Program PWSCF v.5.1.1 starts on 1Aug2015 at 0:43:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 24 7 2026 934 143 Max 41 25 8 2035 955 149 Sum 1945 1159 349 97443 45207 6979 bravais-lattice index = 14 lattice parameter (alat) = 8.7192 a.u. unit-cell volume = 798.0154 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.719196 celldm(2)= 1.000000 celldm(3)= 1.390117 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 1.390117 ) 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 0.719364 ) PseudoPot. # 1 for W read from file: /home/autes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) 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 ) ( -0.4633723 ) 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 ) ( 0.3333333 ) 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 ) ( 0.4633723 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4633723 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4633723 ) 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 ) ( 0.3333333 ) 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 ) ( 0.4633723 ) 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 ) ( -0.3333333 ) 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 ) ( -0.4633723 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4633723 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4633723 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 -E -1 -2C6 -5 -6 -2C3 -7 -8 Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1798410), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3596819), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1798410), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3596819), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1798410), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3596819), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1798410), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3596819), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1798410), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3596819), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1798410), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3596819), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1798410), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3596819), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 97443 G-vectors FFT dimensions: ( 54, 54, 75) Smooth grid: 45207 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 244, 80) NL pseudopotentials 0.35 Mb ( 122, 186) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2035) G-vector shells 0.01 Mb ( 990) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 244, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.45 Mb ( 186, 2, 80) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 65.99498, renormalised to 66.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 43.5 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 6.2 total cpu time spent up to now is 76.8 secs total energy = -536.30141063 Ry Harris-Foulkes estimate = -536.33737044 Ry estimated scf accuracy < 0.15990672 Ry iteration # 2 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 1.6 total cpu time spent up to now is 86.6 secs total energy = -536.30603119 Ry Harris-Foulkes estimate = -536.30938606 Ry estimated scf accuracy < 0.30882081 Ry iteration # 3 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 95.6 secs total energy = -536.22946055 Ry Harris-Foulkes estimate = -536.30709385 Ry estimated scf accuracy < 0.45559053 Ry iteration # 4 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.2 negative rho (up, down): 1.593E-03 0.000E+00 total cpu time spent up to now is 107.4 secs total energy = -536.32066972 Ry Harris-Foulkes estimate = -536.27101446 Ry estimated scf accuracy < 0.73453534 Ry iteration # 5 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 1.2 total cpu time spent up to now is 116.4 secs total energy = -536.15978942 Ry Harris-Foulkes estimate = -536.32491511 Ry estimated scf accuracy < 1.67750842 Ry iteration # 6 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.4 total cpu time spent up to now is 128.9 secs total energy = -536.25960501 Ry Harris-Foulkes estimate = -536.24474519 Ry estimated scf accuracy < 0.80609007 Ry iteration # 7 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 140.4 secs total energy = -536.26061511 Ry Harris-Foulkes estimate = -536.29594452 Ry estimated scf accuracy < 0.32321399 Ry iteration # 8 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 151.6 secs total energy = -536.28081327 Ry Harris-Foulkes estimate = -536.28559344 Ry estimated scf accuracy < 0.40089728 Ry iteration # 9 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 161.9 secs total energy = -536.29100120 Ry Harris-Foulkes estimate = -536.29021159 Ry estimated scf accuracy < 0.00796088 Ry iteration # 10 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 170.7 secs total energy = -536.29111166 Ry Harris-Foulkes estimate = -536.29110067 Ry estimated scf accuracy < 0.00450144 Ry iteration # 11 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-06, avg # of iterations = 1.2 total cpu time spent up to now is 179.7 secs total energy = -536.29104275 Ry Harris-Foulkes estimate = -536.29114358 Ry estimated scf accuracy < 0.00156485 Ry iteration # 12 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 5.5 total cpu time spent up to now is 192.7 secs total energy = -536.29107658 Ry Harris-Foulkes estimate = -536.29106806 Ry estimated scf accuracy < 0.00009444 Ry iteration # 13 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 2.3 total cpu time spent up to now is 202.9 secs total energy = -536.29110750 Ry Harris-Foulkes estimate = -536.29108192 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 5.0 total cpu time spent up to now is 224.9 secs total energy = -536.29111868 Ry Harris-Foulkes estimate = -536.29110832 Ry estimated scf accuracy < 0.00000355 Ry iteration # 15 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 235.9 secs total energy = -536.29112359 Ry Harris-Foulkes estimate = -536.29111870 Ry estimated scf accuracy < 0.00000446 Ry iteration # 16 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.5 total cpu time spent up to now is 248.0 secs total energy = -536.29112799 Ry Harris-Foulkes estimate = -536.29112366 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 257.8 secs total energy = -536.29113001 Ry Harris-Foulkes estimate = -536.29112799 Ry estimated scf accuracy < 0.00000067 Ry iteration # 18 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.6 total cpu time spent up to now is 267.1 secs total energy = -536.29113107 Ry Harris-Foulkes estimate = -536.29113001 Ry estimated scf accuracy < 0.00000159 Ry iteration # 19 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.1 total cpu time spent up to now is 278.6 secs total energy = -536.29113124 Ry Harris-Foulkes estimate = -536.29113110 Ry estimated scf accuracy < 0.00000625 Ry iteration # 20 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 287.4 secs total energy = -536.29113129 Ry Harris-Foulkes estimate = -536.29113124 Ry estimated scf accuracy < 0.00000678 Ry iteration # 21 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 296.2 secs total energy = -536.29113126 Ry Harris-Foulkes estimate = -536.29113129 Ry estimated scf accuracy < 0.00000676 Ry iteration # 22 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.6 total cpu time spent up to now is 305.5 secs total energy = -536.29113130 Ry Harris-Foulkes estimate = -536.29113127 Ry estimated scf accuracy < 0.00000500 Ry iteration # 23 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 316.3 secs total energy = -536.29113158 Ry Harris-Foulkes estimate = -536.29113131 Ry estimated scf accuracy < 0.00000240 Ry iteration # 24 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 325.3 secs total energy = -536.29113186 Ry Harris-Foulkes estimate = -536.29113158 Ry estimated scf accuracy < 0.00000187 Ry iteration # 25 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.6 total cpu time spent up to now is 334.6 secs total energy = -536.29113192 Ry Harris-Foulkes estimate = -536.29113186 Ry estimated scf accuracy < 0.00000302 Ry iteration # 26 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 343.4 secs total energy = -536.29113182 Ry Harris-Foulkes estimate = -536.29113192 Ry estimated scf accuracy < 0.00000299 Ry iteration # 27 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 354.8 secs total energy = -536.29113212 Ry Harris-Foulkes estimate = -536.29113185 Ry estimated scf accuracy < 0.00000025 Ry iteration # 28 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.1 total cpu time spent up to now is 363.7 secs total energy = -536.29113233 Ry Harris-Foulkes estimate = -536.29113212 Ry estimated scf accuracy < 0.00000006 Ry iteration # 29 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 372.5 secs total energy = -536.29113242 Ry Harris-Foulkes estimate = -536.29113233 Ry estimated scf accuracy < 0.00000012 Ry iteration # 30 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 381.3 secs total energy = -536.29113248 Ry Harris-Foulkes estimate = -536.29113242 Ry estimated scf accuracy < 0.00000007 Ry iteration # 31 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 390.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5639 PWs) bands (ev): -56.2822 -56.2822 -56.2667 -56.2667 -56.2667 -56.2667 -27.7867 -27.7867 -27.7864 -27.7864 -27.7295 -27.7295 -18.1862 -18.1862 -18.1685 -18.1685 -18.1282 -18.1282 -18.0866 -18.0866 -18.0103 -18.0103 -17.9746 -17.9746 2.8988 2.8988 6.3586 6.3586 6.3592 6.3592 9.9073 9.9073 10.4869 10.4869 10.5415 10.5415 11.0960 11.0960 11.1272 11.1272 11.9631 11.9631 12.5362 12.5362 12.6350 12.6350 12.8619 12.8619 13.8195 13.8195 13.8645 13.8645 14.0023 14.0023 14.1003 14.1003 14.2141 14.2141 14.2456 14.2456 14.4509 14.4509 15.1113 15.1113 16.9509 16.9509 19.9220 19.9220 19.9982 19.9982 20.1328 20.1328 20.2525 20.2525 20.3581 20.3581 20.4932 20.4932 20.7403 20.7403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1798 ( 5657 PWs) bands (ev): -56.2808 -56.2808 -56.2718 -56.2718 -56.2629 -56.2629 -27.8002 -27.8000 -27.7681 -27.7677 -27.7348 -27.7346 -18.2068 -18.1966 -18.1626 -18.1411 -18.1370 -18.1166 -18.0794 -18.0730 -18.0292 -18.0013 -17.9955 -17.9705 3.1568 3.1569 5.0288 5.0291 7.6396 7.6410 10.1108 10.1185 10.4122 10.4787 10.7025 10.7402 10.8476 10.8495 11.5378 11.5712 11.5855 11.6741 11.9426 11.9530 12.0057 12.0274 12.2437 12.2464 13.7223 13.7816 13.8487 13.8910 14.0610 14.1497 14.2738 14.3247 14.4688 14.5031 14.6949 14.7154 14.9327 15.2650 15.4281 15.4285 17.5407 17.6364 19.1536 19.1630 20.0029 20.1305 20.1308 20.2369 20.2523 20.2704 20.4256 20.4736 20.4746 20.5103 20.5711 20.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3597 ( 5692 PWs) bands (ev): -56.2770 -56.2770 -56.2770 -56.2770 -56.2615 -56.2615 -27.8049 -27.8049 -27.7491 -27.7491 -27.7488 -27.7488 -18.2108 -18.2108 -18.1506 -18.1506 -18.1171 -18.1171 -18.0516 -18.0516 -18.0435 -18.0435 -17.9817 -17.9817 3.8999 3.8999 3.9000 3.9000 8.4336 8.4336 10.0146 10.0146 10.5631 10.5631 10.5697 10.5697 10.6461 10.6461 11.3967 11.3967 11.4487 11.4487 11.8771 11.8771 11.9247 11.9247 12.3494 12.3494 13.7201 13.7201 13.7945 13.7945 13.8356 13.8356 13.9651 13.9651 14.6453 14.6453 14.9619 14.9619 14.9944 14.9944 17.3278 17.3278 17.4068 17.4068 19.8769 19.8769 19.9542 19.9542 20.0771 20.0771 20.1395 20.1395 20.2624 20.2624 20.2665 20.2665 20.5098 20.5098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0000 ( 5654 PWs) bands (ev): -56.2813 -56.2813 -56.2676 -56.2676 -56.2667 -56.2667 -27.7868 -27.7867 -27.7836 -27.7835 -27.7332 -27.7332 -18.2086 -18.1779 -18.1779 -18.1614 -18.1279 -18.1112 -18.1024 -18.0649 -18.0135 -18.0127 -17.9943 -17.9681 3.1922 3.1922 6.5283 6.5427 6.5754 6.5960 8.7393 8.7540 9.6160 9.6921 10.2690 10.3504 11.0054 11.0246 11.7118 11.7245 12.3372 12.3515 12.6279 12.6789 13.0750 13.0895 13.1559 13.2407 13.3835 13.4621 13.7438 13.7775 14.0674 14.0899 14.2171 14.2277 14.2696 14.2940 14.3794 14.4222 14.6526 14.7423 14.8712 15.0325 16.8757 16.9264 19.0237 19.0693 19.3593 19.4409 19.6673 19.7008 19.8128 19.8207 20.0984 20.1248 20.2720 20.3087 20.4562 20.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.1798 ( 5653 PWs) bands (ev): -56.2800 -56.2800 -56.2718 -56.2718 -56.2637 -56.2637 -27.7975 -27.7973 -27.7683 -27.7680 -27.7380 -27.7378 -18.2098 -18.1950 -18.1656 -18.1505 -18.1374 -18.1076 -18.0904 -18.0505 -18.0376 -18.0158 -17.9975 -17.9636 3.4448 3.4452 5.2754 5.2775 7.7528 7.7677 8.8131 8.8431 9.7461 9.8302 10.2086 10.2750 10.9388 10.9405 11.3815 11.4272 11.6705 11.7498 12.6414 12.6644 13.0081 13.0866 13.2063 13.2384 13.3857 13.4208 13.7231 13.7626 14.0133 14.0748 14.1881 14.3266 14.4389 14.4727 14.5463 14.6971 14.7516 14.8686 15.7719 15.7909 17.2607 17.3536 18.5663 18.7074 19.2949 19.3307 19.5165 19.5459 19.8252 19.8696 19.8920 19.9121 20.1240 20.2880 20.4112 20.6212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.3597 ( 5660 PWs) bands (ev): -56.2770 -56.2770 -56.2761 -56.2761 -56.2624 -56.2624 -27.8018 -27.8017 -27.7526 -27.7523 -27.7493 -27.7493 -18.2105 -18.2009 -18.1634 -18.1547 -18.1310 -18.0856 -18.0814 -18.0741 -18.0234 -18.0222 -18.0151 -17.9595 4.1647 4.1719 4.1750 4.1795 8.5949 8.6009 8.9098 8.9502 9.2683 9.2727 10.4766 10.5039 10.5950 10.6604 11.0387 11.1018 12.0167 12.1032 12.4149 12.4365 12.6991 12.7404 13.2091 13.2178 13.6648 13.7388 13.7728 13.8164 13.8605 13.9084 13.9478 13.9876 14.5248 14.6156 14.6738 14.7213 14.9171 14.9280 17.0777 17.1237 17.3938 17.4177 18.7512 18.7703 18.9572 19.0186 19.1164 19.3189 19.6820 19.8263 20.0069 20.1169 20.2243 20.2324 20.5408 20.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 5664 PWs) bands (ev): -56.2789 -56.2789 -56.2699 -56.2699 -56.2667 -56.2667 -27.7870 -27.7869 -27.7754 -27.7754 -27.7427 -27.7426 -18.2163 -18.1924 -18.1867 -18.1694 -18.1143 -18.1038 -18.0748 -18.0590 -18.0295 -18.0192 -18.0026 -17.9765 4.0284 4.0284 6.6314 6.6323 7.1466 7.1905 7.4699 7.5126 8.8008 8.8939 9.8490 10.0048 10.6593 10.7214 11.4702 11.5235 12.2124 12.2258 12.3067 12.3210 12.5113 12.5703 12.8275 12.8902 13.6894 13.8557 14.0918 14.2102 14.2824 14.3861 14.4571 14.4948 14.8037 14.8572 15.2677 15.2897 15.6353 15.7220 15.8019 15.8092 16.3078 16.4595 18.4490 18.4832 18.7804 18.8339 18.8353 18.8621 19.2138 19.2271 19.3429 19.3951 20.2161 20.2627 20.7501 20.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.1798 ( 5645 PWs) bands (ev): -56.2781 -56.2781 -56.2718 -56.2718 -56.2655 -56.2655 -27.7910 -27.7908 -27.7686 -27.7684 -27.7455 -27.7455 -18.2124 -18.1912 -18.1785 -18.1578 -18.1358 -18.1135 -18.0778 -18.0516 -18.0352 -18.0282 -17.9990 -17.9632 4.2638 4.2660 5.9490 5.9558 7.0786 7.0901 7.9630 7.9788 9.0422 9.1151 9.5132 9.5279 10.9311 10.9945 11.4789 11.5181 11.5635 11.6148 12.2464 12.2797 13.1485 13.2263 13.3440 13.3637 13.5928 13.6988 14.1067 14.1511 14.2221 14.2763 14.3659 14.3863 14.6080 14.7465 15.1078 15.2091 15.3047 15.3341 16.3566 16.3888 16.7385 16.8440 18.1207 18.1620 18.6668 18.6979 18.9430 19.0323 19.3605 19.4014 19.5043 19.6725 20.0006 20.0591 20.7156 20.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.3597 ( 5646 PWs) bands (ev): -56.2769 -56.2769 -56.2737 -56.2737 -56.2648 -56.2648 -27.7935 -27.7933 -27.7615 -27.7613 -27.7502 -27.7501 -18.1992 -18.1911 -18.1817 -18.1613 -18.1221 -18.1153 -18.0978 -18.0718 -18.0388 -18.0142 -17.9941 -17.9569 4.9240 4.9424 4.9525 4.9599 7.4303 7.4672 7.8102 7.8284 8.8636 8.8725 9.9352 9.9670 10.8192 10.8761 11.1049 11.1873 11.7450 11.8130 12.1573 12.1655 13.5741 13.6010 13.6045 13.6717 13.9020 13.9809 14.0242 14.0289 14.2177 14.2646 14.3115 14.4202 14.4522 14.5189 14.6859 14.6912 15.0459 15.0830 16.5493 16.6223 17.4205 17.4544 18.2756 18.2845 18.6791 18.6948 18.8534 18.8874 19.2418 19.3267 19.8392 19.9732 20.2301 20.2393 20.5546 20.5585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 5652 PWs) bands (ev): -56.2769 -56.2769 -56.2718 -56.2718 -56.2667 -56.2667 -27.7870 -27.7870 -27.7686 -27.7686 -27.7501 -27.7501 -18.2079 -18.2079 -18.1845 -18.1845 -18.0983 -18.0983 -18.0658 -18.0658 -18.0291 -18.0291 -17.9924 -17.9924 5.0819 5.0819 5.5473 5.5473 7.5804 7.5804 7.6305 7.6305 8.5020 8.5020 9.5790 9.5790 10.6840 10.6840 10.8618 10.8618 11.9195 11.9195 12.0142 12.0142 12.8157 12.8157 12.9917 12.9917 13.6761 13.6761 14.1215 14.1215 14.2805 14.2805 14.3226 14.3226 15.1970 15.1970 15.5358 15.5358 16.2263 16.2263 16.6516 16.6516 17.1706 17.1706 17.8925 17.8925 18.5108 18.5108 18.7130 18.7130 19.0318 19.0318 19.5604 19.5604 20.4259 20.4259 20.5284 20.5284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9490 0.9490 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 0.1798 ( 5640 PWs) bands (ev): -56.2769 -56.2769 -56.2718 -56.2718 -56.2667 -56.2667 -27.7869 -27.7867 -27.7686 -27.7686 -27.7504 -27.7502 -18.2126 -18.1850 -18.1824 -18.1741 -18.1260 -18.1072 -18.0965 -18.0520 -18.0278 -18.0219 -18.0041 -17.9664 5.2711 5.2853 5.7783 5.7872 6.7453 6.7942 7.3204 7.3552 8.9924 9.0384 9.2883 9.3992 10.9393 11.0002 11.4344 11.4489 11.5638 11.6242 11.7731 11.8140 13.0728 13.0872 13.3964 13.4257 13.5978 13.6011 14.0109 14.0208 14.0917 14.1556 14.3386 14.3442 15.0985 15.2597 15.4503 15.5424 15.6317 15.6780 16.4601 16.4898 17.5348 17.5538 18.2343 18.2400 18.6584 18.7353 18.9489 18.9728 19.1287 19.1523 19.7961 19.8953 19.9843 20.1072 20.3933 20.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.3597 ( 5640 PWs) bands (ev): -56.2769 -56.2769 -56.2718 -56.2718 -56.2667 -56.2667 -27.7865 -27.7865 -27.7686 -27.7686 -27.7505 -27.7505 -18.1914 -18.1914 -18.1756 -18.1756 -18.1164 -18.1164 -18.1015 -18.1015 -18.0219 -18.0219 -17.9711 -17.9711 5.7857 5.7857 5.9364 5.9364 6.2591 6.2591 6.7403 6.7403 8.8281 8.8281 9.9642 9.9642 10.9851 10.9851 11.1301 11.1301 11.7197 11.7197 12.2729 12.2729 12.8014 12.8014 13.6280 13.6280 13.9683 13.9683 14.1234 14.1234 14.2749 14.2749 14.3975 14.3975 14.5182 14.5182 14.9581 14.9581 15.6587 15.6587 16.3487 16.3487 17.9721 17.9721 18.4564 18.4564 19.0704 19.0704 19.2265 19.2265 19.5346 19.5346 19.6531 19.6531 20.0345 20.0345 20.2549 20.2549 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 0.0510 0.0510 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 = 0.1667 0.2887-0.0000 ( 5651 PWs) bands (ev): -56.2796 -56.2796 -56.2692 -56.2692 -56.2667 -56.2667 -27.7869 -27.7868 -27.7779 -27.7779 -27.7399 -27.7398 -18.2169 -18.1881 -18.1844 -18.1642 -18.1197 -18.1068 -18.0836 -18.0564 -18.0261 -18.0169 -18.0019 -17.9734 3.7574 3.7574 6.7804 6.8194 6.8994 6.9756 7.8110 7.8920 8.6893 8.6949 10.2104 10.3025 10.8230 10.8603 11.4690 11.4978 11.8476 11.9078 11.9734 12.0200 13.5058 13.5438 13.6421 13.7176 13.7245 13.7688 13.7807 13.8356 14.0561 14.0594 14.2226 14.3615 14.4806 14.6228 15.0955 15.1655 15.1990 15.2852 15.4975 15.5299 16.4970 16.5781 18.3096 18.3998 19.0814 19.0990 19.1878 19.1997 19.4126 19.4637 19.7966 19.8456 20.0245 20.1023 20.2184 20.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.1798 ( 5649 PWs) bands (ev): -56.2786 -56.2786 -56.2718 -56.2718 -56.2650 -56.2650 -27.7928 -27.7926 -27.7686 -27.7683 -27.7434 -27.7434 -18.2128 -18.1935 -18.1717 -18.1567 -18.1344 -18.1180 -18.0724 -18.0536 -18.0340 -18.0323 -17.9958 -17.9633 3.9988 4.0002 5.7388 5.7440 7.6031 7.6693 7.9278 7.9997 9.1904 9.2358 9.5258 9.5656 10.6673 10.6879 11.2125 11.2533 12.1469 12.1669 12.7177 12.7541 13.0504 13.0703 13.2633 13.3367 13.6793 13.7686 14.1166 14.1964 14.2412 14.2547 14.3642 14.3788 14.4132 14.4740 14.8535 14.9147 15.0234 15.0690 16.2355 16.3095 16.8337 16.9813 18.1518 18.2654 18.8531 18.9172 18.9438 18.9952 19.3985 19.4874 19.6902 19.7553 20.0947 20.2165 20.3058 20.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.3597 ( 5638 PWs) bands (ev): -56.2769 -56.2769 -56.2744 -56.2744 -56.2641 -56.2641 -27.7960 -27.7958 -27.7589 -27.7586 -27.7500 -27.7499 -18.2024 -18.1977 -18.1724 -18.1582 -18.1303 -18.1080 -18.0909 -18.0672 -18.0413 -18.0089 -18.0055 -17.9559 4.6792 4.6948 4.7010 4.7089 7.8880 7.9399 8.4798 8.5101 8.6652 8.6686 9.4468 9.4749 10.7198 10.7542 11.3134 11.3214 11.9597 12.0222 12.5977 12.6118 13.3574 13.5265 13.5591 13.5639 13.7001 13.7383 13.8720 14.0044 14.0880 14.1577 14.2806 14.3166 14.4546 14.5625 14.7650 14.7928 14.9654 15.0366 16.6407 16.6810 17.5522 17.5847 18.3205 18.4165 18.5711 18.5918 18.8225 18.9097 19.3734 19.4959 19.5654 19.5712 20.1172 20.1251 20.2828 20.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.0000 ( 5635 PWs) bands (ev): -56.2769 -56.2769 -56.2718 -56.2718 -56.2667 -56.2667 -27.7869 -27.7868 -27.7688 -27.7688 -27.7500 -27.7499 -18.2166 -18.1998 -18.1886 -18.1768 -18.1060 -18.0898 -18.0772 -18.0637 -18.0292 -18.0184 -18.0017 -17.9881 4.7829 4.7838 6.1905 6.2062 7.0592 7.0779 7.8854 7.9041 8.4268 8.4556 9.7009 9.8060 10.0647 10.1122 11.0184 11.0419 11.1980 11.2119 12.0084 12.0337 13.5061 13.5569 13.7567 13.7952 13.8186 13.9457 13.9782 13.9966 14.3491 14.4075 14.4687 14.4776 14.8252 14.8689 15.3019 15.3198 16.2419 16.2855 16.5670 16.6142 16.8009 16.8133 18.2475 18.3087 18.5869 18.6834 18.9010 18.9068 19.0216 19.0865 19.5346 19.5450 19.7494 19.7980 20.3633 20.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.1798 ( 5648 PWs) bands (ev): -56.2769 -56.2769 -56.2718 -56.2718 -56.2667 -56.2667 -27.7869 -27.7867 -27.7687 -27.7685 -27.7504 -27.7502 -18.2160 -18.1900 -18.1749 -18.1689 -18.1308 -18.1142 -18.0835 -18.0560 -18.0389 -18.0149 -17.9980 -17.9700 4.9976 5.0044 6.3031 6.3221 6.6503 6.7064 7.4536 7.4933 8.6832 8.6966 9.4490 9.4867 10.0923 10.1200 10.9443 10.9618 12.2111 12.2280 12.5253 12.5483 12.9052 12.9684 13.4772 13.5566 13.8536 13.8916 14.1070 14.1541 14.2202 14.2707 14.3920 14.4513 14.8268 14.8593 15.2102 15.2312 16.0090 16.1300 16.4613 16.5936 17.2480 17.2671 18.3077 18.3811 18.5521 18.6532 18.9772 19.0127 19.3369 19.4031 19.5733 19.6225 19.8505 19.8853 20.0898 20.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.3597 ( 5646 PWs) bands (ev): -56.2769 -56.2769 -56.2718 -56.2718 -56.2667 -56.2667 -27.7868 -27.7866 -27.7685 -27.7682 -27.7507 -27.7506 -18.2056 -18.1855 -18.1709 -18.1662 -18.1297 -18.1105 -18.1094 -18.0907 -18.0325 -18.0048 -17.9850 -17.9651 5.5891 5.6164 5.6309 5.6470 6.8001 6.8429 7.2883 7.3112 8.2992 8.3285 9.1775 9.1891 10.8368 10.8627 11.3210 11.3757 11.7763 11.8537 13.0248 13.0406 13.1834 13.1947 13.4774 13.5241 13.5898 13.6819 13.8088 13.8562 13.9847 14.2308 14.2552 14.3735 14.8494 14.8715 15.3575 15.4007 15.8762 15.9824 16.3498 16.4982 17.6792 17.6870 18.4354 18.4443 18.5825 18.6569 18.9393 18.9899 19.2928 19.3920 19.5295 19.6426 19.9829 20.0317 20.1042 20.3078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 5628 PWs) bands (ev): -56.2743 -56.2743 -56.2743 -56.2743 -56.2666 -56.2666 -27.7868 -27.7868 -27.7598 -27.7598 -27.7594 -27.7594 -18.2119 -18.2119 -18.1864 -18.1773 -18.0914 -18.0914 -18.0787 -18.0787 -18.0160 -18.0071 -18.0054 -18.0054 5.5351 5.5351 6.1242 6.1851 6.2681 6.2681 8.4254 8.4610 8.4610 8.5012 9.4898 9.4898 9.9841 9.9841 10.3481 10.3481 10.3487 10.3715 12.5471 12.5471 13.7675 13.7675 13.7825 13.8545 14.3495 14.3495 14.4883 14.4953 14.4953 14.4972 14.6182 14.6182 14.7484 14.7490 14.8724 14.8724 16.6818 16.7213 16.7213 16.8704 16.9042 16.9042 18.7315 18.7315 18.8051 18.8051 18.9017 18.9055 19.1173 19.1173 19.1800 19.1800 19.2431 19.3039 19.9617 20.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.1798 ( 5625 PWs) bands (ev): -56.2762 -56.2762 -56.2718 -56.2718 -56.2673 -56.2673 -27.7844 -27.7842 -27.7685 -27.7684 -27.7534 -27.7531 -18.2192 -18.1874 -18.1837 -18.1567 -18.1337 -18.1203 -18.0798 -18.0586 -18.0459 -18.0039 -17.9879 -17.9842 5.6973 5.7259 6.2715 6.3635 6.3917 6.5406 7.2612 7.3072 8.4379 8.4789 8.9696 8.9940 10.0411 10.0449 10.7547 10.7574 11.6260 11.6274 13.0178 13.0418 13.4406 13.4518 13.6645 13.7061 13.7862 13.8319 14.0916 14.1705 14.2414 14.2606 14.4688 14.5417 15.1458 15.1877 15.1964 15.1970 16.4384 16.5662 16.5739 16.7123 17.1468 17.1899 18.4211 18.5238 18.5421 18.5488 18.9489 18.9827 19.1850 19.2143 19.4221 19.6126 19.8422 19.8603 20.0369 20.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.3597 ( 5604 PWs) bands (ev): -56.2769 -56.2769 -56.2692 -56.2692 -56.2692 -56.2692 -27.7778 -27.7775 -27.7775 -27.7771 -27.7510 -27.7510 -18.2125 -18.1745 -18.1745 -18.1613 -18.1254 -18.1254 -18.1036 -18.1036 -18.0315 -17.9839 -17.9839 -17.9812 6.1777 6.1777 6.2192 6.3033 6.5238 6.5238 7.3414 7.3624 7.3624 7.4300 8.3784 8.3784 11.3558 11.3558 11.5182 11.5403 11.5403 11.5650 12.3962 12.3962 13.4295 13.5441 13.5441 13.6016 13.8118 13.8951 13.8951 14.1550 14.1550 14.1916 14.2021 14.2021 15.5418 15.5418 15.6012 15.6742 16.0882 16.1149 16.4255 16.4255 17.4099 17.4099 18.3826 18.3826 18.3899 18.4164 18.6138 18.6138 19.4144 19.4880 19.4880 19.6245 20.1050 20.1050 20.3634 20.3634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.9323 ev ! total energy = -536.29113259 Ry Harris-Foulkes estimate = -536.29113248 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.34568117 Ry hartree contribution = 80.68144175 Ry xc contribution = -151.51731819 Ry ewald contribution = -379.10955820 Ry smearing contrib. (-TS) = -0.00001678 Ry convergence has been achieved in 31 iterations Writing output data file Si2W.save init_run : 10.10s CPU 20.53s WALL ( 1 calls) electrons : 343.01s CPU 346.81s WALL ( 1 calls) Called by init_run: wfcinit : 4.83s CPU 5.88s WALL ( 1 calls) potinit : 0.40s CPU 1.70s WALL ( 1 calls) Called by electrons: c_bands : 288.23s CPU 289.79s WALL ( 32 calls) sum_band : 45.19s CPU 45.61s WALL ( 32 calls) v_of_rho : 0.41s CPU 1.16s WALL ( 32 calls) v_h : 0.03s CPU 0.03s WALL ( 32 calls) v_xc : 0.39s CPU 0.92s WALL ( 32 calls) newd : 8.89s CPU 9.08s WALL ( 32 calls) mix_rho : 0.35s CPU 1.26s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.61s WALL ( 1365 calls) cegterg : 278.47s CPU 279.85s WALL ( 672 calls) Called by sum_band: sum_band:bec : 4.24s CPU 4.35s WALL ( 672 calls) addusdens : 3.18s CPU 3.18s WALL ( 32 calls) Called by *egterg: h_psi : 155.15s CPU 157.11s WALL ( 2060 calls) s_psi : 16.17s CPU 16.24s WALL ( 2060 calls) g_psi : 0.25s CPU 0.24s WALL ( 1367 calls) cdiaghg : 59.90s CPU 59.61s WALL ( 2018 calls) cegterg:over : 20.63s CPU 20.40s WALL ( 1367 calls) cegterg:upda : 4.13s CPU 4.48s WALL ( 1367 calls) cegterg:last : 2.76s CPU 2.94s WALL ( 672 calls) Called by h_psi: h_psi:vloc : 121.46s CPU 122.59s WALL ( 2060 calls) h_psi:vnl : 33.50s CPU 34.19s WALL ( 2060 calls) add_vuspsi : 12.71s CPU 13.10s WALL ( 2060 calls) General routines calbec : 29.54s CPU 29.79s WALL ( 2732 calls) fft : 1.29s CPU 2.30s WALL ( 986 calls) ffts : 0.10s CPU 0.10s WALL ( 256 calls) fftw : 140.76s CPU 141.61s WALL ( 601968 calls) interpolate : 0.47s CPU 0.48s WALL ( 256 calls) Parallel routines fft_scatter : 79.00s CPU 79.31s WALL ( 603210 calls) PWSCF : 6m 1.36s CPU 6m41.62s WALL This run was terminated on: 0:49:59 1Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=