Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 32 9 3321 1460 218 Max 58 33 11 3327 1485 225 Sum 2029 1159 337 119621 52825 8005 bravais-lattice index = 14 lattice parameter (alat) = 9.5053 a.u. unit-cell volume = 1215.4439 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.505322 celldm(2)= 1.000000 celldm(3)= 1.634195 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 1.634195 ) 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 0.611922 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 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 ) ( -0.8170974 ) 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 ) ( 0.8170974 ) 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 ) ( -0.8170974 ) 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 ) ( -0.8170974 ) 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 ) ( 0.8170974 ) 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 ) ( 0.8170974 ) 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 ) ( 0.8170974 ) 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 ) ( -0.8170974 ) 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 ) ( 0.8170974 ) 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 ) ( 0.8170974 ) 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 ) ( -0.8170974 ) 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 ) ( -0.8170974 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2039740), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2039740), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2039740), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2039740), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2039740), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2039740), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2039740), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 119621 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 52825 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 370, 76) NL pseudopotentials 0.70 Mb ( 185, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3324) G-vector shells 0.01 Mb ( 1521) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.72 Mb ( 370, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 33.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 7.2 secs total energy = -304.57720665 Ry Harris-Foulkes estimate = -307.16285858 Ry estimated scf accuracy < 3.63400265 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-03, avg # of iterations = 3.1 total cpu time spent up to now is 11.4 secs total energy = -305.64644320 Ry Harris-Foulkes estimate = -306.76025127 Ry estimated scf accuracy < 2.14395105 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 1.9 total cpu time spent up to now is 14.0 secs total energy = -305.63207635 Ry Harris-Foulkes estimate = -305.82156328 Ry estimated scf accuracy < 0.27924274 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 4.8 total cpu time spent up to now is 19.2 secs total energy = -306.08151232 Ry Harris-Foulkes estimate = -306.32623701 Ry estimated scf accuracy < 0.74578926 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 21.6 secs total energy = -306.00915755 Ry Harris-Foulkes estimate = -306.10133992 Ry estimated scf accuracy < 0.29558449 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 2.1 total cpu time spent up to now is 24.8 secs total energy = -306.09427190 Ry Harris-Foulkes estimate = -306.08573606 Ry estimated scf accuracy < 0.00620786 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-06, avg # of iterations = 5.9 total cpu time spent up to now is 30.5 secs total energy = -306.08925689 Ry Harris-Foulkes estimate = -306.09896031 Ry estimated scf accuracy < 0.03801581 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-06, avg # of iterations = 2.6 total cpu time spent up to now is 33.4 secs total energy = -306.07656997 Ry Harris-Foulkes estimate = -306.08997964 Ry estimated scf accuracy < 0.01791135 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-06, avg # of iterations = 4.0 total cpu time spent up to now is 38.4 secs total energy = -306.09486142 Ry Harris-Foulkes estimate = -306.09635648 Ry estimated scf accuracy < 0.02916117 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-06, avg # of iterations = 1.0 total cpu time spent up to now is 40.8 secs total energy = -306.07781799 Ry Harris-Foulkes estimate = -306.09487776 Ry estimated scf accuracy < 0.02622869 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-06, avg # of iterations = 4.0 total cpu time spent up to now is 45.6 secs total energy = -306.08762139 Ry Harris-Foulkes estimate = -306.08879638 Ry estimated scf accuracy < 0.00593281 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-06, avg # of iterations = 1.0 total cpu time spent up to now is 48.1 secs total energy = -306.08811102 Ry Harris-Foulkes estimate = -306.08767708 Ry estimated scf accuracy < 0.00365521 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 50.5 secs total energy = -306.08506856 Ry Harris-Foulkes estimate = -306.08813022 Ry estimated scf accuracy < 0.00448713 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-06, avg # of iterations = 3.0 total cpu time spent up to now is 54.6 secs total energy = -306.08577694 Ry Harris-Foulkes estimate = -306.08814254 Ry estimated scf accuracy < 0.00360488 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 4.0 total cpu time spent up to now is 58.4 secs total energy = -306.09842054 Ry Harris-Foulkes estimate = -306.08697976 Ry estimated scf accuracy < 0.00055120 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 4.4 total cpu time spent up to now is 63.9 secs total energy = -306.08245627 Ry Harris-Foulkes estimate = -306.11245621 Ry estimated scf accuracy < 0.07979715 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 4.0 total cpu time spent up to now is 69.3 secs total energy = -306.08874530 Ry Harris-Foulkes estimate = -306.08947235 Ry estimated scf accuracy < 0.00797343 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 71.7 secs total energy = -306.08929165 Ry Harris-Foulkes estimate = -306.08875863 Ry estimated scf accuracy < 0.00655720 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 74.1 secs total energy = -306.08785343 Ry Harris-Foulkes estimate = -306.08929832 Ry estimated scf accuracy < 0.00757016 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 3.9 total cpu time spent up to now is 77.3 secs total energy = -306.08529473 Ry Harris-Foulkes estimate = -306.08794469 Ry estimated scf accuracy < 0.00428262 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 4.0 total cpu time spent up to now is 82.2 secs total energy = -306.08698152 Ry Harris-Foulkes estimate = -306.08718765 Ry estimated scf accuracy < 0.00079365 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 84.6 secs total energy = -306.08679042 Ry Harris-Foulkes estimate = -306.08699350 Ry estimated scf accuracy < 0.00040130 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-07, avg # of iterations = 3.1 total cpu time spent up to now is 88.7 secs total energy = -306.08693224 Ry Harris-Foulkes estimate = -306.08694121 Ry estimated scf accuracy < 0.00001974 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.6 total cpu time spent up to now is 91.4 secs total energy = -306.08693322 Ry Harris-Foulkes estimate = -306.08693393 Ry estimated scf accuracy < 0.00000385 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-09, avg # of iterations = 3.1 total cpu time spent up to now is 95.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6627 PWs) bands (ev): -18.9650 -18.9650 -18.5001 -18.5001 -17.3944 -17.3944 -16.6393 -16.6393 -16.6261 -16.6261 -16.6260 -16.6260 -16.6071 -16.6071 -16.6050 -16.6050 -9.3470 -9.3470 -8.1471 -8.1471 -5.6449 -5.6449 -5.2194 -5.2194 -5.2016 -5.2016 -5.1947 -5.1947 -4.9016 -4.9016 -4.8908 -4.8908 -2.3923 -2.3923 -1.9314 -1.9314 -1.9314 -1.9314 -1.5868 -1.5868 -1.5788 -1.5788 -1.2179 -1.2179 -1.1919 -1.1919 -1.1759 -1.1759 -1.1627 -1.1627 -1.1560 -1.1560 -0.0124 -0.0124 -0.0033 -0.0033 1.0953 1.0953 1.1100 1.1100 1.1294 1.1294 1.1387 1.1387 6.8092 6.8092 9.3782 9.3782 9.5935 9.5935 9.9168 9.9168 10.8258 10.8258 10.8474 10.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2040 ( 6610 PWs) bands (ev): -18.8781 -18.8781 -18.6574 -18.6574 -17.1637 -17.1637 -16.7865 -16.7865 -16.6341 -16.6341 -16.6232 -16.6232 -16.6208 -16.6208 -16.6103 -16.6103 -9.0820 -9.0820 -8.4936 -8.4936 -5.4930 -5.4930 -5.2815 -5.2815 -5.1399 -5.1399 -5.1277 -5.1277 -4.9838 -4.9838 -4.9724 -4.9724 -2.0896 -2.0896 -1.8679 -1.8679 -1.8667 -1.8667 -1.7030 -1.7030 -1.6982 -1.6982 -1.4795 -1.4795 -1.2065 -1.2065 -1.1907 -1.1907 -1.1859 -1.1859 -1.1701 -1.1701 0.2947 0.2947 0.3054 0.3054 0.8384 0.8384 0.8511 0.8511 1.1313 1.1313 1.1353 1.1353 7.1791 7.1791 8.1452 8.1452 10.1388 10.1388 10.6214 10.6214 11.0033 11.0033 11.1300 11.1301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0000 ( 6602 PWs) bands (ev): -18.8872 -18.8872 -18.4139 -18.4139 -17.5028 -17.5028 -16.7656 -16.7656 -16.6465 -16.6465 -16.6336 -16.6336 -16.6232 -16.6232 -16.6104 -16.6104 -9.1071 -9.1071 -7.9228 -7.9228 -5.9352 -5.9352 -5.2957 -5.2957 -5.1392 -5.1392 -5.1267 -5.1267 -4.8155 -4.8155 -4.7430 -4.7430 -2.4136 -2.4136 -1.9930 -1.9930 -1.9168 -1.9168 -1.6519 -1.6519 -1.5268 -1.5268 -1.4666 -1.4666 -1.3265 -1.3265 -1.1628 -1.1628 -1.0140 -1.0140 -0.9657 -0.9657 -0.2358 -0.2358 -0.0486 -0.0486 0.8797 0.8797 0.9033 0.9033 0.9202 0.9202 1.1101 1.1101 7.1443 7.1443 9.4808 9.4808 9.9102 9.9102 10.1514 10.1514 10.9018 10.9018 11.1419 11.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.2040 ( 6636 PWs) bands (ev): -18.8012 -18.8012 -18.5793 -18.5793 -17.2753 -17.2753 -16.9219 -16.9219 -16.6403 -16.6403 -16.6287 -16.6287 -16.6277 -16.6277 -16.6164 -16.6164 -8.8574 -8.8574 -8.2833 -8.2833 -5.7189 -5.7189 -5.4241 -5.4241 -5.0596 -5.0596 -5.0253 -5.0253 -4.8997 -4.8997 -4.8391 -4.8391 -2.1484 -2.1484 -1.9185 -1.9185 -1.8501 -1.8501 -1.7678 -1.7678 -1.6740 -1.6740 -1.5771 -1.5771 -1.2782 -1.2782 -1.2315 -1.2315 -1.1441 -1.1441 -1.1017 -1.1017 0.1542 0.1542 0.2616 0.2616 0.6950 0.6950 0.7543 0.7543 0.9217 0.9217 0.9761 0.9761 7.4924 7.4924 8.4074 8.4074 10.3515 10.3515 10.8354 10.8354 11.0423 11.0423 11.1077 11.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 6610 PWs) bands (ev): -18.6787 -18.6787 -18.1809 -18.1809 -17.7776 -17.7776 -17.1249 -17.1249 -16.6553 -16.6553 -16.6443 -16.6443 -16.6318 -16.6318 -16.6189 -16.6189 -8.5291 -8.5291 -7.3822 -7.3822 -6.4987 -6.4987 -5.5522 -5.5522 -4.9839 -4.9839 -4.9726 -4.9726 -4.6438 -4.6438 -4.5591 -4.5591 -2.4407 -2.4407 -2.0916 -2.0916 -1.9276 -1.9276 -1.8427 -1.8427 -1.8313 -1.8313 -1.4866 -1.4866 -1.3456 -1.3456 -1.1378 -1.1378 -0.7782 -0.7782 -0.6636 -0.6636 -0.5969 -0.5969 -0.2497 -0.2497 0.3327 0.3327 0.4880 0.4880 0.5038 0.5038 1.1154 1.1154 8.0307 8.0307 9.6966 9.6966 10.3162 10.3162 10.6098 10.6098 11.0432 11.0432 11.1917 11.1917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2040 ( 6613 PWs) bands (ev): -18.5986 -18.5986 -18.3807 -18.3807 -17.5422 -17.5422 -17.2476 -17.2476 -16.6474 -16.6474 -16.6383 -16.6383 -16.6351 -16.6351 -16.6246 -16.6246 -8.3270 -8.3270 -7.8088 -7.8088 -6.1224 -6.1224 -5.7061 -5.7061 -4.9011 -4.9011 -4.8720 -4.8720 -4.7329 -4.7329 -4.6656 -4.6656 -2.2766 -2.2766 -2.0535 -2.0535 -1.9686 -1.9686 -1.7820 -1.7820 -1.7603 -1.7603 -1.6273 -1.6273 -1.3426 -1.3426 -1.2030 -1.2030 -1.1883 -1.1883 -0.9762 -0.9762 0.0006 0.0006 0.0364 0.0364 0.2749 0.2749 0.4011 0.4011 0.6018 0.6018 0.9212 0.9212 8.3150 8.3150 9.0483 9.0483 10.4492 10.4492 10.6994 10.6994 10.9711 10.9711 11.1461 11.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 6580 PWs) bands (ev): -18.5022 -18.5022 -17.9887 -17.9887 -17.9804 -17.9804 -17.3854 -17.3854 -16.6554 -16.6554 -16.6496 -16.6496 -16.6369 -16.6369 -16.6235 -16.6235 -8.1070 -8.1070 -7.0065 -7.0065 -6.8910 -6.8910 -5.7816 -5.7816 -4.8998 -4.8998 -4.8832 -4.8832 -4.5526 -4.5526 -4.4935 -4.4935 -2.4286 -2.4286 -2.1930 -2.1930 -2.1229 -2.1229 -1.9514 -1.9514 -1.7015 -1.7015 -1.6583 -1.6583 -1.1521 -1.1521 -1.0939 -1.0939 -0.8818 -0.8818 -0.5636 -0.5636 -0.5160 -0.5160 -0.2730 -0.2730 -0.0477 -0.0477 0.1351 0.1351 0.3658 0.3658 1.1182 1.1182 9.0832 9.0832 9.4091 9.4091 9.8120 9.8120 11.0082 11.0082 11.0653 11.0653 11.1486 11.1486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.2040 ( 6618 PWs) bands (ev): -18.4352 -18.4352 -18.2488 -18.2488 -17.7033 -17.7033 -17.4766 -17.4766 -16.6483 -16.6483 -16.6427 -16.6427 -16.6385 -16.6385 -16.6285 -16.6285 -7.9623 -7.9623 -7.5483 -7.5483 -6.3414 -6.3414 -5.9214 -5.9214 -4.8176 -4.8176 -4.7938 -4.7938 -4.6446 -4.6446 -4.5975 -4.5975 -2.3389 -2.3389 -2.2355 -2.2355 -1.9975 -1.9975 -1.8533 -1.8533 -1.6842 -1.6842 -1.6622 -1.6622 -1.3590 -1.3590 -1.2505 -1.2505 -1.0987 -1.0987 -0.9011 -0.9011 -0.1868 -0.1868 -0.0657 -0.0657 0.0426 0.0426 0.2049 0.2049 0.5270 0.5270 0.9187 0.9187 9.2208 9.2208 9.5553 9.5553 9.6910 9.6910 10.3435 10.3435 11.0330 11.0330 11.1320 11.1320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 6621 PWs) bands (ev): -18.7412 -18.7412 -18.2512 -18.2512 -17.6977 -17.6977 -17.0225 -17.0225 -16.6532 -16.6532 -16.6431 -16.6431 -16.6300 -16.6300 -16.6177 -16.6177 -8.6909 -8.6909 -7.5301 -7.5301 -6.3500 -6.3500 -5.4909 -5.4909 -5.0193 -5.0193 -5.0046 -5.0046 -4.6697 -4.6697 -4.6171 -4.6171 -2.4252 -2.4252 -2.1295 -2.1295 -1.8439 -1.8439 -1.8272 -1.8272 -1.8017 -1.8017 -1.3801 -1.3801 -1.2961 -1.2961 -1.1476 -1.1476 -1.0029 -1.0029 -0.6427 -0.6427 -0.5719 -0.5719 -0.1061 -0.1061 0.3948 0.3948 0.5308 0.5308 0.7759 0.7759 1.0246 1.0246 7.7551 7.7551 9.6411 9.6411 10.4251 10.4251 10.4344 10.4344 11.0858 11.0858 11.3936 11.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.2040 ( 6623 PWs) bands (ev): -18.6586 -18.6586 -18.4377 -18.4377 -17.4681 -17.4681 -17.1554 -17.1554 -16.6460 -16.6460 -16.6371 -16.6371 -16.6338 -16.6338 -16.6233 -16.6233 -8.4728 -8.4728 -7.9326 -7.9326 -6.0232 -6.0232 -5.6357 -5.6357 -4.9311 -4.9311 -4.9177 -4.9177 -4.7573 -4.7573 -4.7181 -4.7181 -2.2147 -2.2147 -2.0534 -2.0534 -1.9036 -1.9036 -1.8983 -1.8983 -1.7305 -1.7305 -1.4892 -1.4892 -1.3087 -1.3087 -1.2869 -1.2869 -1.0920 -1.0920 -1.0633 -1.0633 -0.0041 -0.0041 0.1911 0.1911 0.3729 0.3729 0.5197 0.5197 0.6978 0.6978 0.8166 0.8166 8.0608 8.0608 8.8604 8.8604 10.5860 10.5860 10.9641 10.9641 10.9982 10.9982 11.0404 11.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.0000 ( 6611 PWs) bands (ev): -18.5036 -18.5036 -17.9868 -17.9868 -17.9819 -17.9819 -17.3799 -17.3799 -16.6557 -16.6557 -16.6501 -16.6501 -16.6383 -16.6383 -16.6266 -16.6266 -8.0900 -8.0900 -6.9691 -6.9691 -6.9151 -6.9151 -5.8593 -5.8593 -4.8709 -4.8709 -4.8569 -4.8569 -4.5743 -4.5743 -4.5014 -4.5014 -2.4126 -2.4126 -2.2907 -2.2907 -2.1579 -2.1579 -2.0095 -2.0095 -1.6931 -1.6931 -1.3535 -1.3535 -1.1083 -1.1083 -1.0497 -1.0497 -0.8785 -0.8785 -0.7769 -0.7769 -0.3402 -0.3402 -0.2487 -0.2487 -0.1863 -0.1863 0.1530 0.1530 0.3856 0.3856 0.9961 0.9961 8.7858 8.7858 9.8026 9.8026 10.0466 10.0466 11.0015 11.0015 11.0805 11.0805 11.2981 11.2981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.2040 ( 6613 PWs) bands (ev): -18.4365 -18.4365 -18.2496 -18.2496 -17.7014 -17.7014 -17.4724 -17.4724 -16.6502 -16.6502 -16.6426 -16.6426 -16.6402 -16.6402 -16.6299 -16.6299 -7.9459 -7.9459 -7.5333 -7.5333 -6.3546 -6.3546 -5.9718 -5.9718 -4.8091 -4.8091 -4.7780 -4.7780 -4.6573 -4.6573 -4.5968 -4.5968 -2.3187 -2.3187 -2.2139 -2.2139 -2.1261 -2.1261 -2.0134 -2.0134 -1.5867 -1.5867 -1.4492 -1.4492 -1.3620 -1.3620 -1.2237 -1.2237 -1.0177 -1.0177 -0.9221 -0.9221 -0.1719 -0.1719 -0.1308 -0.1308 0.0868 0.0868 0.3059 0.3059 0.4052 0.4052 0.7902 0.7902 8.9968 8.9968 9.4895 9.4895 10.1980 10.1980 10.6107 10.6107 11.0498 11.0498 11.0963 11.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 6612 PWs) bands (ev): -18.2543 -18.2543 -18.2516 -18.2516 -17.6968 -17.6968 -17.6918 -17.6918 -16.6593 -16.6593 -16.6461 -16.6461 -16.6447 -16.6447 -16.6333 -16.6333 -7.5006 -7.5006 -7.4945 -7.4945 -6.4017 -6.4017 -6.3928 -6.3928 -4.8024 -4.8024 -4.6877 -4.6877 -4.6859 -4.6859 -4.4409 -4.4409 -2.4750 -2.4750 -2.2892 -2.2892 -2.2830 -2.2830 -2.1284 -2.1284 -1.6634 -1.6634 -1.0275 -1.0275 -1.0272 -1.0272 -0.8361 -0.8361 -0.8302 -0.8302 -0.7877 -0.7877 -0.5027 -0.5027 -0.4948 -0.4948 -0.3077 -0.3077 0.1392 0.1392 0.1518 0.1518 0.8826 0.8826 9.4630 9.4630 9.8506 9.8506 10.2256 10.2256 10.2291 10.2291 11.3323 11.3323 11.6069 11.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.2040 ( 6603 PWs) bands (ev): -18.2504 -18.2504 -18.2477 -18.2477 -17.7046 -17.7046 -17.6996 -17.6996 -16.6544 -16.6544 -16.6457 -16.6457 -16.6400 -16.6400 -16.6339 -16.6339 -7.5388 -7.5388 -7.5324 -7.5324 -6.3391 -6.3391 -6.3307 -6.3307 -4.7194 -4.7194 -4.7084 -4.7084 -4.7056 -4.7056 -4.5383 -4.5383 -2.4010 -2.4010 -2.2379 -2.2379 -2.1746 -2.1746 -2.1658 -2.1658 -1.4999 -1.4999 -1.3865 -1.3865 -1.3864 -1.3864 -1.1381 -1.1381 -0.6919 -0.6919 -0.6867 -0.6867 -0.5089 -0.5089 -0.5010 -0.5010 0.1392 0.1392 0.2546 0.2546 0.2664 0.2664 0.6674 0.6674 9.5419 9.5419 9.7303 9.7303 10.3809 10.3809 10.3842 10.3842 11.0193 11.0193 11.0246 11.0246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9780 ev ! total energy = -306.08693556 Ry Harris-Foulkes estimate = -306.08693556 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -227.80468885 Ry hartree contribution = 144.85313757 Ry xc contribution = -87.27542631 Ry ewald contribution = -135.85995797 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file SiO2.save init_run : 1.30s CPU 1.39s WALL ( 1 calls) electrons : 91.51s CPU 92.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.04s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 77.15s CPU 78.15s WALL ( 25 calls) sum_band : 11.92s CPU 12.01s WALL ( 25 calls) v_of_rho : 0.19s CPU 0.18s WALL ( 26 calls) v_h : 0.02s CPU 0.01s WALL ( 26 calls) v_xc : 0.17s CPU 0.16s WALL ( 26 calls) newd : 2.07s CPU 2.13s WALL ( 26 calls) mix_rho : 0.14s CPU 0.14s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.32s WALL ( 714 calls) cegterg : 73.62s CPU 74.46s WALL ( 350 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.89s WALL ( 350 calls) addusdens : 1.38s CPU 1.38s WALL ( 25 calls) Called by *egterg: h_psi : 45.63s CPU 46.26s WALL ( 1370 calls) s_psi : 4.48s CPU 4.49s WALL ( 1370 calls) g_psi : 0.15s CPU 0.12s WALL ( 1006 calls) cdiaghg : 15.00s CPU 15.21s WALL ( 1356 calls) cegterg:over : 3.34s CPU 3.32s WALL ( 1006 calls) cegterg:upda : 2.38s CPU 2.46s WALL ( 1006 calls) cegterg:last : 1.21s CPU 1.22s WALL ( 405 calls) cdiaghg:chol : 0.90s CPU 0.92s WALL ( 1356 calls) cdiaghg:inve : 0.63s CPU 0.61s WALL ( 1356 calls) cdiaghg:para : 1.06s CPU 1.13s WALL ( 2712 calls) Called by h_psi: h_psi:vloc : 36.70s CPU 37.18s WALL ( 1370 calls) h_psi:vnl : 8.75s CPU 8.89s WALL ( 1370 calls) add_vuspsi : 4.54s CPU 4.60s WALL ( 1370 calls) General routines calbec : 5.64s CPU 5.71s WALL ( 1720 calls) fft : 0.36s CPU 0.33s WALL ( 790 calls) ffts : 0.02s CPU 0.04s WALL ( 204 calls) fftw : 39.70s CPU 40.10s WALL ( 373896 calls) interpolate : 0.14s CPU 0.14s WALL ( 204 calls) Parallel routines fft_scatter : 13.50s CPU 13.70s WALL ( 374890 calls) PWSCF : 1m35.14s CPU 1m37.20s WALL This run was terminated on: 20:57:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=