Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:49:18 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 113 57 16 4717 1703 252 Max 114 58 17 4722 1716 255 Sum 4081 2065 583 169863 61521 9113 bravais-lattice index = 14 lattice parameter (alat) = 12.1339 a.u. unit-cell volume = 1248.8598 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 12.133931 celldm(2)= 1.000000 celldm(3)= 0.807195 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 0.807195 ) 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 1.238858 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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 ) ( 0.4035976 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2477716), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4955431), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2477716), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4955431), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2477716), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4955431), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2477716), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4955431), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2477716), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4955431), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 169863 G-vectors FFT dimensions: ( 80, 80, 64) Smooth grid: 61521 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 440, 110) NL pseudopotentials 0.91 Mb ( 220, 272) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4719) G-vector shells 0.02 Mb ( 2151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 440, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.91 Mb ( 272, 2, 110) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 91.97876, renormalised to 92.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 49.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.28E-05, avg # of iterations = 6.4 total cpu time spent up to now is 24.1 secs total energy = -867.79007187 Ry Harris-Foulkes estimate = -867.87691348 Ry estimated scf accuracy < 0.14140852 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 4.1 total cpu time spent up to now is 33.0 secs total energy = -867.81289604 Ry Harris-Foulkes estimate = -867.85431383 Ry estimated scf accuracy < 0.07279704 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-05, avg # of iterations = 3.5 total cpu time spent up to now is 40.7 secs total energy = -867.83152253 Ry Harris-Foulkes estimate = -867.83795206 Ry estimated scf accuracy < 0.01474576 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 4.3 total cpu time spent up to now is 48.4 secs total energy = -867.83489155 Ry Harris-Foulkes estimate = -867.83504238 Ry estimated scf accuracy < 0.00064534 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 6.3 total cpu time spent up to now is 61.3 secs total energy = -867.83518780 Ry Harris-Foulkes estimate = -867.83536562 Ry estimated scf accuracy < 0.00040294 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 3.6 total cpu time spent up to now is 68.2 secs total energy = -867.83523181 Ry Harris-Foulkes estimate = -867.83524508 Ry estimated scf accuracy < 0.00002594 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 5.7 total cpu time spent up to now is 79.2 secs total energy = -867.83525383 Ry Harris-Foulkes estimate = -867.83525980 Ry estimated scf accuracy < 0.00001057 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 5.1 total cpu time spent up to now is 88.0 secs total energy = -867.83525667 Ry Harris-Foulkes estimate = -867.83525729 Ry estimated scf accuracy < 0.00000100 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 5.7 total cpu time spent up to now is 98.1 secs total energy = -867.83525706 Ry Harris-Foulkes estimate = -867.83525722 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 4.9 total cpu time spent up to now is 106.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7685 PWs) bands (ev): -39.0822 -39.0822 -39.0323 -39.0323 -39.0323 -39.0323 -39.0290 -39.0290 -39.0065 -39.0065 -39.0065 -39.0065 -18.0742 -18.0742 -18.0734 -18.0734 -18.0680 -18.0680 -18.0515 -18.0515 -18.0303 -18.0303 -17.8883 -17.8883 -17.6438 -17.6438 -17.6044 -17.6044 -17.5831 -17.5831 -17.5634 -17.5634 -17.5568 -17.5568 -17.5233 -17.5233 -17.4927 -17.4927 -17.4561 -17.4561 -17.3990 -17.3990 -17.3640 -17.3640 -17.3578 -17.3578 -17.3492 -17.3492 -3.7848 -3.7848 -3.7833 -3.7833 -3.7742 -3.7742 -3.7732 -3.7732 -2.9367 -2.9367 -2.9363 -2.9363 -2.9342 -2.9342 -2.9303 -2.9303 -2.9286 -2.9286 -2.9100 -2.9100 3.3427 3.3427 5.4781 5.4781 8.6137 8.6137 8.7365 8.7365 8.7447 8.7447 8.7868 8.7868 8.8322 8.8322 8.8550 8.8550 9.3269 9.3269 10.1052 10.1052 10.2149 10.2149 10.2214 10.2214 10.4146 10.4146 10.5116 10.5116 10.5168 10.5168 10.6580 10.6580 11.6347 11.6347 11.6439 11.6439 11.7708 11.7708 11.7875 11.7875 11.8100 11.8100 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 0.9983 0.9983 0.9974 0.9974 0.0119 0.0119 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 0.2478 ( 7672 PWs) bands (ev): -39.0771 -39.0771 -39.0341 -39.0341 -39.0298 -39.0298 -39.0298 -39.0298 -39.0089 -39.0089 -39.0089 -39.0089 -18.0756 -18.0756 -18.0750 -18.0750 -18.0548 -18.0548 -18.0507 -18.0507 -18.0396 -18.0396 -17.9070 -17.9070 -17.6417 -17.6417 -17.5948 -17.5948 -17.5924 -17.5924 -17.5675 -17.5675 -17.5387 -17.5387 -17.5069 -17.5069 -17.4962 -17.4962 -17.4490 -17.4490 -17.4027 -17.4027 -17.3806 -17.3806 -17.3602 -17.3602 -17.3466 -17.3466 -3.7840 -3.7840 -3.7827 -3.7827 -3.7750 -3.7750 -3.7742 -3.7742 -2.9389 -2.9389 -2.9384 -2.9384 -2.9349 -2.9349 -2.9269 -2.9269 -2.9238 -2.9238 -2.9134 -2.9134 3.5674 3.5674 5.3645 5.3645 8.3382 8.3382 8.3765 8.3765 8.7589 8.7589 8.8538 8.8538 9.0301 9.0301 9.0692 9.0692 9.3421 9.3421 10.2363 10.2363 10.2778 10.2778 10.3066 10.3066 10.3088 10.3088 10.5161 10.5161 10.6183 10.6183 10.7159 10.7159 11.5872 11.5872 11.5914 11.5914 11.6521 11.6521 11.6727 11.6727 11.9559 11.9559 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 0.9976 0.9976 0.1827 0.1827 0.0002 0.0002 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 0.4955 ( 7714 PWs) bands (ev): -39.0638 -39.0638 -39.0474 -39.0474 -39.0234 -39.0234 -39.0234 -39.0234 -39.0154 -39.0154 -39.0154 -39.0154 -18.0739 -18.0739 -18.0716 -18.0716 -18.0632 -18.0632 -18.0595 -18.0595 -18.0081 -18.0081 -17.9537 -17.9537 -17.6318 -17.6318 -17.6165 -17.6165 -17.5731 -17.5731 -17.5468 -17.5468 -17.5354 -17.5354 -17.5094 -17.5094 -17.4669 -17.4669 -17.4313 -17.4313 -17.4217 -17.4217 -17.4121 -17.4121 -17.3575 -17.3575 -17.3495 -17.3495 -3.7815 -3.7815 -3.7805 -3.7805 -3.7780 -3.7780 -3.7774 -3.7774 -2.9413 -2.9413 -2.9412 -2.9412 -2.9303 -2.9303 -2.9223 -2.9223 -2.9219 -2.9219 -2.9206 -2.9206 4.1744 4.1744 4.9102 4.9102 7.7698 7.7698 7.8691 7.8691 9.0940 9.0940 9.1781 9.1781 9.5645 9.5645 9.5657 9.5657 9.7721 9.7721 9.8449 9.8449 9.8877 9.8877 10.3410 10.3410 10.3628 10.3628 10.3974 10.3974 10.8475 10.8475 10.9446 10.9446 11.2769 11.2770 11.2986 11.2986 11.3875 11.3875 11.3979 11.3979 12.4630 12.4630 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 k = 0.0000 0.2309-0.0000 ( 7666 PWs) bands (ev): -39.0782 -39.0782 -39.0368 -39.0368 -39.0323 -39.0323 -39.0273 -39.0273 -39.0077 -39.0077 -39.0064 -39.0064 -18.0798 -18.0798 -18.0740 -18.0740 -18.0563 -18.0563 -18.0377 -18.0377 -18.0200 -18.0200 -17.8972 -17.8972 -17.6391 -17.6391 -17.5956 -17.5956 -17.5869 -17.5869 -17.5530 -17.5530 -17.5496 -17.5496 -17.5298 -17.5298 -17.4869 -17.4869 -17.4631 -17.4631 -17.4080 -17.4080 -17.3760 -17.3760 -17.3700 -17.3700 -17.3603 -17.3603 -3.7829 -3.7829 -3.7812 -3.7812 -3.7732 -3.7732 -3.7727 -3.7727 -2.9357 -2.9357 -2.9339 -2.9339 -2.9326 -2.9326 -2.9285 -2.9285 -2.9252 -2.9252 -2.9106 -2.9106 3.5372 3.5372 5.3752 5.3752 7.7429 7.7429 8.0745 8.0745 8.7113 8.7113 8.9035 8.9035 9.4107 9.4107 9.4421 9.4421 9.7994 9.7994 9.8985 9.8985 10.0620 10.0620 10.2049 10.2049 10.2893 10.2893 10.5610 10.5610 10.6601 10.6601 11.0821 11.0821 11.6083 11.6083 11.6821 11.6821 11.7174 11.7174 11.7636 11.7636 11.9170 11.9170 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 0.9380 0.9380 0.0102 0.0102 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 0.2478 ( 7673 PWs) bands (ev): -39.0733 -39.0733 -39.0351 -39.0351 -39.0309 -39.0309 -39.0299 -39.0299 -39.0107 -39.0107 -39.0089 -39.0089 -18.0757 -18.0757 -18.0710 -18.0710 -18.0508 -18.0508 -18.0412 -18.0412 -18.0280 -18.0280 -17.9149 -17.9149 -17.6346 -17.6346 -17.5929 -17.5929 -17.5877 -17.5877 -17.5621 -17.5621 -17.5320 -17.5320 -17.5159 -17.5159 -17.4909 -17.4909 -17.4550 -17.4550 -17.4098 -17.4098 -17.3909 -17.3909 -17.3719 -17.3719 -17.3592 -17.3592 -3.7827 -3.7827 -3.7801 -3.7801 -3.7747 -3.7747 -3.7730 -3.7730 -2.9367 -2.9367 -2.9355 -2.9355 -2.9334 -2.9334 -2.9253 -2.9253 -2.9224 -2.9224 -2.9138 -2.9138 3.7549 3.7549 5.3304 5.3304 7.7439 7.7439 8.2348 8.2348 8.2844 8.2844 8.8530 8.8530 9.3720 9.3720 9.5606 9.5606 9.6120 9.6120 9.7573 9.7573 10.1079 10.1079 10.4049 10.4049 10.5349 10.5349 10.6030 10.6030 10.6372 10.6372 11.1557 11.1557 11.5587 11.5587 11.5916 11.5916 11.6121 11.6121 11.6925 11.6925 11.9853 11.9853 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 0.9904 0.9904 0.4072 0.4072 0.0527 0.0527 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 0.4955 ( 7671 PWs) bands (ev): -39.0604 -39.0604 -39.0449 -39.0449 -39.0266 -39.0266 -39.0234 -39.0234 -39.0181 -39.0181 -39.0154 -39.0154 -18.0713 -18.0713 -18.0630 -18.0630 -18.0565 -18.0565 -18.0484 -18.0484 -18.0095 -18.0095 -17.9590 -17.9590 -17.6226 -17.6226 -17.6090 -17.6090 -17.5748 -17.5748 -17.5468 -17.5468 -17.5299 -17.5299 -17.5085 -17.5085 -17.4718 -17.4718 -17.4372 -17.4372 -17.4278 -17.4278 -17.4191 -17.4191 -17.3691 -17.3691 -17.3615 -17.3615 -3.7810 -3.7810 -3.7783 -3.7783 -3.7772 -3.7772 -3.7748 -3.7748 -2.9382 -2.9382 -2.9377 -2.9377 -2.9293 -2.9293 -2.9225 -2.9225 -2.9210 -2.9210 -2.9189 -2.9189 4.3371 4.3371 5.0059 5.0059 7.5570 7.5570 7.7574 7.7574 8.7813 8.7813 8.8459 8.8459 9.2144 9.2144 9.4755 9.4755 9.7613 9.7613 9.8700 9.8700 10.1092 10.1092 10.5532 10.5532 10.5742 10.5742 10.6631 10.6631 10.8178 10.8178 11.1735 11.1735 11.2108 11.2108 11.3663 11.3663 11.4143 11.4143 11.4353 11.4353 12.4181 12.4181 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 0.9639 0.9639 0.8512 0.8512 0.0083 0.0083 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 ( 7676 PWs) bands (ev): -39.0689 -39.0689 -39.0472 -39.0472 -39.0325 -39.0325 -39.0230 -39.0230 -39.0109 -39.0109 -39.0063 -39.0063 -18.0813 -18.0813 -18.0740 -18.0740 -18.0442 -18.0442 -18.0263 -18.0263 -17.9836 -17.9836 -17.9219 -17.9219 -17.6282 -17.6282 -17.5952 -17.5952 -17.5793 -17.5793 -17.5481 -17.5481 -17.5326 -17.5326 -17.5153 -17.5153 -17.4818 -17.4818 -17.4752 -17.4752 -17.4305 -17.4305 -17.4217 -17.4217 -17.3858 -17.3858 -17.3659 -17.3659 -3.7809 -3.7809 -3.7758 -3.7758 -3.7732 -3.7732 -3.7717 -3.7717 -2.9348 -2.9348 -2.9310 -2.9310 -2.9276 -2.9276 -2.9259 -2.9259 -2.9206 -2.9206 -2.9120 -2.9120 4.0451 4.0451 4.9423 4.9423 7.1780 7.1780 7.6954 7.6954 8.8316 8.8316 9.0885 9.0885 9.4282 9.4282 9.5236 9.5236 9.6270 9.6270 9.9942 9.9942 10.1862 10.1862 10.5548 10.5548 10.6451 10.6451 10.6632 10.6632 10.6853 10.6853 11.4913 11.4913 11.5945 11.5945 11.6057 11.6057 11.7174 11.7174 11.7720 11.7720 12.1935 12.1935 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 0.9598 0.9598 0.0302 0.0302 0.0082 0.0082 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 k = 0.0000 0.4619 0.2478 ( 7677 PWs) bands (ev): -39.0641 -39.0641 -39.0449 -39.0449 -39.0300 -39.0300 -39.0258 -39.0258 -39.0152 -39.0152 -39.0088 -39.0088 -18.0736 -18.0736 -18.0670 -18.0670 -18.0463 -18.0463 -18.0294 -18.0294 -17.9936 -17.9936 -17.9369 -17.9369 -17.6217 -17.6217 -17.5930 -17.5930 -17.5741 -17.5741 -17.5530 -17.5530 -17.5254 -17.5254 -17.5089 -17.5089 -17.4880 -17.4880 -17.4683 -17.4683 -17.4329 -17.4329 -17.4215 -17.4215 -17.3844 -17.3844 -17.3737 -17.3737 -3.7809 -3.7809 -3.7758 -3.7758 -3.7737 -3.7737 -3.7716 -3.7716 -2.9351 -2.9351 -2.9304 -2.9304 -2.9285 -2.9285 -2.9236 -2.9236 -2.9211 -2.9211 -2.9138 -2.9138 4.2367 4.2367 5.0452 5.0452 7.1787 7.1787 7.9071 7.9071 8.2488 8.2488 8.8091 8.8091 9.4409 9.4409 9.5145 9.5145 9.6307 9.6307 9.7340 9.7340 10.4891 10.4891 10.5350 10.5350 10.5980 10.5980 10.8079 10.8079 10.8403 10.8403 11.3146 11.3146 11.5190 11.5191 11.6673 11.6673 11.7122 11.7123 11.8512 11.8512 12.1392 12.1396 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 0.9997 0.9997 0.9903 0.9903 0.4978 0.4978 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 0.4955 ( 7698 PWs) bands (ev): -39.0521 -39.0521 -39.0416 -39.0416 -39.0314 -39.0314 -39.0250 -39.0250 -39.0234 -39.0234 -39.0153 -39.0153 -18.0673 -18.0673 -18.0553 -18.0553 -18.0387 -18.0387 -18.0254 -18.0254 -18.0099 -18.0099 -17.9746 -17.9746 -17.6062 -17.6062 -17.5974 -17.5974 -17.5708 -17.5708 -17.5414 -17.5414 -17.5247 -17.5247 -17.5047 -17.5047 -17.4821 -17.4821 -17.4566 -17.4566 -17.4475 -17.4475 -17.4257 -17.4257 -17.3852 -17.3852 -17.3798 -17.3798 -3.7800 -3.7800 -3.7778 -3.7778 -3.7730 -3.7730 -3.7721 -3.7721 -2.9343 -2.9343 -2.9320 -2.9320 -2.9270 -2.9270 -2.9236 -2.9236 -2.9199 -2.9199 -2.9168 -2.9168 4.7232 4.7232 5.1186 5.1186 7.0750 7.0750 7.4571 7.4571 8.4946 8.4946 8.6653 8.6653 9.0401 9.0401 9.2459 9.2459 9.6400 9.6400 9.7454 9.7454 10.6237 10.6237 10.6802 10.6802 10.7521 10.7521 10.9218 10.9218 11.0139 11.0139 11.1637 11.1637 11.1918 11.1918 11.4317 11.4317 11.6121 11.6121 11.6778 11.6778 12.3360 12.3361 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 0.1304 0.1304 0.0024 0.0024 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 ( 7678 PWs) bands (ev): -39.0714 -39.0714 -39.0418 -39.0418 -39.0371 -39.0371 -39.0219 -39.0219 -39.0090 -39.0090 -39.0076 -39.0076 -18.0821 -18.0821 -18.0704 -18.0704 -18.0540 -18.0540 -18.0161 -18.0161 -18.0008 -18.0008 -17.9144 -17.9144 -17.6315 -17.6315 -17.5890 -17.5890 -17.5837 -17.5837 -17.5548 -17.5548 -17.5367 -17.5367 -17.5166 -17.5166 -17.4832 -17.4832 -17.4757 -17.4757 -17.4203 -17.4203 -17.4051 -17.4051 -17.3879 -17.3879 -17.3673 -17.3673 -3.7807 -3.7807 -3.7778 -3.7778 -3.7730 -3.7730 -3.7718 -3.7718 -2.9348 -2.9348 -2.9312 -2.9312 -2.9288 -2.9288 -2.9269 -2.9269 -2.9210 -2.9210 -2.9121 -2.9121 3.8964 3.8964 5.1198 5.1198 7.0229 7.0229 8.0110 8.0110 8.8718 8.8718 9.0337 9.0337 9.3569 9.3569 9.5549 9.5549 9.6263 9.6263 9.9822 9.9822 10.1163 10.1163 10.5449 10.5449 10.5526 10.5526 10.6275 10.6275 10.6431 10.6431 11.4371 11.4371 11.5678 11.5678 11.6327 11.6327 11.7549 11.7550 11.7566 11.7566 12.0624 12.0625 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 0.9801 0.9801 0.9654 0.9654 0.1025 0.1025 0.0348 0.0348 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 0.2478 ( 7680 PWs) bands (ev): -39.0666 -39.0666 -39.0392 -39.0392 -39.0361 -39.0361 -39.0242 -39.0242 -39.0127 -39.0127 -39.0100 -39.0100 -18.0724 -18.0724 -18.0677 -18.0677 -18.0522 -18.0522 -18.0221 -18.0221 -18.0089 -18.0089 -17.9301 -17.9301 -17.6246 -17.6246 -17.5927 -17.5927 -17.5773 -17.5773 -17.5551 -17.5551 -17.5277 -17.5277 -17.5102 -17.5102 -17.4925 -17.4925 -17.4641 -17.4641 -17.4232 -17.4232 -17.4096 -17.4096 -17.3867 -17.3867 -17.3733 -17.3733 -3.7809 -3.7809 -3.7768 -3.7768 -3.7742 -3.7742 -3.7717 -3.7717 -2.9349 -2.9349 -2.9317 -2.9317 -2.9295 -2.9295 -2.9244 -2.9244 -2.9204 -2.9204 -2.9144 -2.9144 4.0976 4.0976 5.1760 5.1760 7.2281 7.2281 7.7458 7.7458 8.5122 8.5122 8.9860 8.9860 9.3383 9.3383 9.4706 9.4706 9.6470 9.6470 9.6745 9.6745 10.3149 10.3149 10.5999 10.5999 10.6082 10.6082 10.7650 10.7650 10.7852 10.7852 11.3370 11.3370 11.5334 11.5334 11.5969 11.5969 11.7242 11.7242 11.7666 11.7667 12.0440 12.0441 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 0.4638 0.4638 0.3204 0.3204 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 0.4955 ( 7689 PWs) bands (ev): -39.0544 -39.0544 -39.0409 -39.0409 -39.0321 -39.0321 -39.0251 -39.0251 -39.0203 -39.0203 -39.0161 -39.0161 -18.0660 -18.0660 -18.0565 -18.0565 -18.0434 -18.0434 -18.0315 -18.0315 -18.0113 -18.0113 -17.9696 -17.9696 -17.6123 -17.6123 -17.5969 -17.5969 -17.5725 -17.5725 -17.5428 -17.5428 -17.5251 -17.5251 -17.5073 -17.5073 -17.4827 -17.4827 -17.4476 -17.4476 -17.4389 -17.4389 -17.4248 -17.4248 -17.3871 -17.3871 -17.3754 -17.3754 -3.7802 -3.7802 -3.7774 -3.7774 -3.7746 -3.7746 -3.7723 -3.7723 -2.9349 -2.9349 -2.9325 -2.9325 -2.9281 -2.9281 -2.9236 -2.9236 -2.9201 -2.9201 -2.9171 -2.9171 4.6195 4.6195 5.1155 5.1155 7.3186 7.3186 7.4830 7.4830 8.1437 8.1437 8.7616 8.7616 9.2387 9.2387 9.3488 9.3488 9.7066 9.7066 9.8337 9.8337 10.4505 10.4505 10.6505 10.6505 10.7643 10.7643 10.8247 10.8247 10.8916 10.8916 11.0444 11.0444 11.3825 11.3825 11.5018 11.5018 11.5525 11.5525 11.5936 11.5936 12.1849 12.1850 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 0.0206 0.0206 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 ( 7678 PWs) bands (ev): -39.0646 -39.0646 -39.0481 -39.0481 -39.0394 -39.0394 -39.0167 -39.0167 -39.0116 -39.0116 -39.0085 -39.0085 -18.0825 -18.0825 -18.0678 -18.0678 -18.0537 -18.0537 -18.0047 -18.0047 -17.9777 -17.9777 -17.9345 -17.9345 -17.6255 -17.6255 -17.5874 -17.5874 -17.5817 -17.5817 -17.5484 -17.5484 -17.5380 -17.5380 -17.5003 -17.5003 -17.4821 -17.4821 -17.4683 -17.4683 -17.4437 -17.4437 -17.4266 -17.4266 -17.3982 -17.3982 -17.3719 -17.3719 -3.7791 -3.7791 -3.7752 -3.7752 -3.7733 -3.7733 -3.7714 -3.7714 -2.9341 -2.9341 -2.9300 -2.9300 -2.9270 -2.9270 -2.9238 -2.9238 -2.9187 -2.9187 -2.9138 -2.9138 4.3534 4.3534 4.7230 4.7230 6.6376 6.6376 8.1706 8.1706 8.8119 8.8119 9.1934 9.1934 9.3042 9.3042 9.4229 9.4229 9.4919 9.4919 9.9270 9.9270 10.3659 10.3659 10.5556 10.5556 10.6710 10.6710 10.8611 10.8611 10.9023 10.9023 11.5014 11.5014 11.5310 11.5310 11.5941 11.5942 11.7691 11.7691 11.8338 11.8339 11.8824 11.8825 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 0.9573 0.9573 0.0046 0.0046 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 0.2478 ( 7676 PWs) bands (ev): -39.0597 -39.0597 -39.0459 -39.0459 -39.0376 -39.0376 -39.0184 -39.0184 -39.0162 -39.0162 -39.0110 -39.0110 -18.0699 -18.0699 -18.0650 -18.0650 -18.0536 -18.0536 -18.0120 -18.0120 -17.9874 -17.9874 -17.9480 -17.9480 -17.6180 -17.6180 -17.5921 -17.5921 -17.5707 -17.5707 -17.5435 -17.5435 -17.5366 -17.5366 -17.5025 -17.5025 -17.4818 -17.4818 -17.4667 -17.4667 -17.4509 -17.4509 -17.4174 -17.4174 -17.3961 -17.3961 -17.3815 -17.3815 -3.7795 -3.7795 -3.7757 -3.7757 -3.7726 -3.7726 -3.7715 -3.7715 -2.9338 -2.9338 -2.9292 -2.9292 -2.9264 -2.9264 -2.9235 -2.9235 -2.9204 -2.9204 -2.9146 -2.9146 4.5217 4.5217 4.8607 4.8607 6.8586 6.8586 7.9105 7.9105 8.2362 8.2362 9.1099 9.1099 9.2265 9.2265 9.5059 9.5059 9.5782 9.5782 9.7083 9.7083 10.4746 10.4746 10.5743 10.5743 10.8046 10.8046 10.9415 10.9415 10.9444 10.9444 11.3565 11.3566 11.4663 11.4663 11.5610 11.5610 11.8387 11.8387 11.8596 11.8597 12.0867 12.0875 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 0.9999 0.9999 0.8501 0.8501 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 0.4955 ( 7694 PWs) bands (ev): -39.0472 -39.0472 -39.0411 -39.0411 -39.0348 -39.0348 -39.0285 -39.0285 -39.0206 -39.0206 -39.0167 -39.0167 -18.0620 -18.0620 -18.0522 -18.0522 -18.0331 -18.0331 -18.0250 -18.0250 -18.0049 -18.0049 -17.9827 -17.9827 -17.6098 -17.6098 -17.5885 -17.5885 -17.5593 -17.5593 -17.5384 -17.5384 -17.5251 -17.5251 -17.5139 -17.5139 -17.4870 -17.4870 -17.4554 -17.4554 -17.4467 -17.4467 -17.4270 -17.4270 -17.4011 -17.4011 -17.3833 -17.3833 -3.7796 -3.7796 -3.7769 -3.7769 -3.7729 -3.7729 -3.7708 -3.7708 -2.9326 -2.9326 -2.9286 -2.9286 -2.9268 -2.9268 -2.9242 -2.9242 -2.9211 -2.9211 -2.9158 -2.9158 4.9195 4.9195 5.0957 5.0957 7.1377 7.1377 7.4007 7.4007 7.7407 7.7407 8.5467 8.5467 9.3362 9.3362 9.5198 9.5198 9.6237 9.6237 9.7999 9.7999 10.6708 10.6708 10.6784 10.6784 10.7462 10.7462 10.7587 10.7587 11.0266 11.0266 11.2179 11.2179 11.4232 11.4232 11.4802 11.4802 11.6936 11.6936 11.7532 11.7532 12.0473 12.0474 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 0.0047 0.0047 0.0027 0.0027 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 10.5979 ev ! total energy = -867.83525714 Ry Harris-Foulkes estimate = -867.83525714 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -279.56963482 Ry hartree contribution = 178.11516597 Ry xc contribution = -197.37131077 Ry ewald contribution = -569.00842326 Ry smearing contrib. (-TS) = -0.00105426 Ry convergence has been achieved in 10 iterations Writing output data file Sc3In.save init_run : 3.12s CPU 3.26s WALL ( 1 calls) electrons : 98.48s CPU 100.89s WALL ( 1 calls) Called by init_run: wfcinit : 2.62s CPU 2.67s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 85.65s CPU 86.31s WALL ( 11 calls) sum_band : 10.95s CPU 11.82s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 1.82s CPU 2.74s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 345 calls) cegterg : 81.80s CPU 82.41s WALL ( 165 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.58s WALL ( 165 calls) addusdens : 1.10s CPU 1.85s WALL ( 11 calls) Called by *egterg: h_psi : 48.24s CPU 48.68s WALL ( 973 calls) s_psi : 5.50s CPU 5.41s WALL ( 973 calls) g_psi : 0.14s CPU 0.10s WALL ( 793 calls) cdiaghg : 20.79s CPU 20.94s WALL ( 943 calls) cegterg:over : 3.24s CPU 3.38s WALL ( 793 calls) cegterg:upda : 2.99s CPU 2.95s WALL ( 793 calls) cegterg:last : 1.33s CPU 1.32s WALL ( 193 calls) cdiaghg:chol : 1.34s CPU 1.29s WALL ( 943 calls) cdiaghg:inve : 1.01s CPU 0.97s WALL ( 943 calls) cdiaghg:para : 1.71s CPU 1.76s WALL ( 1886 calls) Called by h_psi: h_psi:vloc : 39.91s CPU 40.30s WALL ( 973 calls) h_psi:vnl : 8.20s CPU 8.24s WALL ( 973 calls) add_vuspsi : 4.43s CPU 4.47s WALL ( 973 calls) General routines calbec : 4.90s CPU 4.96s WALL ( 1138 calls) fft : 0.22s CPU 0.22s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 43.14s CPU 43.51s WALL ( 264224 calls) interpolate : 0.06s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 13.62s CPU 13.93s WALL ( 264647 calls) PWSCF : 1m45.44s CPU 1m49.24s WALL This run was terminated on: 19:51: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=