Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:29:22 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 68 35 10 4260 1533 226 Max 69 36 11 4267 1562 232 Sum 2479 1261 361 153495 55615 8243 bravais-lattice index = 14 lattice parameter (alat) = 9.4486 a.u. unit-cell volume = 1127.9360 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 51.0000 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)= 9.448630 celldm(2)= 1.000000 celldm(3)= 1.544000 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 1.544000 ) 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 0.647668 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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 ) ( 0.7720000 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2158895), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2158895), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2158895), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2158895), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2158895), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 153495 G-vectors FFT dimensions: ( 64, 64, 96) Smooth grid: 55615 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 396, 134) NL pseudopotentials 1.23 Mb ( 198, 408) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4265) G-vector shells 0.01 Mb ( 1915) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.24 Mb ( 396, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 111.98714, renormalised to 112.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.4 secs total energy = -1015.99667535 Ry Harris-Foulkes estimate = -1018.65098131 Ry estimated scf accuracy < 3.08563020 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 10.3 total cpu time spent up to now is 26.0 secs total energy = -1001.44617002 Ry Harris-Foulkes estimate = -1038.17738613 Ry estimated scf accuracy < 318.06000198 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 8.9 total cpu time spent up to now is 36.7 secs total energy = -1018.42986874 Ry Harris-Foulkes estimate = -1018.54421375 Ry estimated scf accuracy < 0.53650933 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 3.6 total cpu time spent up to now is 42.0 secs total energy = -1018.40977431 Ry Harris-Foulkes estimate = -1018.50212450 Ry estimated scf accuracy < 0.48094525 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 2.2 total cpu time spent up to now is 46.9 secs total energy = -1018.39952161 Ry Harris-Foulkes estimate = -1018.43371264 Ry estimated scf accuracy < 0.16292559 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 5.6 total cpu time spent up to now is 53.0 secs total energy = -1018.41158609 Ry Harris-Foulkes estimate = -1018.41848207 Ry estimated scf accuracy < 0.02688143 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 6.1 total cpu time spent up to now is 63.3 secs total energy = -1018.42541226 Ry Harris-Foulkes estimate = -1018.42616493 Ry estimated scf accuracy < 0.00343298 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 68.0 secs total energy = -1018.42569669 Ry Harris-Foulkes estimate = -1018.42572542 Ry estimated scf accuracy < 0.00018092 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 5.1 total cpu time spent up to now is 76.9 secs total energy = -1018.42579740 Ry Harris-Foulkes estimate = -1018.42581397 Ry estimated scf accuracy < 0.00004853 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 82.2 secs total energy = -1018.42580379 Ry Harris-Foulkes estimate = -1018.42580503 Ry estimated scf accuracy < 0.00000273 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 5.0 total cpu time spent up to now is 92.0 secs total energy = -1018.42580557 Ry Harris-Foulkes estimate = -1018.42580574 Ry estimated scf accuracy < 0.00000068 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-10, avg # of iterations = 1.0 total cpu time spent up to now is 96.3 secs total energy = -1018.42580560 Ry Harris-Foulkes estimate = -1018.42580563 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 5.0 total cpu time spent up to now is 105.9 secs total energy = -1018.42580562 Ry Harris-Foulkes estimate = -1018.42580567 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 4.8 total cpu time spent up to now is 113.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6909 PWs) bands (ev): -36.4929 -36.4929 -36.4510 -36.4510 -36.4240 -36.4240 -36.3821 -36.3821 -15.5507 -15.5507 -15.4994 -15.4994 -15.4500 -15.4500 -15.3238 -15.3238 -15.0716 -15.0716 -15.0658 -15.0658 -15.0256 -15.0256 -14.9552 -14.9552 -14.8440 -14.8440 -14.8316 -14.8316 -14.7931 -14.7931 -14.7911 -14.7911 2.8808 2.8808 4.4131 4.4131 6.1483 6.1483 8.4138 8.4138 8.4327 8.4327 8.8561 8.8561 8.9559 8.9559 9.1774 9.1774 9.3616 9.3616 9.5483 9.5483 9.5653 9.5653 9.5798 9.5798 9.5926 9.5926 9.6282 9.6282 10.2266 10.2266 10.2292 10.2292 10.2721 10.2721 10.3291 10.3291 10.3426 10.3426 10.8491 10.8491 10.8628 10.8628 11.1507 11.1507 11.1617 11.1617 11.3808 11.3808 11.5555 11.5555 11.5820 11.5820 11.5899 11.5899 11.6188 11.6188 11.6624 11.6624 11.6990 11.6990 11.7098 11.7098 11.7433 11.7433 11.7494 11.7494 11.8183 11.8183 11.8795 11.8795 11.9624 11.9624 11.9631 11.9631 11.9787 11.9787 12.6133 12.6133 12.6146 12.6146 13.0223 13.0223 13.0325 13.0325 13.3465 13.3465 13.4017 13.4017 13.4665 13.4665 13.4697 13.4697 13.8092 13.8092 13.8608 13.8608 14.2701 14.2701 14.8995 14.8995 15.8817 15.8817 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2159 ( 6963 PWs) bands (ev): -36.4860 -36.4860 -36.4676 -36.4676 -36.4075 -36.4075 -36.3891 -36.3891 -15.5432 -15.5432 -15.5218 -15.5218 -15.4118 -15.4118 -15.3538 -15.3538 -15.0570 -15.0570 -15.0414 -15.0414 -15.0370 -15.0370 -14.9855 -14.9855 -14.8276 -14.8276 -14.8202 -14.8202 -14.8034 -14.8034 -14.8002 -14.8002 3.1360 3.1360 3.8223 3.8223 6.9259 6.9259 8.0318 8.0318 8.5805 8.5805 8.5972 8.5972 9.0256 9.0256 9.0384 9.0384 9.1471 9.1471 9.1810 9.1810 9.5812 9.5812 9.8097 9.8097 9.9268 9.9268 9.9420 9.9420 10.1085 10.1085 10.1264 10.1264 10.4071 10.4071 10.4399 10.4399 10.5460 10.5460 10.6265 10.6265 10.6517 10.6517 11.2245 11.2245 11.5401 11.5401 11.5462 11.5462 11.5588 11.5588 11.5914 11.5914 11.6018 11.6018 11.6118 11.6118 11.6394 11.6394 11.6428 11.6428 11.7042 11.7042 11.7064 11.7064 11.7261 11.7261 11.8481 11.8481 11.8648 11.8648 11.8876 11.8876 12.1877 12.1877 12.1905 12.1905 12.6127 12.6127 12.6147 12.6147 12.7011 12.7011 12.7055 12.7055 12.7566 12.7566 12.7601 12.7601 13.7682 13.7682 13.8074 13.8074 13.8319 13.8319 13.8809 13.8809 14.1209 14.1209 14.2770 14.2770 16.0904 16.0904 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0000 ( 6939 PWs) bands (ev): -36.4871 -36.4871 -36.4453 -36.4453 -36.4297 -36.4297 -36.3879 -36.3879 -15.5444 -15.5444 -15.4958 -15.4958 -15.4566 -15.4566 -15.3501 -15.3501 -15.0748 -15.0748 -15.0428 -15.0428 -15.0326 -15.0326 -14.9353 -14.9353 -14.8718 -14.8718 -14.8255 -14.8255 -14.7924 -14.7924 -14.7851 -14.7851 3.1008 3.1008 4.5346 4.5346 6.3528 6.3528 7.7427 7.7427 8.5532 8.5532 9.0023 9.0023 9.0856 9.0856 9.1161 9.1161 9.4130 9.4130 9.5510 9.5510 9.5547 9.5547 9.6571 9.6571 9.6824 9.6824 9.9691 9.9691 10.1936 10.1936 10.1975 10.1975 10.2874 10.2874 10.3802 10.3802 10.3945 10.3945 10.7186 10.7186 10.8498 10.8498 10.9824 10.9824 11.0533 11.0533 11.0843 11.0843 11.2069 11.2069 11.2821 11.2821 11.3022 11.3022 11.3462 11.3462 11.4037 11.4037 11.4959 11.4959 11.5890 11.5890 11.6506 11.6506 11.6800 11.6800 11.7248 11.7248 11.8444 11.8444 11.9367 11.9367 12.0384 12.0384 12.1096 12.1096 12.5872 12.5872 12.8392 12.8392 12.9430 12.9430 13.2794 13.2794 13.4942 13.4942 13.5248 13.5248 13.6968 13.6968 13.7224 13.7224 13.8577 13.8577 13.9101 13.9101 14.7922 14.7922 15.0655 15.0655 15.5232 15.5232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9843 0.9843 0.0294 0.0294 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 0.0000 0.0000 k = 0.0000 0.2309 0.2159 ( 6930 PWs) bands (ev): -36.4806 -36.4806 -36.4632 -36.4632 -36.4118 -36.4118 -36.3944 -36.3944 -15.5372 -15.5372 -15.5171 -15.5171 -15.4220 -15.4220 -15.3732 -15.3732 -15.0686 -15.0686 -15.0497 -15.0497 -15.0119 -15.0119 -14.9634 -14.9634 -14.8524 -14.8524 -14.8267 -14.8267 -14.7970 -14.7970 -14.7882 -14.7882 3.3435 3.3435 3.9920 3.9920 7.0612 7.0612 7.7878 7.7878 8.4700 8.4700 8.6450 8.6450 8.7136 8.7136 9.1410 9.1410 9.3498 9.3498 9.3741 9.3741 9.6737 9.6737 9.7749 9.7749 9.9923 9.9923 10.0189 10.0189 10.1001 10.1001 10.1901 10.1901 10.4126 10.4126 10.4944 10.4944 10.5136 10.5136 10.6299 10.6299 10.6896 10.6896 10.9020 10.9020 11.0996 11.0996 11.1867 11.1867 11.3103 11.3103 11.3282 11.3282 11.3558 11.3558 11.4066 11.4066 11.4514 11.4514 11.4872 11.4872 11.5903 11.5903 11.6772 11.6772 11.6945 11.6945 11.8138 11.8138 11.8824 11.8824 11.9409 11.9409 11.9689 11.9689 12.1978 12.1978 12.2693 12.2693 12.7981 12.7981 12.8265 12.8265 13.0258 13.0258 13.1226 13.1226 13.3465 13.3465 13.8407 13.8407 13.8581 13.8581 13.9087 13.9087 14.0371 14.0371 14.4738 14.4738 14.5049 14.5049 15.9082 15.9082 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9938 0.9938 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 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6970 PWs) bands (ev): -36.4736 -36.4736 -36.4431 -36.4431 -36.4319 -36.4319 -36.4014 -36.4014 -15.5298 -15.5298 -15.4930 -15.4930 -15.4620 -15.4620 -15.3945 -15.3945 -15.0861 -15.0861 -15.0345 -15.0345 -14.9970 -14.9970 -14.9198 -14.9198 -14.8997 -14.8997 -14.8301 -14.8301 -14.7936 -14.7936 -14.7752 -14.7752 3.5297 3.5297 4.7434 4.7434 6.7768 6.7768 7.0780 7.0780 8.7229 8.7229 8.8098 8.8098 8.8182 8.8182 9.1439 9.1439 9.6847 9.6847 9.7968 9.7968 9.8019 9.8019 9.8349 9.8349 9.9321 9.9321 9.9531 9.9531 10.1679 10.1679 10.2909 10.2909 10.3034 10.3034 10.4322 10.4322 10.4650 10.4650 10.5634 10.5634 10.5940 10.5940 10.6480 10.6480 10.7055 10.7055 10.7735 10.7735 10.8522 10.8522 10.9090 10.9090 10.9545 10.9545 10.9732 10.9732 10.9850 10.9850 11.0864 11.0864 11.4173 11.4173 11.6231 11.6231 11.6615 11.6615 11.6648 11.6648 11.7704 11.7704 11.7886 11.7886 11.9191 11.9191 12.2936 12.2936 12.8739 12.8739 13.1792 13.1792 13.2665 13.2665 13.3786 13.3786 13.5509 13.5509 13.6719 13.6719 13.7088 13.7088 13.8591 13.8591 14.1816 14.1816 14.4799 14.4799 14.8894 14.8894 14.9111 14.9111 15.1847 15.1847 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8300 0.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2159 ( 6929 PWs) bands (ev): -36.4689 -36.4689 -36.4561 -36.4561 -36.4189 -36.4189 -36.4061 -36.4061 -15.5235 -15.5235 -15.5077 -15.5077 -15.4393 -15.4393 -15.4081 -15.4081 -15.0794 -15.0794 -15.0567 -15.0567 -14.9726 -14.9726 -14.9354 -14.9354 -14.8810 -14.8810 -14.8444 -14.8444 -14.7887 -14.7887 -14.7783 -14.7783 3.7417 3.7417 4.3017 4.3017 7.2549 7.2549 7.4423 7.4423 8.0686 8.0686 8.4996 8.4996 8.9573 8.9573 9.3514 9.3514 9.4647 9.4647 9.6357 9.6357 9.7092 9.7092 9.7941 9.7941 10.0696 10.0696 10.2134 10.2134 10.2662 10.2662 10.3680 10.3680 10.3855 10.3855 10.4244 10.4244 10.4653 10.4653 10.5907 10.5907 10.6281 10.6281 10.6694 10.6694 10.7055 10.7055 10.7375 10.7375 10.8473 10.8473 10.8928 10.8928 10.9023 10.9023 10.9312 10.9312 11.0439 11.0439 11.1002 11.1002 11.4749 11.4749 11.6358 11.6358 11.6560 11.6560 11.6928 11.6928 11.7618 11.7618 11.7798 11.7798 12.0935 12.0935 12.4347 12.4347 12.5186 12.5186 12.8625 12.8625 13.0325 13.0325 13.4317 13.4317 13.5539 13.5539 13.6734 13.6734 13.8809 13.8809 13.9197 13.9197 14.0425 14.0425 14.1389 14.1389 14.5306 14.5306 15.0987 15.0987 15.3645 15.3645 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9184 0.9184 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6939 PWs) bands (ev): -36.4770 -36.4770 -36.4398 -36.4398 -36.4352 -36.4352 -36.3981 -36.3981 -15.5333 -15.5333 -15.4933 -15.4933 -15.4619 -15.4619 -15.3846 -15.3846 -15.0880 -15.0880 -15.0286 -15.0286 -15.0061 -15.0061 -14.9267 -14.9267 -14.8899 -14.8899 -14.8299 -14.8299 -14.7984 -14.7984 -14.7726 -14.7726 3.4318 3.4318 4.6993 4.6993 6.6960 6.6960 7.3065 7.3065 8.4442 8.4442 8.8541 8.8541 9.0917 9.0917 9.2791 9.2791 9.2959 9.2959 9.5986 9.5986 9.6704 9.6704 9.8661 9.8661 9.9059 9.9059 10.0845 10.0845 10.1358 10.1358 10.2421 10.2421 10.3923 10.3923 10.4460 10.4460 10.4675 10.4675 10.5255 10.5255 10.6666 10.6666 10.7119 10.7119 10.7615 10.7615 10.8014 10.8014 10.9548 10.9548 10.9655 10.9655 11.0998 11.0998 11.1370 11.1370 11.2000 11.2000 11.2424 11.2424 11.3315 11.3315 11.5712 11.5712 11.6220 11.6220 11.7100 11.7100 11.7471 11.7471 11.8185 11.8185 12.1448 12.1448 12.2352 12.2352 12.2916 12.2916 13.1500 13.1500 13.2387 13.2387 13.4673 13.4673 13.6400 13.6400 13.6910 13.6910 13.8475 13.8475 13.9492 13.9492 13.9729 13.9729 14.1257 14.1257 14.9720 14.9720 14.9945 14.9945 15.3075 15.3075 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2159 ( 6926 PWs) bands (ev): -36.4717 -36.4717 -36.4573 -36.4573 -36.4177 -36.4177 -36.4034 -36.4034 -15.5271 -15.5271 -15.5096 -15.5096 -15.4367 -15.4367 -15.3995 -15.3995 -15.0893 -15.0893 -15.0354 -15.0354 -14.9932 -14.9932 -14.9364 -14.9364 -14.8769 -14.8769 -14.8344 -14.8344 -14.8033 -14.8033 -14.7717 -14.7717 3.6519 3.6519 4.2343 4.2343 7.3066 7.3066 7.4955 7.4955 8.3379 8.3379 8.5609 8.5609 8.6456 8.6456 9.0874 9.0874 9.5422 9.5422 9.6033 9.6033 9.6895 9.6895 9.7569 9.7569 10.0199 10.0199 10.0736 10.0736 10.1670 10.1670 10.3387 10.3387 10.4287 10.4287 10.4991 10.4991 10.5579 10.5579 10.6267 10.6267 10.6563 10.6563 10.7187 10.7187 10.7689 10.7689 10.7828 10.7828 10.8916 10.8916 10.9011 10.9011 11.0887 11.0887 11.1400 11.1400 11.1880 11.1880 11.2103 11.2103 11.4893 11.4893 11.5680 11.5680 11.6610 11.6610 11.6864 11.6864 11.7694 11.7694 11.8980 11.8980 12.0020 12.0020 12.4249 12.4249 12.5113 12.5113 12.6432 12.6432 13.0891 13.0891 13.2341 13.2341 13.6908 13.6908 13.7393 13.7393 13.8534 13.8534 13.9363 13.9363 14.0115 14.0115 14.0560 14.0560 14.6779 14.6779 14.8118 14.8118 15.4981 15.4981 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6946 PWs) bands (ev): -36.4654 -36.4654 -36.4512 -36.4512 -36.4237 -36.4237 -36.4096 -36.4096 -15.5213 -15.5213 -15.5008 -15.5008 -15.4553 -15.4553 -15.4107 -15.4107 -15.0978 -15.0978 -15.0180 -15.0180 -14.9836 -14.9836 -14.9304 -14.9304 -14.9006 -14.9006 -14.8273 -14.8273 -14.8066 -14.8066 -14.7651 -14.7651 3.6678 3.6678 4.8028 4.8028 6.9772 6.9772 7.1928 7.1928 8.0758 8.0758 8.8301 8.8301 9.0720 9.0720 9.2004 9.2004 9.3703 9.3703 9.5202 9.5202 9.9558 9.9558 9.9686 9.9686 10.0439 10.0439 10.0997 10.0997 10.1691 10.1691 10.2338 10.2338 10.3158 10.3158 10.3638 10.3638 10.3688 10.3688 10.5784 10.5784 10.6030 10.6030 10.6587 10.6587 10.7167 10.7167 10.7486 10.7486 10.7855 10.7855 10.8277 10.8277 10.8537 10.8537 10.9821 10.9821 11.0431 11.0431 11.1428 11.1428 11.3990 11.3990 11.4392 11.4392 11.4570 11.4570 11.5719 11.5719 11.6353 11.6353 11.9382 11.9382 12.0828 12.0828 12.2355 12.2355 12.3339 12.3339 13.4249 13.4249 13.5736 13.5736 13.6106 13.6106 13.6360 13.6360 13.7536 13.7536 13.7692 13.7692 14.0795 14.0795 14.3275 14.3275 14.4222 14.4222 14.4373 14.4373 14.6480 14.6480 14.8621 14.8621 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2159 ( 6947 PWs) bands (ev): -36.4626 -36.4626 -36.4558 -36.4558 -36.4192 -36.4192 -36.4124 -36.4124 -15.5183 -15.5183 -15.5044 -15.5044 -15.4467 -15.4467 -15.4172 -15.4172 -15.1005 -15.1005 -15.0255 -15.0255 -14.9814 -14.9814 -14.9149 -14.9149 -14.8964 -14.8964 -14.8411 -14.8411 -14.8078 -14.8078 -14.7633 -14.7633 3.8681 3.8681 4.3954 4.3954 7.3998 7.3998 7.6491 7.6491 8.0038 8.0038 8.4312 8.4312 8.6952 8.6952 8.9337 8.9337 9.4673 9.4673 9.5867 9.5867 9.9265 9.9265 9.9450 9.9450 10.0633 10.0633 10.1342 10.1342 10.1518 10.1518 10.3275 10.3275 10.3521 10.3521 10.3708 10.3708 10.4085 10.4085 10.5240 10.5240 10.6653 10.6653 10.6853 10.6853 10.7295 10.7295 10.7577 10.7577 10.8261 10.8261 10.8449 10.8449 10.8999 10.8999 10.9964 10.9964 11.0233 11.0233 11.0902 11.0902 11.3397 11.3397 11.4853 11.4853 11.5135 11.5135 11.5553 11.5553 11.8007 11.8007 11.8794 11.8794 12.0545 12.0545 12.5781 12.5781 12.5943 12.5943 12.6891 12.6891 13.3650 13.3650 13.4248 13.4248 13.7361 13.7361 13.7817 13.7817 13.8096 13.8096 14.0528 14.0528 14.1220 14.1220 14.1996 14.1996 14.6910 14.6910 14.8352 14.8352 15.0088 15.0088 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8955 ev ! total energy = -1018.42580564 Ry Harris-Foulkes estimate = -1018.42580565 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.47568029 Ry hartree contribution = 217.90456945 Ry xc contribution = -333.17601937 Ry ewald contribution = -685.67846324 Ry smearing contrib. (-TS) = -0.00021220 Ry convergence has been achieved in 14 iterations Writing output data file Sc2SiNi3.save init_run : 2.64s CPU 3.18s WALL ( 1 calls) electrons : 103.36s CPU 107.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.44s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 89.32s CPU 90.22s WALL ( 14 calls) sum_band : 10.69s CPU 12.18s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.11s WALL ( 15 calls) newd : 3.28s CPU 4.96s WALL ( 15 calls) mix_rho : 0.08s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.19s WALL ( 290 calls) cegterg : 85.39s CPU 86.17s WALL ( 140 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.05s WALL ( 140 calls) addusdens : 1.78s CPU 3.21s WALL ( 14 calls) Called by *egterg: h_psi : 40.76s CPU 41.25s WALL ( 806 calls) s_psi : 8.01s CPU 7.99s WALL ( 806 calls) g_psi : 0.11s CPU 0.10s WALL ( 656 calls) cdiaghg : 27.74s CPU 28.15s WALL ( 796 calls) cegterg:over : 4.00s CPU 3.97s WALL ( 656 calls) cegterg:upda : 3.14s CPU 3.13s WALL ( 656 calls) cegterg:last : 1.56s CPU 1.56s WALL ( 167 calls) cdiaghg:chol : 1.75s CPU 1.79s WALL ( 796 calls) cdiaghg:inve : 1.33s CPU 1.38s WALL ( 796 calls) cdiaghg:para : 2.56s CPU 2.55s WALL ( 1592 calls) Called by h_psi: h_psi:vloc : 28.20s CPU 28.63s WALL ( 806 calls) h_psi:vnl : 12.44s CPU 12.48s WALL ( 806 calls) add_vuspsi : 6.98s CPU 6.94s WALL ( 806 calls) General routines calbec : 7.16s CPU 7.26s WALL ( 946 calls) fft : 0.25s CPU 0.24s WALL ( 449 calls) ffts : 0.03s CPU 0.02s WALL ( 116 calls) fftw : 29.83s CPU 30.33s WALL ( 277516 calls) interpolate : 0.10s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 10.36s CPU 10.57s WALL ( 278081 calls) PWSCF : 1m50.12s CPU 1m55.62s WALL This run was terminated on: 20:31:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=