Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 4 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 76 60 16 5260 3720 536 Max 77 61 17 5266 3749 545 Sum 2749 2185 595 189451 134409 19411 bravais-lattice index = 14 lattice parameter (alat) = 9.9589 a.u. unit-cell volume = 1391.0066 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 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)= 9.958856 celldm(2)= 1.000000 celldm(3)= 1.626186 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 1.626186 ) 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 0.614936 ) PseudoPot. # 1 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ru 16.00 101.07000 Ru( 1.00) Sc 11.00 44.95590 Sc( 1.00) Al 3.00 26.98150 Al( 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 ) ( -0.8130930 ) 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 ) ( 0.8130930 ) 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 ) ( -0.8130930 ) 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 ) ( -0.8130930 ) 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 ) ( 0.8130930 ) 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 ) ( 0.8130930 ) 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 ) ( 0.8130930 ) 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 ) ( -0.8130930 ) 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 ) ( 0.8130930 ) 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 ) ( 0.8130930 ) 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 ) ( -0.8130930 ) 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 ) ( -0.8130930 ) 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 0.2049786), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2049786), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2049786), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2049786), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2049786), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2049786), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2049786), 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: 189451 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 134409 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.65 Mb ( 964, 112) NL pseudopotentials 3.00 Mb ( 482, 408) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 5266) G-vector shells 0.02 Mb ( 2471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.59 Mb ( 964, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.39 Mb ( 408, 2, 112) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 93.97461, renormalised to 94.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 21.3 secs total energy = -798.08603035 Ry Harris-Foulkes estimate = -799.27043332 Ry estimated scf accuracy < 1.49202435 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.1 total cpu time spent up to now is 36.9 secs total energy = -797.62318738 Ry Harris-Foulkes estimate = -801.38592289 Ry estimated scf accuracy < 12.71580042 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.3 total cpu time spent up to now is 51.8 secs total energy = -798.99171540 Ry Harris-Foulkes estimate = -799.03695514 Ry estimated scf accuracy < 0.09094113 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 5.1 total cpu time spent up to now is 66.3 secs total energy = -799.02011578 Ry Harris-Foulkes estimate = -799.04171584 Ry estimated scf accuracy < 0.06258784 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-05, avg # of iterations = 2.0 total cpu time spent up to now is 75.5 secs total energy = -799.02782204 Ry Harris-Foulkes estimate = -799.02846354 Ry estimated scf accuracy < 0.00169954 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.81E-06, avg # of iterations = 7.1 total cpu time spent up to now is 93.9 secs total energy = -799.03332209 Ry Harris-Foulkes estimate = -799.03487301 Ry estimated scf accuracy < 0.01111390 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.81E-06, avg # of iterations = 3.5 total cpu time spent up to now is 103.6 secs total energy = -799.03137681 Ry Harris-Foulkes estimate = -799.03345144 Ry estimated scf accuracy < 0.00663464 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 6.5 total cpu time spent up to now is 122.6 secs total energy = -799.03277629 Ry Harris-Foulkes estimate = -799.03312142 Ry estimated scf accuracy < 0.00069307 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-07, avg # of iterations = 5.4 total cpu time spent up to now is 134.3 secs total energy = -799.03294465 Ry Harris-Foulkes estimate = -799.03296124 Ry estimated scf accuracy < 0.00004943 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-08, avg # of iterations = 6.0 total cpu time spent up to now is 149.3 secs total energy = -799.03298757 Ry Harris-Foulkes estimate = -799.03299188 Ry estimated scf accuracy < 0.00005215 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 158.4 secs total energy = -799.03297641 Ry Harris-Foulkes estimate = -799.03298802 Ry estimated scf accuracy < 0.00003813 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 4.1 total cpu time spent up to now is 168.6 secs total energy = -799.03297788 Ry Harris-Foulkes estimate = -799.03297923 Ry estimated scf accuracy < 0.00000656 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-09, avg # of iterations = 5.4 total cpu time spent up to now is 182.6 secs total energy = -799.03298229 Ry Harris-Foulkes estimate = -799.03298296 Ry estimated scf accuracy < 0.00000183 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 1.5 total cpu time spent up to now is 191.6 secs total energy = -799.03298217 Ry Harris-Foulkes estimate = -799.03298242 Ry estimated scf accuracy < 0.00000036 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 5.3 total cpu time spent up to now is 208.0 secs total energy = -799.03298254 Ry Harris-Foulkes estimate = -799.03298288 Ry estimated scf accuracy < 0.00000143 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 2.9 total cpu time spent up to now is 217.6 secs total energy = -799.03298243 Ry Harris-Foulkes estimate = -799.03298258 Ry estimated scf accuracy < 0.00000059 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 5.2 total cpu time spent up to now is 230.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16757 PWs) bands (ev): -59.6764 -59.6764 -59.6763 -59.6763 -38.2799 -38.2799 -38.2672 -38.2672 -38.2460 -38.2460 -38.2333 -38.2333 -32.2698 -32.2698 -32.2690 -32.2690 -29.1401 -29.1401 -29.1372 -29.1372 -29.0450 -29.0450 -29.0446 -29.0446 -17.2946 -17.2946 -17.2605 -17.2605 -17.2294 -17.2294 -17.1744 -17.1744 -16.8151 -16.8151 -16.7718 -16.7718 -16.7558 -16.7558 -16.7486 -16.7486 -16.7374 -16.7374 -16.6868 -16.6868 -16.6330 -16.6330 -16.6175 -16.6175 2.0749 2.0749 3.2570 3.2570 6.0918 6.0918 6.7887 6.7887 7.3614 7.3614 7.3977 7.3977 8.1254 8.1254 8.4369 8.4369 8.4779 8.4779 8.4971 8.4971 8.5250 8.5250 8.7491 8.7491 8.7763 8.7763 9.0510 9.0510 9.0663 9.0663 9.3871 9.3871 9.4522 9.4522 9.4546 9.4546 9.5155 9.5155 9.6044 9.6044 10.5188 10.5188 10.5898 10.5898 10.8386 10.8386 10.9615 10.9615 11.1060 11.1060 11.9600 11.9600 12.1074 12.1074 12.1406 12.1406 12.4706 12.4706 12.5030 12.5030 13.0883 13.0883 13.1028 13.1178 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2050 ( 16828 PWs) bands (ev): -59.6763 -59.6763 -59.6763 -59.6763 -38.2775 -38.2775 -38.2714 -38.2714 -38.2418 -38.2418 -38.2357 -38.2357 -32.2697 -32.2697 -32.2692 -32.2692 -29.1394 -29.1394 -29.1380 -29.1380 -29.0449 -29.0449 -29.0447 -29.0447 -17.2893 -17.2893 -17.2745 -17.2745 -17.2104 -17.2104 -17.1852 -17.1852 -16.8037 -16.8037 -16.7761 -16.7761 -16.7681 -16.7681 -16.7601 -16.7601 -16.7137 -16.7137 -16.6939 -16.6939 -16.6288 -16.6288 -16.6210 -16.6210 2.2953 2.2953 2.8556 2.8556 6.7610 6.7610 7.0234 7.0234 7.5145 7.5145 7.5581 7.5581 7.6507 7.6507 7.9653 7.9653 8.0047 8.0047 8.0949 8.0949 8.5207 8.5207 8.5671 8.5671 8.7488 8.7488 8.7702 8.7702 9.3523 9.3523 9.3699 9.3699 10.0061 10.0061 10.0204 10.0204 10.0527 10.0527 10.0830 10.0830 10.1041 10.1041 10.3368 10.3368 10.7848 10.7848 10.7994 10.7994 10.9776 10.9776 11.2704 11.2704 12.1229 12.1229 12.1284 12.1284 12.3510 12.3510 12.3801 12.3801 13.4641 13.4641 13.4824 13.4824 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1430 0.1430 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 ( 16801 PWs) bands (ev): -59.6764 -59.6764 -59.6763 -59.6763 -38.2780 -38.2780 -38.2652 -38.2652 -38.2480 -38.2480 -38.2353 -38.2353 -32.2698 -32.2698 -32.2690 -32.2690 -29.1401 -29.1401 -29.1372 -29.1372 -29.0450 -29.0450 -29.0445 -29.0445 -17.2912 -17.2912 -17.2569 -17.2569 -17.2337 -17.2337 -17.1812 -17.1812 -16.8138 -16.8138 -16.7756 -16.7756 -16.7647 -16.7647 -16.7389 -16.7389 -16.7265 -16.7265 -16.6840 -16.6840 -16.6374 -16.6374 -16.6220 -16.6220 2.2681 2.2681 3.3994 3.3994 6.2105 6.2105 6.3162 6.3162 6.6269 6.6269 7.1582 7.1582 7.7134 7.7134 8.1376 8.1376 8.5573 8.5573 8.6522 8.6522 8.7493 8.7493 8.7926 8.7926 8.9022 8.9022 9.1396 9.1396 9.3308 9.3308 9.3782 9.3782 9.4455 9.4455 9.5675 9.5675 9.7921 9.7921 10.0722 10.0722 10.1804 10.1804 10.6809 10.6809 10.8261 10.8261 11.0646 11.0646 11.6203 11.6203 12.0177 12.0177 12.0517 12.0517 12.1636 12.1636 12.3451 12.3451 12.4005 12.4005 12.7811 12.7811 13.1105 13.1106 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1925 0.2050 ( 16799 PWs) bands (ev): -59.6763 -59.6763 -59.6763 -59.6763 -38.2756 -38.2756 -38.2696 -38.2696 -38.2436 -38.2436 -38.2377 -38.2377 -32.2696 -32.2696 -32.2692 -32.2692 -29.1394 -29.1394 -29.1379 -29.1379 -29.0448 -29.0448 -29.0447 -29.0447 -17.2860 -17.2860 -17.2715 -17.2715 -17.2146 -17.2146 -17.1911 -17.1911 -16.8049 -16.8049 -16.7853 -16.7853 -16.7626 -16.7626 -16.7513 -16.7513 -16.7091 -16.7091 -16.6910 -16.6910 -16.6331 -16.6331 -16.6255 -16.6255 2.4828 2.4828 3.0224 3.0224 6.3409 6.3409 6.5163 6.5163 6.9794 6.9794 7.3178 7.3178 7.7093 7.7093 7.7594 7.7594 8.1512 8.1512 8.2318 8.2318 8.6828 8.6828 8.7966 8.7966 8.8412 8.8412 9.0277 9.0277 9.2457 9.2457 9.4267 9.4267 9.7568 9.7568 9.9552 9.9552 10.0538 10.0538 10.1976 10.1976 10.3826 10.3826 10.5958 10.5958 10.8562 10.8562 10.9318 10.9318 11.3491 11.3491 11.4998 11.4998 12.0060 12.0060 12.1731 12.1731 12.2351 12.2351 12.4391 12.4391 13.2331 13.2331 13.4417 13.4417 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 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 ( 16808 PWs) bands (ev): -59.6764 -59.6764 -59.6763 -59.6763 -38.2729 -38.2729 -38.2602 -38.2602 -38.2532 -38.2532 -38.2405 -38.2405 -32.2698 -32.2698 -32.2689 -32.2689 -29.1401 -29.1401 -29.1372 -29.1372 -29.0449 -29.0449 -29.0444 -29.0444 -17.2823 -17.2823 -17.2503 -17.2503 -17.2410 -17.2410 -17.1974 -17.1974 -16.8132 -16.8132 -16.7854 -16.7854 -16.7617 -16.7617 -16.7361 -16.7361 -16.7031 -16.7031 -16.6778 -16.6778 -16.6470 -16.6470 -16.6331 -16.6331 2.8148 2.8148 3.7945 3.7945 5.1151 5.1151 5.5713 5.5713 6.8593 6.8593 6.9435 6.9435 7.2433 7.2433 7.8745 7.8745 8.3613 8.3613 8.6009 8.6009 8.8068 8.8068 8.9392 8.9392 9.0641 9.0641 9.1410 9.1410 9.1830 9.1830 9.4685 9.4685 9.5854 9.5854 9.6261 9.6261 10.0982 10.0982 10.2858 10.2858 10.4864 10.4864 10.9588 10.9588 11.2199 11.2199 11.2622 11.2622 11.8764 11.8764 12.0903 12.0903 12.1227 12.1227 12.1858 12.1858 12.2796 12.2796 12.3819 12.3819 12.5730 12.5730 13.0349 13.0349 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8729 0.8729 0.2347 0.2347 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 0.0000 0.0000 k = 0.0000 0.3849 0.2050 ( 16818 PWs) bands (ev): -59.6763 -59.6763 -59.6763 -59.6763 -38.2708 -38.2708 -38.2653 -38.2653 -38.2480 -38.2480 -38.2425 -38.2425 -32.2696 -32.2696 -32.2692 -32.2692 -29.1394 -29.1394 -29.1379 -29.1379 -29.0448 -29.0448 -29.0445 -29.0445 -17.2778 -17.2778 -17.2652 -17.2652 -17.2232 -17.2232 -17.2048 -17.2048 -16.8079 -16.8079 -16.7948 -16.7948 -16.7539 -16.7539 -16.7412 -16.7412 -16.6970 -16.6970 -16.6840 -16.6840 -16.6427 -16.6427 -16.6359 -16.6359 3.0135 3.0135 3.4921 3.4921 5.2068 5.2068 5.4219 5.4219 7.0249 7.0249 7.3033 7.3033 7.4753 7.4753 7.5843 7.5843 7.9396 7.9396 8.3350 8.3350 8.7422 8.7422 8.9329 8.9329 9.1149 9.1149 9.2602 9.2602 9.3584 9.3584 9.4846 9.4846 9.5318 9.5318 10.0081 10.0081 10.0929 10.0929 10.1956 10.1956 10.7769 10.7769 10.8680 10.8680 11.2663 11.2663 11.2931 11.2931 11.5276 11.5276 11.7333 11.7333 11.9109 11.9109 11.9669 11.9669 12.4803 12.4803 12.6790 12.6790 12.8958 12.8958 13.3085 13.3085 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1847 0.1847 0.0307 0.0307 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 16830 PWs) bands (ev): -59.6764 -59.6764 -59.6763 -59.6763 -38.2688 -38.2688 -38.2573 -38.2573 -38.2561 -38.2561 -38.2446 -38.2446 -32.2697 -32.2697 -32.2689 -32.2689 -29.1401 -29.1401 -29.1372 -29.1372 -29.0448 -29.0448 -29.0444 -29.0444 -17.2751 -17.2751 -17.2556 -17.2556 -17.2353 -17.2353 -17.2092 -17.2092 -16.8138 -16.8138 -16.7882 -16.7882 -16.7611 -16.7611 -16.7328 -16.7328 -16.6928 -16.6928 -16.6714 -16.6714 -16.6535 -16.6535 -16.6407 -16.6407 3.3985 3.3985 3.9788 3.9788 4.6541 4.6541 4.8100 4.8100 6.7442 6.7442 7.0561 7.0561 7.6092 7.6092 7.7749 7.7749 8.2988 8.2988 8.3126 8.3126 8.6068 8.6068 8.8190 8.8190 8.9535 8.9535 9.0317 9.0317 9.2892 9.2892 9.5183 9.5183 9.5921 9.5921 9.7129 9.7129 10.4755 10.4755 10.5464 10.5464 10.6187 10.6187 11.0525 11.0525 11.1111 11.1111 11.4581 11.4581 11.8502 11.8502 11.9328 11.9328 11.9881 11.9881 12.3437 12.3437 12.3514 12.3514 12.7538 12.7538 12.9028 12.9028 12.9515 12.9516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2050 ( 16786 PWs) bands (ev): -59.6763 -59.6763 -59.6763 -59.6763 -38.2672 -38.2672 -38.2628 -38.2628 -38.2506 -38.2506 -38.2462 -38.2462 -32.2695 -32.2695 -32.2691 -32.2691 -29.1393 -29.1393 -29.1379 -29.1379 -29.0447 -29.0447 -29.0444 -29.0444 -17.2716 -17.2716 -17.2628 -17.2628 -17.2264 -17.2264 -17.2143 -17.2143 -16.8097 -16.8097 -16.7980 -16.7980 -16.7507 -16.7507 -16.7370 -16.7370 -16.6895 -16.6895 -16.6781 -16.6781 -16.6489 -16.6489 -16.6427 -16.6427 3.5843 3.5843 3.9222 3.9222 4.5866 4.5866 4.5892 4.5892 6.9126 6.9126 7.2153 7.2153 7.3718 7.3718 7.7521 7.7521 8.2197 8.2197 8.2983 8.2983 8.3860 8.3860 8.9562 8.9562 9.2666 9.2666 9.2983 9.2983 9.3916 9.3916 9.4931 9.4931 9.5487 9.5487 9.9365 9.9365 10.1853 10.1853 10.2722 10.2722 10.7322 10.7322 11.2504 11.2504 11.2753 11.2753 11.3552 11.3552 11.7034 11.7034 11.7339 11.7339 11.7445 11.7445 12.1869 12.1869 12.6442 12.6442 12.8729 12.8729 12.8983 12.8983 13.0100 13.0100 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4215 0.4215 0.1045 0.1045 0.0003 0.0003 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 16776 PWs) bands (ev): -59.6764 -59.6764 -59.6763 -59.6763 -38.2744 -38.2744 -38.2616 -38.2616 -38.2517 -38.2517 -38.2389 -38.2389 -32.2698 -32.2698 -32.2689 -32.2689 -29.1401 -29.1401 -29.1372 -29.1372 -29.0448 -29.0448 -29.0444 -29.0444 -17.2850 -17.2850 -17.2512 -17.2512 -17.2400 -17.2400 -17.1928 -17.1928 -16.8140 -16.8140 -16.7822 -16.7822 -16.7635 -16.7635 -16.7355 -16.7355 -16.7085 -16.7085 -16.6814 -16.6814 -16.6438 -16.6438 -16.6297 -16.6297 2.6395 2.6395 3.6731 3.6731 5.4751 5.4751 5.9257 5.9257 6.7233 6.7233 6.7427 6.7427 6.9710 6.9710 8.4103 8.4103 8.4501 8.4501 8.7629 8.7629 8.8532 8.8532 8.8807 8.8807 9.0947 9.0947 9.1647 9.1647 9.2310 9.2310 9.2921 9.2921 9.5517 9.5517 9.8633 9.8633 9.9162 9.9162 10.1561 10.1561 10.4409 10.4409 10.6932 10.6932 10.8381 10.8381 11.3690 11.3690 11.8746 11.8746 12.0799 12.0799 12.1111 12.1111 12.2114 12.2114 12.3329 12.3329 12.3788 12.3788 12.4958 12.4958 12.9676 12.9676 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 0.0000 0.0000 k = 0.1667 0.2887 0.2050 ( 16808 PWs) bands (ev): -59.6763 -59.6763 -59.6763 -59.6763 -38.2722 -38.2722 -38.2665 -38.2665 -38.2468 -38.2468 -38.2411 -38.2411 -32.2696 -32.2696 -32.2692 -32.2692 -29.1394 -29.1394 -29.1379 -29.1379 -29.0448 -29.0448 -29.0446 -29.0446 -17.2802 -17.2802 -17.2668 -17.2668 -17.2211 -17.2211 -17.2009 -17.2009 -16.8099 -16.8099 -16.7881 -16.7881 -16.7618 -16.7618 -16.7382 -16.7382 -16.7009 -16.7009 -16.6872 -16.6872 -16.6405 -16.6405 -16.6322 -16.6322 2.8434 2.8434 3.3431 3.3431 5.5839 5.5839 5.7869 5.7869 6.8004 6.8004 6.9054 6.9054 7.3910 7.3910 8.0273 8.0273 8.3730 8.3730 8.4619 8.4619 8.5440 8.5440 8.8552 8.8552 9.0003 9.0003 9.2243 9.2243 9.3045 9.3045 9.4728 9.4728 9.6027 9.6027 9.9784 9.9784 10.2403 10.2403 10.3170 10.3170 10.4525 10.4525 10.7668 10.7668 10.9700 10.9700 11.3340 11.3340 11.5563 11.5563 11.7063 11.7063 11.8470 11.8470 12.0219 12.0219 12.3335 12.3335 12.6437 12.6437 12.9950 12.9950 13.3217 13.3217 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 16811 PWs) bands (ev): -59.6764 -59.6764 -59.6763 -59.6763 -38.2688 -38.2688 -38.2574 -38.2574 -38.2561 -38.2561 -38.2446 -38.2446 -32.2697 -32.2697 -32.2689 -32.2689 -29.1401 -29.1401 -29.1372 -29.1372 -29.0448 -29.0448 -29.0444 -29.0444 -17.2755 -17.2755 -17.2556 -17.2556 -17.2354 -17.2354 -17.2087 -17.2087 -16.8172 -16.8172 -16.7836 -16.7836 -16.7654 -16.7654 -16.7250 -16.7250 -16.6936 -16.6936 -16.6808 -16.6808 -16.6496 -16.6496 -16.6389 -16.6389 3.2909 3.2909 4.0995 4.0995 4.6387 4.6387 5.1049 5.1049 6.3852 6.3852 6.4486 6.4486 7.4715 7.4715 8.3051 8.3051 8.4808 8.4808 8.5440 8.5440 8.8524 8.8524 8.9305 8.9305 9.0015 9.0015 9.0518 9.0518 9.2487 9.2487 9.5147 9.5147 9.6485 9.6485 9.7372 9.7372 10.3780 10.3780 10.4735 10.4735 10.5705 10.5705 10.7248 10.7248 11.0777 11.0777 11.4704 11.4704 11.7716 11.7716 11.9023 11.9023 12.0028 12.0028 12.0500 12.0500 12.2990 12.2990 12.4389 12.4389 12.9897 12.9897 13.0990 13.0990 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2050 ( 16828 PWs) bands (ev): -59.6763 -59.6763 -59.6763 -59.6763 -38.2672 -38.2672 -38.2628 -38.2628 -38.2507 -38.2507 -38.2463 -38.2463 -32.2695 -32.2695 -32.2691 -32.2691 -29.1394 -29.1394 -29.1379 -29.1379 -29.0447 -29.0447 -29.0445 -29.0445 -17.2721 -17.2721 -17.2628 -17.2627 -17.2266 -17.2266 -17.2136 -17.2136 -16.8167 -16.8167 -16.7874 -16.7874 -16.7617 -16.7617 -16.7246 -16.7246 -16.6920 -16.6920 -16.6830 -16.6830 -16.6513 -16.6513 -16.6377 -16.6377 3.4798 3.4798 3.8980 3.8980 4.7006 4.7006 4.9138 4.9138 6.4100 6.4100 6.4428 6.4428 7.9269 7.9269 8.0969 8.0969 8.2478 8.2478 8.4591 8.4591 8.5523 8.5523 8.9656 8.9656 9.2169 9.2169 9.2640 9.2640 9.4115 9.4115 9.5066 9.5066 9.6265 9.6265 9.8826 9.8826 10.2656 10.2656 10.3707 10.3707 10.7639 10.7639 10.9047 10.9047 11.1990 11.1990 11.4023 11.4023 11.6617 11.6617 11.7241 11.7241 11.8013 11.8013 11.9407 11.9407 12.3174 12.3174 12.8521 12.8521 13.0685 13.0685 13.1044 13.1044 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9696 0.9696 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 16866 PWs) bands (ev): -59.6764 -59.6764 -59.6763 -59.6763 -38.2631 -38.2631 -38.2631 -38.2631 -38.2504 -38.2504 -38.2504 -38.2504 -32.2698 -32.2698 -32.2689 -32.2689 -29.1401 -29.1401 -29.1372 -29.1372 -29.0448 -29.0448 -29.0444 -29.0444 -17.2681 -17.2681 -17.2635 -17.2635 -17.2270 -17.2270 -17.2189 -17.2189 -16.8209 -16.8209 -16.7801 -16.7801 -16.7690 -16.7690 -16.7101 -16.7101 -16.6963 -16.6963 -16.6857 -16.6857 -16.6501 -16.6501 -16.6403 -16.6403 3.7248 3.7248 4.3246 4.3246 4.3291 4.3291 4.8731 4.8731 5.9981 5.9981 6.0167 6.0167 7.9366 7.9366 8.2702 8.2702 8.2889 8.2889 8.7350 8.7350 8.8283 8.8283 8.8831 8.8831 9.0920 9.0920 9.1768 9.1768 9.4895 9.4895 9.6038 9.6038 9.6731 9.6731 10.0255 10.0255 10.1109 10.1109 10.3794 10.3794 10.4017 10.4017 10.9576 10.9576 11.3155 11.3155 11.3340 11.3340 11.7428 11.7428 11.7447 11.7447 11.8328 11.8328 12.0354 12.0354 12.0680 12.0680 12.0922 12.0922 13.6151 13.6151 13.6296 13.6297 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0061 0.0061 0.0016 0.0016 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 0.0000 0.0000 k = 0.3333 0.5774 0.2050 ( 16800 PWs) bands (ev): -59.6763 -59.6763 -59.6763 -59.6763 -38.2631 -38.2631 -38.2631 -38.2631 -38.2504 -38.2504 -38.2504 -38.2504 -32.2695 -32.2695 -32.2691 -32.2691 -29.1393 -29.1393 -29.1379 -29.1379 -29.0446 -29.0446 -29.0445 -29.0445 -17.2679 -17.2679 -17.2629 -17.2629 -17.2269 -17.2269 -17.2194 -17.2194 -16.8221 -16.8221 -16.7798 -16.7798 -16.7683 -16.7683 -16.7105 -16.7105 -16.6932 -16.6932 -16.6856 -16.6856 -16.6569 -16.6569 -16.6365 -16.6365 3.9433 3.9433 4.3474 4.3474 4.3517 4.3517 4.4920 4.4920 5.9764 5.9764 5.9950 5.9950 8.2035 8.2035 8.2109 8.2109 8.4862 8.4862 8.5081 8.5081 8.5314 8.5314 8.9084 8.9084 9.3206 9.3206 9.3569 9.3569 9.4662 9.4662 9.6688 9.6688 9.7243 9.7243 9.7532 9.7532 10.2461 10.2461 10.2722 10.2722 10.7980 10.7980 10.9939 10.9939 11.3254 11.3254 11.3537 11.3537 11.7726 11.7726 11.7764 11.7764 11.7826 11.7826 11.8123 11.8123 11.9140 11.9140 12.4271 12.4271 13.2213 13.2213 13.5588 13.5588 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0004 0.0004 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 0.0000 0.0000 the Fermi energy is 11.2461 ev ! total energy = -799.03298257 Ry Harris-Foulkes estimate = -799.03298257 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -354.13293294 Ry hartree contribution = 209.04621541 Ry xc contribution = -126.18618447 Ry ewald contribution = -527.75964476 Ry smearing contrib. (-TS) = -0.00043580 Ry convergence has been achieved in 17 iterations Writing output data file Sc2Al3Ru.save init_run : 4.95s CPU 5.22s WALL ( 1 calls) electrons : 213.20s CPU 220.98s WALL ( 1 calls) Called by init_run: wfcinit : 4.32s CPU 4.43s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 184.27s CPU 188.76s WALL ( 17 calls) sum_band : 24.89s CPU 26.49s WALL ( 17 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.14s CPU 0.14s WALL ( 18 calls) newd : 3.76s CPU 5.50s WALL ( 18 calls) mix_rho : 0.19s CPU 0.19s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.95s WALL ( 490 calls) cegterg : 170.79s CPU 175.08s WALL ( 238 calls) Called by sum_band: sum_band:bec : 2.88s CPU 2.87s WALL ( 238 calls) addusdens : 2.00s CPU 3.45s WALL ( 17 calls) Called by *egterg: h_psi : 106.03s CPU 106.72s WALL ( 1310 calls) s_psi : 12.64s CPU 12.63s WALL ( 1310 calls) g_psi : 0.29s CPU 0.29s WALL ( 1058 calls) cdiaghg : 29.82s CPU 30.12s WALL ( 1296 calls) cegterg:over : 8.76s CPU 8.88s WALL ( 1058 calls) cegterg:upda : 9.26s CPU 9.17s WALL ( 1058 calls) cegterg:last : 3.07s CPU 3.08s WALL ( 252 calls) cdiaghg:chol : 1.95s CPU 1.86s WALL ( 1296 calls) cdiaghg:inve : 1.32s CPU 1.41s WALL ( 1296 calls) cdiaghg:para : 2.52s CPU 2.50s WALL ( 2592 calls) Called by h_psi: h_psi:vloc : 79.64s CPU 80.20s WALL ( 1310 calls) h_psi:vnl : 25.72s CPU 25.79s WALL ( 1310 calls) add_vuspsi : 12.97s CPU 13.00s WALL ( 1310 calls) General routines calbec : 17.13s CPU 17.20s WALL ( 1548 calls) fft : 0.48s CPU 0.47s WALL ( 542 calls) ffts : 0.06s CPU 0.06s WALL ( 140 calls) fftw : 87.82s CPU 88.50s WALL ( 360528 calls) interpolate : 0.14s CPU 0.15s WALL ( 140 calls) Parallel routines fft_scatter : 25.78s CPU 25.81s WALL ( 361210 calls) PWSCF : 3m43.50s CPU 3m55.88s WALL This run was terminated on: 19:19: 0 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=