.5951 1.6966 1.6966 2.9719 2.9719 3.2269 3.2269 5.8182 5.8182 5.9345 5.9345 6.9802 6.9802 7.0287 7.0287 8.0477 8.0477 8.6166 8.6166 10.3069 10.3069 10.5438 10.5438 11.9458 11.9458 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 0.0857 0.0857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4963 PWs) bands (ev): -27.3451 -27.3451 -27.3425 -27.3425 -10.2180 -10.2180 -10.2062 -10.2062 -9.1153 -9.1153 -9.1045 -9.1045 -9.0773 -9.0773 -9.0309 -9.0309 -0.0103 -0.0103 0.1327 0.1327 0.5321 0.5321 0.5400 0.5400 0.5700 0.5700 0.8423 0.8423 0.8694 0.8694 0.8882 0.8882 0.8956 0.8956 0.9128 0.9128 1.6474 1.6474 1.7737 1.7737 3.2155 3.2155 3.2239 3.2239 4.8880 4.8880 5.7108 5.7108 6.7673 6.7673 7.1259 7.1259 8.4258 8.4258 9.1809 9.1809 10.5998 10.5998 10.7066 10.7066 11.5332 11.5332 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 0.1589 ( 4947 PWs) bands (ev): -27.3445 -27.3445 -27.3432 -27.3432 -10.2148 -10.2148 -10.2089 -10.2089 -9.1111 -9.1111 -9.1045 -9.1045 -9.0689 -9.0689 -9.0445 -9.0445 -0.0084 -0.0084 0.1322 0.1322 0.5315 0.5315 0.5399 0.5399 0.5705 0.5705 0.8412 0.8412 0.8697 0.8697 0.8873 0.8873 0.8963 0.8963 0.9124 0.9124 1.6518 1.6518 1.7732 1.7732 3.2175 3.2175 3.2261 3.2261 5.0550 5.0550 5.4552 5.4552 6.9509 6.9509 7.1588 7.1588 8.2605 8.2605 8.6105 8.6106 11.1534 11.1534 11.6057 11.6057 11.9055 11.9055 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 8.0155 ev ! total energy = -460.09028096 Ry Harris-Foulkes estimate = -460.09028096 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.44186183 Ry hartree contribution = 142.31791088 Ry xc contribution = -143.34201614 Ry ewald contribution = -254.62418158 Ry smearing contrib. (-TS) = -0.00013228 Ry convergence has been achieved in 9 iterations Writing output data file SrZnSi.save init_run : 1.69s CPU 1.76s WALL ( 1 calls) electrons : 27.62s CPU 27.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.86s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 22.06s CPU 22.34s WALL ( 10 calls) sum_band : 4.38s CPU 4.43s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.19s CPU 1.21s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 336 calls) cegterg : 20.76s CPU 20.96s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.04s WALL ( 160 calls) addusdens : 0.86s CPU 0.86s WALL ( 10 calls) Called by *egterg: h_psi : 12.96s CPU 13.05s WALL ( 780 calls) s_psi : 1.17s CPU 1.14s WALL ( 780 calls) g_psi : 0.02s CPU 0.03s WALL ( 604 calls) cdiaghg : 5.34s CPU 5.45s WALL ( 748 calls) cegterg:over : 0.72s CPU 0.69s WALL ( 604 calls) cegterg:upda : 0.58s CPU 0.60s WALL ( 604 calls) cegterg:last : 0.17s CPU 0.19s WALL ( 160 calls) cdiaghg:chol : 0.29s CPU 0.32s WALL ( 748 calls) cdiaghg:inve : 0.17s CPU 0.21s WALL ( 748 calls) cdiaghg:para : 0.32s CPU 0.34s WALL ( 1496 calls) Called by h_psi: h_psi:vloc : 10.47s CPU 10.58s WALL ( 780 calls) h_psi:vnl : 2.44s CPU 2.43s WALL ( 780 calls) add_vuspsi : 1.37s CPU 1.32s WALL ( 780 calls) General routines calbec : 1.42s CPU 1.48s WALL ( 940 calls) fft : 0.10s CPU 0.11s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 11.50s CPU 11.67s WALL ( 128184 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 3.97s CPU 4.01s WALL ( 128568 calls) PWSCF : 32.79s CPU 34.29s WALL This run was terminated on: 21:15:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=