Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:35:18 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 30 19 5 2085 1053 164 Max 32 20 7 2095 1074 176 Sum 1111 703 211 75157 38247 6099 bravais-lattice index = 14 lattice parameter (alat) = 7.8015 a.u. unit-cell volume = 1043.7837 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 263.0000 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)= 7.801545 celldm(2)= 1.000000 celldm(3)= 2.538271 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 2.538271 ) 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 0.393969 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Ge 4.00 72.64000 Ge( 1.00) Ni 10.00 58.69340 Ni( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -1.2691357 ) 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 ) ( 1.2691357 ) 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 ) ( -1.2691357 ) 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 ) ( -1.2691357 ) 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 ) ( 1.2691357 ) 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 ) ( 1.2691357 ) 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 ) ( 1.2691357 ) 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 ) ( -1.2691357 ) 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 ) ( 1.2691357 ) 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 ) ( 1.2691357 ) 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 ) ( -1.2691357 ) 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 ) ( -1.2691357 ) 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 0.1313230), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1313230), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1313230), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1313230), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1313230), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1313230), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1313230), 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: 75157 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 38247 G-vectors FFT dimensions: ( 36, 36, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 282, 82) NL pseudopotentials 0.50 Mb ( 141, 232) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2086) G-vector shells 0.01 Mb ( 923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 282, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.58 Mb ( 232, 2, 82) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 67.98240, renormalised to 68.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 47.2 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 7.4 secs total energy = -564.04682623 Ry Harris-Foulkes estimate = -566.91516521 Ry estimated scf accuracy < 3.37431966 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 8.1 total cpu time spent up to now is 13.1 secs total energy = -552.66859674 Ry Harris-Foulkes estimate = -580.49105269 Ry estimated scf accuracy < 186.66761210 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 4.7 total cpu time spent up to now is 18.1 secs total energy = -566.52290091 Ry Harris-Foulkes estimate = -566.61230761 Ry estimated scf accuracy < 0.53997746 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 1.2 total cpu time spent up to now is 20.5 secs total energy = -566.47767886 Ry Harris-Foulkes estimate = -566.54010683 Ry estimated scf accuracy < 0.43371163 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 22.7 secs total energy = -566.46781185 Ry Harris-Foulkes estimate = -566.48936302 Ry estimated scf accuracy < 0.13667925 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 3.4 total cpu time spent up to now is 25.5 secs total energy = -566.46193239 Ry Harris-Foulkes estimate = -566.47291716 Ry estimated scf accuracy < 0.05027313 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 3.8 total cpu time spent up to now is 28.5 secs total energy = -566.46768265 Ry Harris-Foulkes estimate = -566.46875923 Ry estimated scf accuracy < 0.00199205 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 5.3 total cpu time spent up to now is 33.7 secs total energy = -566.46892660 Ry Harris-Foulkes estimate = -566.46902209 Ry estimated scf accuracy < 0.00046458 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-07, avg # of iterations = 1.1 total cpu time spent up to now is 36.0 secs total energy = -566.46894250 Ry Harris-Foulkes estimate = -566.46895219 Ry estimated scf accuracy < 0.00005270 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-08, avg # of iterations = 3.0 total cpu time spent up to now is 38.7 secs total energy = -566.46894756 Ry Harris-Foulkes estimate = -566.46894814 Ry estimated scf accuracy < 0.00000507 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-09, avg # of iterations = 3.6 total cpu time spent up to now is 42.0 secs total energy = -566.46894850 Ry Harris-Foulkes estimate = -566.46894872 Ry estimated scf accuracy < 0.00000085 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.6 total cpu time spent up to now is 44.8 secs total energy = -566.46894864 Ry Harris-Foulkes estimate = -566.46894867 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 47.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4721 PWs) bands (ev): -25.8717 -25.8717 -25.8712 -25.8712 -8.6778 -8.6778 -8.6633 -8.6633 -7.5843 -7.5843 -7.5460 -7.5460 -7.4944 -7.4944 -7.4935 -7.4935 -0.9493 -0.9493 -0.5849 -0.5849 5.2131 5.2131 5.7068 5.7068 5.7242 5.7242 5.7583 5.7583 5.7743 5.7743 6.9190 6.9190 7.0126 7.0126 7.0309 7.0309 7.0677 7.0677 7.1225 7.1225 7.1342 7.1342 7.4826 7.4826 7.8240 7.8240 7.8956 7.8956 7.9082 7.9082 7.9506 7.9506 8.0058 8.0058 8.4825 8.4825 8.4986 8.4986 8.5177 8.5177 8.5205 8.5205 8.5283 8.5283 9.5102 9.5102 11.6471 11.6471 11.9716 11.9716 12.0105 12.0105 12.1618 12.1618 12.1638 12.1638 12.2206 12.2206 12.4778 12.4778 12.7619 12.7619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 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 0.1313 ( 4733 PWs) bands (ev): -25.8716 -25.8716 -25.8713 -25.8713 -8.6741 -8.6741 -8.6669 -8.6669 -7.5750 -7.5750 -7.5558 -7.5558 -7.4942 -7.4942 -7.4937 -7.4937 -0.8635 -0.8635 -0.6818 -0.6818 5.5011 5.5011 5.7196 5.7196 5.7380 5.7380 5.7454 5.7454 5.7609 5.7609 6.2151 6.2151 7.0397 7.0397 7.0581 7.0581 7.1088 7.1088 7.1255 7.1255 7.4229 7.4229 7.5119 7.5119 7.8391 7.8391 7.8781 7.8781 7.9184 7.9184 7.9397 7.9397 8.0226 8.0226 8.2122 8.2122 8.4947 8.4947 8.5061 8.5061 8.5176 8.5176 8.5203 8.5203 10.2788 10.2788 11.5041 11.5041 11.8130 11.8130 11.9506 11.9506 11.9811 11.9811 12.0299 12.0299 12.0443 12.0443 12.2581 12.2581 12.9267 12.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4770 PWs) bands (ev): -25.8676 -25.8676 -25.8672 -25.8672 -8.6934 -8.6934 -8.6824 -8.6824 -7.5896 -7.5896 -7.5618 -7.5618 -7.5296 -7.5296 -7.5264 -7.5264 -0.6604 -0.6604 -0.3677 -0.3677 5.3314 5.3314 5.4107 5.4107 5.4641 5.4641 5.8781 5.8781 5.9349 5.9349 6.4954 6.4954 7.0883 7.0883 7.1117 7.1117 7.1615 7.1615 7.1953 7.1953 7.4693 7.4693 7.5128 7.5128 7.6863 7.6863 7.7552 7.7552 7.8153 7.8153 7.8280 7.8280 8.0748 8.0748 8.4591 8.4591 8.5185 8.5185 8.5325 8.5325 8.5701 8.5701 8.7103 8.7103 9.7463 9.7463 10.1228 10.1228 10.3764 10.3764 10.9427 10.9427 11.0171 11.0171 11.3717 11.3717 12.1807 12.1807 12.6287 12.6287 12.8389 12.8390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1313 ( 4787 PWs) bands (ev): -25.8675 -25.8675 -25.8673 -25.8673 -8.6906 -8.6906 -8.6851 -8.6851 -7.5825 -7.5825 -7.5685 -7.5685 -7.5292 -7.5292 -7.5277 -7.5277 -0.5906 -0.5906 -0.4445 -0.4445 5.3349 5.3349 5.3518 5.3518 5.7354 5.7354 5.8927 5.8927 5.9199 5.9199 6.2230 6.2230 7.0904 7.0904 7.1041 7.1041 7.1685 7.1685 7.1846 7.1846 7.5111 7.5111 7.5334 7.5334 7.7096 7.7096 7.7547 7.7547 7.8213 7.8213 7.8301 7.8301 8.0789 8.0789 8.2445 8.2445 8.5215 8.5215 8.5305 8.5305 8.5844 8.5844 8.6218 8.6218 10.1681 10.1681 10.2889 10.2889 10.4509 10.4509 10.9608 10.9608 10.9988 10.9988 11.4488 11.4488 11.7871 11.7871 12.1005 12.1005 12.8694 12.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4812 PWs) bands (ev): -25.8594 -25.8594 -25.8591 -25.8591 -8.7289 -8.7289 -8.7241 -8.7241 -7.6410 -7.6410 -7.6373 -7.6373 -7.5526 -7.5526 -7.5392 -7.5392 0.0708 0.0708 0.1829 0.1829 4.3818 4.3818 4.5765 4.5765 5.9408 5.9408 6.2901 6.2901 6.3073 6.3073 6.3678 6.3678 6.9690 6.9690 7.1729 7.1729 7.2090 7.2090 7.2653 7.2653 7.3395 7.3395 7.5228 7.5228 7.5743 7.5743 7.6673 7.6673 7.7334 7.7334 7.8860 7.8860 8.0732 8.0732 8.4304 8.4304 8.5228 8.5228 8.5287 8.5287 8.7079 8.7079 8.8608 8.8608 8.8952 8.8952 9.3076 9.3076 9.5475 9.5475 9.7870 9.7870 10.3125 10.3125 10.5583 10.5583 11.4463 11.4463 11.7538 11.7538 12.7583 12.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 k = 0.0000 0.3849 0.1313 ( 4805 PWs) bands (ev): -25.8594 -25.8594 -25.8592 -25.8592 -8.7277 -8.7277 -8.7253 -8.7253 -7.6401 -7.6401 -7.6382 -7.6382 -7.5493 -7.5493 -7.5426 -7.5426 0.0984 0.0984 0.1544 0.1544 4.4259 4.4259 4.5225 4.5225 6.0290 6.0290 6.2019 6.2019 6.3217 6.3217 6.3520 6.3520 7.0215 7.0215 7.1170 7.1170 7.2274 7.2274 7.2503 7.2503 7.3942 7.3942 7.4986 7.4986 7.5763 7.5763 7.6323 7.6323 7.7852 7.7852 7.8661 7.8661 8.1145 8.1145 8.2993 8.2993 8.5242 8.5242 8.5270 8.5270 8.7382 8.7382 8.8044 8.8044 8.9858 8.9858 9.1496 9.1496 9.6034 9.6034 9.7228 9.7228 10.6084 10.6084 10.7611 10.7611 11.2708 11.2708 11.6820 11.6820 12.8282 12.8282 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 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 ( 4806 PWs) bands (ev): -25.8553 -25.8553 -25.8551 -25.8551 -8.7484 -8.7484 -8.7472 -8.7472 -7.6770 -7.6770 -7.6761 -7.6761 -7.5488 -7.5488 -7.5419 -7.5419 0.5662 0.5662 0.5972 0.5972 3.7508 3.7508 4.0047 4.0047 6.2253 6.2253 6.5948 6.5948 6.6061 6.6061 6.6548 6.6548 6.6791 6.6791 6.7037 6.7037 7.1618 7.1618 7.3060 7.3060 7.3422 7.3422 7.4277 7.4277 7.4457 7.4457 7.5947 7.5947 7.8028 7.8028 8.0165 8.0165 8.0287 8.0287 8.4215 8.4215 8.4394 8.4394 8.4535 8.4535 8.4708 8.4708 8.5635 8.5635 8.9679 8.9679 9.2365 9.2365 9.4814 9.4814 9.6929 9.6929 10.0077 10.0077 10.6331 10.6331 10.7818 10.7818 11.3196 11.3196 12.7820 12.7820 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 0.0145 0.0145 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 0.1313 ( 4818 PWs) bands (ev): -25.8553 -25.8553 -25.8552 -25.8552 -8.7481 -8.7481 -8.7475 -8.7475 -7.6769 -7.6769 -7.6764 -7.6764 -7.5470 -7.5470 -7.5435 -7.5435 0.5729 0.5729 0.5885 0.5885 3.8193 3.8193 3.9469 3.9469 6.2651 6.2651 6.4270 6.4270 6.6402 6.6402 6.6598 6.6598 6.6726 6.6726 6.6878 6.6878 7.2726 7.2726 7.3239 7.3239 7.3472 7.3472 7.4282 7.4282 7.4447 7.4447 7.5206 7.5206 7.8382 7.8382 7.9201 7.9201 8.1570 8.1570 8.3107 8.3107 8.4529 8.4529 8.4548 8.4548 8.5109 8.5109 8.5482 8.5482 9.0308 9.0308 9.1642 9.1642 9.6562 9.6562 9.7227 9.7227 9.9905 9.9905 10.2657 10.2657 11.1684 11.1684 11.3515 11.3515 12.8888 12.8888 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 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 ( 4818 PWs) bands (ev): -25.8615 -25.8615 -25.8611 -25.8611 -8.7189 -8.7189 -8.7126 -8.7126 -7.6173 -7.6173 -7.6118 -7.6118 -7.5598 -7.5598 -7.5445 -7.5445 -0.1459 -0.1459 0.0219 0.0219 4.7421 4.7421 4.9452 4.9452 5.8026 5.8026 6.0097 6.0097 6.2053 6.2053 6.3202 6.3202 7.0779 7.0779 7.1002 7.1002 7.1294 7.1294 7.2393 7.2393 7.4142 7.4142 7.5236 7.5236 7.6434 7.6434 7.7266 7.7266 7.8337 7.8337 7.8726 7.8726 8.1058 8.1058 8.4274 8.4274 8.4528 8.4528 8.5190 8.5190 8.7291 8.7291 9.0379 9.0379 9.2253 9.2253 9.3572 9.3572 9.3775 9.3775 9.4278 9.4278 10.2337 10.2337 10.9883 10.9883 11.9640 11.9640 12.6639 12.6639 12.8179 12.8179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.9683 0.9683 0.4309 0.4309 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 0.1313 ( 4784 PWs) bands (ev): -25.8614 -25.8614 -25.8612 -25.8612 -8.7173 -8.7173 -8.7142 -8.7142 -7.6158 -7.6158 -7.6130 -7.6130 -7.5562 -7.5562 -7.5485 -7.5485 -0.1049 -0.1049 -0.0210 -0.0210 4.7808 4.7808 4.8784 4.8784 5.9049 5.9049 6.0020 6.0020 6.2071 6.2071 6.2675 6.2675 7.0840 7.0840 7.1097 7.1097 7.1508 7.1508 7.2287 7.2287 7.4211 7.4211 7.5039 7.5039 7.6643 7.6643 7.7259 7.7259 7.8251 7.8251 7.8562 7.8562 8.1642 8.1642 8.3695 8.3695 8.4382 8.4382 8.4593 8.4593 8.7513 8.7513 8.8542 8.8542 9.2448 9.2448 9.3227 9.3227 9.3800 9.3800 9.4348 9.4348 10.7708 10.7708 11.1844 11.1844 11.7549 11.7549 11.8455 11.8455 13.2043 13.2043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9623 0.9623 0.3122 0.3122 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 ( 4804 PWs) bands (ev): -25.8553 -25.8553 -25.8551 -25.8551 -8.7463 -8.7463 -8.7442 -8.7442 -7.6666 -7.6666 -7.6649 -7.6649 -7.5647 -7.5647 -7.5557 -7.5557 0.5397 0.5397 0.5446 0.5446 4.1316 4.1316 4.3589 4.3589 5.8794 5.8794 5.9568 5.9568 6.3349 6.3349 6.4994 6.4994 6.9322 6.9322 7.0760 7.0760 7.1146 7.1146 7.1978 7.1978 7.2661 7.2661 7.4228 7.4228 7.4823 7.4823 7.7031 7.7031 7.9345 7.9345 8.0526 8.0526 8.1079 8.1079 8.2758 8.2758 8.3062 8.3062 8.4054 8.4054 8.5470 8.5470 8.6311 8.6311 8.7032 8.7032 8.7318 8.7318 9.3123 9.3123 9.8998 9.8998 10.1443 10.1443 10.6769 10.6769 11.4921 11.4921 11.6372 11.6372 12.7153 12.7153 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 0.9997 0.9997 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 0.1313 ( 4808 PWs) bands (ev): -25.8553 -25.8553 -25.8552 -25.8552 -8.7458 -8.7458 -8.7447 -8.7447 -7.6664 -7.6664 -7.6653 -7.6653 -7.5623 -7.5623 -7.5578 -7.5578 0.5401 0.5401 0.5438 0.5438 4.1861 4.1861 4.2996 4.2996 5.8980 5.8980 5.9384 5.9384 6.3800 6.3800 6.4635 6.4635 6.9565 6.9565 7.0212 7.0212 7.1428 7.1428 7.1761 7.1761 7.3012 7.3012 7.3825 7.3825 7.5294 7.5294 7.6390 7.6390 7.9516 7.9516 7.9977 7.9977 8.1934 8.1934 8.2701 8.2701 8.3046 8.3046 8.3450 8.3450 8.5793 8.5793 8.6177 8.6177 8.7088 8.7088 8.7270 8.7270 9.4381 9.4381 9.7049 9.7049 10.3602 10.3602 10.7198 10.7198 11.3555 11.3555 11.6207 11.6207 12.7972 12.7972 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 0.2633 0.2633 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 ( 4836 PWs) bands (ev): -25.8532 -25.8532 -25.8532 -25.8532 -8.7535 -8.7535 -8.7527 -8.7527 -7.6750 -7.6750 -7.6729 -7.6729 -7.5749 -7.5749 -7.5743 -7.5743 0.7383 0.7383 0.7917 0.7917 4.7605 4.7605 4.7836 4.7836 4.8704 4.8704 4.9047 4.9047 6.3580 6.3580 6.4945 6.4945 7.0887 7.0887 7.0987 7.0987 7.1689 7.1689 7.1902 7.1902 7.4006 7.4006 7.4687 7.4687 7.5619 7.5619 7.7117 7.7117 7.7330 7.7330 7.7872 7.7872 8.1742 8.1742 8.1925 8.1925 8.3221 8.3221 8.3358 8.3358 8.3665 8.3665 8.3849 8.3849 8.4884 8.4884 8.5714 8.5714 9.8716 9.8716 10.2323 10.2323 10.2876 10.2876 10.4673 10.4673 11.6340 11.6340 11.6479 11.6479 11.9531 11.9531 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 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 0.1313 ( 4797 PWs) bands (ev): -25.8532 -25.8532 -25.8532 -25.8532 -8.7535 -8.7535 -8.7527 -8.7527 -7.6750 -7.6750 -7.6731 -7.6731 -7.5746 -7.5746 -7.5743 -7.5743 0.7514 0.7514 0.7785 0.7785 4.6851 4.6851 4.7173 4.7173 4.9580 4.9580 4.9826 4.9826 6.3893 6.3893 6.4585 6.4585 7.0928 7.0928 7.0997 7.0997 7.1759 7.1759 7.1927 7.1928 7.3934 7.3934 7.4428 7.4428 7.5691 7.5691 7.6783 7.6783 7.7160 7.7160 7.7556 7.7556 8.2100 8.2100 8.2310 8.2310 8.3091 8.3091 8.3118 8.3118 8.3618 8.3618 8.3769 8.3769 8.5092 8.5092 8.5548 8.5548 9.9640 9.9640 10.2352 10.2352 10.4684 10.4684 10.5160 10.5160 11.2824 11.2824 11.3038 11.3038 12.4513 12.4513 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 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 9.4241 ev ! total energy = -566.46894866 Ry Harris-Foulkes estimate = -566.46894866 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.58758607 Ry hartree contribution = 160.17211646 Ry xc contribution = -217.34983009 Ry ewald contribution = -320.70311631 Ry smearing contrib. (-TS) = -0.00053265 Ry convergence has been achieved in 13 iterations Writing output data file SrNi2Ge.save init_run : 1.43s CPU 1.61s WALL ( 1 calls) electrons : 42.77s CPU 43.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.15s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.41s CPU 35.91s WALL ( 13 calls) sum_band : 5.88s CPU 5.95s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.42s CPU 1.45s WALL ( 14 calls) mix_rho : 0.05s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 378 calls) cegterg : 33.82s CPU 34.25s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.30s WALL ( 182 calls) addusdens : 0.81s CPU 0.81s WALL ( 13 calls) Called by *egterg: h_psi : 19.78s CPU 20.06s WALL ( 827 calls) s_psi : 2.23s CPU 2.29s WALL ( 827 calls) g_psi : 0.04s CPU 0.04s WALL ( 631 calls) cdiaghg : 9.06s CPU 9.16s WALL ( 813 calls) cegterg:over : 1.37s CPU 1.30s WALL ( 631 calls) cegterg:upda : 1.03s CPU 1.03s WALL ( 631 calls) cegterg:last : 0.41s CPU 0.46s WALL ( 201 calls) cdiaghg:chol : 0.55s CPU 0.55s WALL ( 813 calls) cdiaghg:inve : 0.39s CPU 0.38s WALL ( 813 calls) cdiaghg:para : 0.72s CPU 0.68s WALL ( 1626 calls) Called by h_psi: h_psi:vloc : 15.69s CPU 15.92s WALL ( 827 calls) h_psi:vnl : 4.04s CPU 4.08s WALL ( 827 calls) add_vuspsi : 2.17s CPU 2.25s WALL ( 827 calls) General routines calbec : 2.52s CPU 2.48s WALL ( 1009 calls) fft : 0.15s CPU 0.14s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 17.23s CPU 17.53s WALL ( 194576 calls) interpolate : 0.06s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 6.34s CPU 6.23s WALL ( 195102 calls) PWSCF : 47.31s CPU 49.05s WALL This run was terminated on: 18:36: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=