Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:46 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 35 22 7 822 427 72 Max 36 23 8 826 441 74 Sum 1261 823 253 29627 15593 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.4343 a.u. unit-cell volume = 424.2653 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 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)= 8.434335 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 29627 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 118, 34) NL pseudopotentials 0.09 Mb ( 59, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 824) G-vector shells 0.00 Mb ( 263) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 118, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 25.99510, renormalised to 26.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 9.2 secs total energy = -203.41885120 Ry Harris-Foulkes estimate = -204.33349000 Ry estimated scf accuracy < 1.06269907 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 6.3 total cpu time spent up to now is 15.3 secs total energy = -200.76921647 Ry Harris-Foulkes estimate = -208.92371161 Ry estimated scf accuracy < 51.25609477 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 3.9 total cpu time spent up to now is 20.1 secs total energy = -204.19050409 Ry Harris-Foulkes estimate = -204.21662157 Ry estimated scf accuracy < 0.18580975 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 22.7 secs total energy = -204.16628418 Ry Harris-Foulkes estimate = -204.19455169 Ry estimated scf accuracy < 0.11642226 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 1.4 total cpu time spent up to now is 25.4 secs total energy = -204.17767103 Ry Harris-Foulkes estimate = -204.17760918 Ry estimated scf accuracy < 0.00202899 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-06, avg # of iterations = 5.2 total cpu time spent up to now is 30.9 secs total energy = -204.18083710 Ry Harris-Foulkes estimate = -204.17936692 Ry estimated scf accuracy < 0.00177997 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 4.0 total cpu time spent up to now is 35.9 secs total energy = -204.17400111 Ry Harris-Foulkes estimate = -204.18287829 Ry estimated scf accuracy < 0.01636305 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 4.9 total cpu time spent up to now is 41.3 secs total energy = -204.18744218 Ry Harris-Foulkes estimate = -204.18397107 Ry estimated scf accuracy < 0.01607746 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 2.6 total cpu time spent up to now is 44.7 secs total energy = -204.19421753 Ry Harris-Foulkes estimate = -204.18771181 Ry estimated scf accuracy < 0.02557256 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 3.8 total cpu time spent up to now is 49.1 secs total energy = -204.19004246 Ry Harris-Foulkes estimate = -204.19483308 Ry estimated scf accuracy < 0.04760481 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 2.0 total cpu time spent up to now is 52.1 secs total energy = -204.17711858 Ry Harris-Foulkes estimate = -204.19022829 Ry estimated scf accuracy < 0.03463624 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 4.4 total cpu time spent up to now is 57.4 secs total energy = -204.17760770 Ry Harris-Foulkes estimate = -204.18003651 Ry estimated scf accuracy < 0.00330664 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 4.0 total cpu time spent up to now is 62.4 secs total energy = -204.18002987 Ry Harris-Foulkes estimate = -204.17951915 Ry estimated scf accuracy < 0.00277581 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 1.0 total cpu time spent up to now is 64.9 secs total energy = -204.17864419 Ry Harris-Foulkes estimate = -204.18007415 Ry estimated scf accuracy < 0.00473262 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 2.2 total cpu time spent up to now is 68.0 secs total energy = -204.17904564 Ry Harris-Foulkes estimate = -204.17896741 Ry estimated scf accuracy < 0.00080270 Ry iteration # 16 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 70.6 secs total energy = -204.17882332 Ry Harris-Foulkes estimate = -204.17905899 Ry estimated scf accuracy < 0.00131511 Ry iteration # 17 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 1.2 total cpu time spent up to now is 73.2 secs total energy = -204.17884450 Ry Harris-Foulkes estimate = -204.17888189 Ry estimated scf accuracy < 0.00017518 Ry iteration # 18 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-07, avg # of iterations = 3.4 total cpu time spent up to now is 76.7 secs total energy = -204.17887988 Ry Harris-Foulkes estimate = -204.17887634 Ry estimated scf accuracy < 0.00000611 Ry iteration # 19 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.8 total cpu time spent up to now is 81.3 secs total energy = -204.17886599 Ry Harris-Foulkes estimate = -204.17888810 Ry estimated scf accuracy < 0.00005490 Ry iteration # 20 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.2 total cpu time spent up to now is 85.4 secs total energy = -204.17887579 Ry Harris-Foulkes estimate = -204.17887749 Ry estimated scf accuracy < 0.00001218 Ry iteration # 21 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.4 total cpu time spent up to now is 88.8 secs total energy = -204.17887565 Ry Harris-Foulkes estimate = -204.17887792 Ry estimated scf accuracy < 0.00000492 Ry iteration # 22 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.2 total cpu time spent up to now is 91.8 secs total energy = -204.17887725 Ry Harris-Foulkes estimate = -204.17887639 Ry estimated scf accuracy < 0.00000131 Ry iteration # 23 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 3.6 total cpu time spent up to now is 96.0 secs total energy = -204.17887452 Ry Harris-Foulkes estimate = -204.17887819 Ry estimated scf accuracy < 0.00000566 Ry iteration # 24 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 4.0 total cpu time spent up to now is 101.1 secs total energy = -204.17888128 Ry Harris-Foulkes estimate = -204.17888737 Ry estimated scf accuracy < 0.00003850 Ry iteration # 25 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 104.7 secs total energy = -204.17887240 Ry Harris-Foulkes estimate = -204.17888183 Ry estimated scf accuracy < 0.00001896 Ry iteration # 26 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 3.6 total cpu time spent up to now is 109.1 secs total energy = -204.17887596 Ry Harris-Foulkes estimate = -204.17887597 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-11, avg # of iterations = 2.6 total cpu time spent up to now is 112.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -31.3377 -31.3377 -12.3940 -12.3940 -10.9709 -10.9709 -10.9709 -10.9709 0.0826 0.0826 8.1317 8.1317 8.3069 8.3069 8.3069 8.3069 8.8087 8.8087 8.8087 8.8087 10.7023 10.7023 10.8173 10.8173 10.8173 10.8173 11.9786 11.9786 12.3462 12.3462 12.3462 12.3462 12.8891 12.8891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1952 PWs) bands (ev): -31.3369 -31.3369 -12.3997 -12.3997 -10.9856 -10.9856 -10.9717 -10.9717 0.2903 0.2903 7.8060 7.8060 8.0589 8.0589 8.0863 8.1565 8.8768 8.9160 8.9160 8.9947 9.7530 9.7530 10.4787 10.4787 10.5508 10.5831 12.1413 12.1413 12.2728 12.2728 12.3359 12.3837 14.0291 14.0291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1961 PWs) bands (ev): -31.3350 -31.3350 -12.4126 -12.4126 -11.0174 -11.0174 -10.9734 -10.9734 0.8310 0.8310 6.6467 6.6467 7.7126 7.7126 7.8102 7.8604 8.9627 8.9627 8.9818 9.0985 9.1755 9.1755 10.1827 10.1827 10.1997 10.2575 12.2922 12.2922 12.7951 12.7951 12.8238 12.8542 15.4112 15.4112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1937 PWs) bands (ev): -31.3335 -31.3335 -12.4232 -12.4232 -11.0419 -11.0419 -10.9747 -10.9747 1.3965 1.3965 5.5844 5.5844 7.5072 7.5072 7.6435 7.6605 8.9084 8.9084 9.0043 9.0493 9.1170 9.1170 10.0898 10.1000 10.1000 10.1153 12.6537 12.6537 13.5725 13.5725 13.6095 13.6231 14.2012 14.2012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1952 PWs) bands (ev): -31.3369 -31.3369 -12.3997 -12.3997 -10.9856 -10.9856 -10.9717 -10.9717 0.2903 0.2903 7.8060 7.8060 8.0589 8.0589 8.0863 8.1565 8.8768 8.9160 8.9160 8.9947 9.7530 9.7530 10.4787 10.4787 10.5508 10.5831 12.1413 12.1413 12.2728 12.2728 12.3359 12.3837 14.0291 14.0291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1965 PWs) bands (ev): -31.3367 -31.3367 -12.4016 -12.4016 -10.9854 -10.9854 -10.9769 -10.9769 0.3487 0.3487 7.4373 7.4373 8.2140 8.2140 8.3417 8.3417 8.8602 8.8602 8.9426 8.9426 9.9641 9.9641 10.1615 10.1615 10.2501 10.2501 11.5244 11.5244 13.1419 13.1419 13.3075 13.3075 13.3406 13.3406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1960 PWs) bands (ev): -31.3351 -31.3351 -12.4125 -12.4115 -11.0103 -11.0090 -10.9802 -10.9802 0.7464 0.7477 6.7495 6.7712 7.8958 7.9010 8.1257 8.1540 8.9111 8.9436 8.9600 9.0424 9.3232 9.3281 9.9489 9.9525 10.0303 10.0367 11.7734 11.8301 13.1048 13.1340 13.2272 13.2397 14.5248 14.5367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1953 PWs) bands (ev): -31.3334 -31.3334 -12.4242 -12.4220 -11.0366 -11.0337 -10.9831 -10.9830 1.2725 1.2758 5.9450 5.9787 7.4325 7.4666 7.8202 7.8295 8.9112 8.9387 9.0234 9.0582 9.1604 9.1619 9.8690 9.8693 9.9687 9.9718 12.2540 12.3267 13.6755 13.6775 13.7156 13.7307 14.4353 14.4511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1962 PWs) bands (ev): -31.3329 -31.3329 -12.4279 -12.4252 -11.0447 -11.0409 -10.9841 -10.9837 1.4830 1.4877 5.6285 5.6645 7.3596 7.4126 7.6228 7.6271 8.9075 8.9522 9.0547 9.0839 9.1117 9.1486 9.8022 9.8281 10.0007 10.0188 12.8999 12.9848 13.5262 13.5379 13.6641 13.6645 14.3205 14.3348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1953 PWs) bands (ev): -31.3339 -31.3339 -12.4208 -12.4186 -11.0298 -11.0265 -10.9816 -10.9811 1.1233 1.1268 6.2008 6.2437 7.5243 7.5701 7.7144 7.7516 8.9009 8.9391 9.0522 9.1376 9.1589 9.2042 9.6976 9.7541 10.1233 10.1585 12.8184 12.8192 12.9170 12.9727 13.6952 13.7136 14.5450 14.6454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1957 PWs) bands (ev): -31.3357 -31.3357 -12.4083 -12.4073 -11.0033 -11.0017 -10.9762 -10.9760 0.5979 0.5993 7.1317 7.1595 7.7379 7.7723 8.1456 8.1829 8.8847 8.9084 9.0083 9.0992 9.4157 9.4174 9.7437 9.8167 10.4241 10.4527 12.1866 12.2017 12.8024 12.8173 13.0895 13.1796 13.5417 13.5479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1961 PWs) bands (ev): -31.3350 -31.3350 -12.4126 -12.4126 -11.0174 -11.0174 -10.9734 -10.9734 0.8310 0.8310 6.6467 6.6467 7.7126 7.7126 7.8102 7.8604 8.9627 8.9627 8.9818 9.0985 9.1755 9.1755 10.1827 10.1827 10.1997 10.2575 12.2922 12.2922 12.7951 12.7951 12.8238 12.8542 15.4112 15.4112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1960 PWs) bands (ev): -31.3351 -31.3351 -12.4125 -12.4115 -11.0103 -11.0090 -10.9802 -10.9802 0.7464 0.7477 6.7495 6.7712 7.8958 7.9010 8.1256 8.1540 8.9111 8.9436 8.9600 9.0424 9.3232 9.3281 9.9489 9.9525 10.0303 10.0367 11.7734 11.8301 13.1048 13.1340 13.2272 13.2397 14.5248 14.5367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1960 PWs) bands (ev): -31.3340 -31.3340 -12.4184 -12.4184 -11.0164 -11.0164 -10.9906 -10.9906 0.9157 0.9157 6.4309 6.4309 8.2149 8.2149 8.4053 8.4053 8.6824 8.6824 9.0364 9.0364 9.4099 9.4099 9.6582 9.6582 9.7804 9.7804 11.2098 11.2098 13.3419 13.3419 13.7442 13.7442 14.5009 14.5009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1944 PWs) bands (ev): -31.3325 -31.3325 -12.4280 -12.4259 -11.0338 -11.0308 -10.9972 -10.9968 1.2246 1.2270 6.2115 6.2421 7.7030 7.7190 8.1648 8.1770 8.7906 8.8880 9.0610 9.0785 9.2078 9.2153 9.5129 9.5634 9.7390 9.7473 11.4566 11.5109 13.5968 13.6049 14.0297 14.0358 14.6598 14.6736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1941 PWs) bands (ev): -31.3319 -31.3319 -12.4330 -12.4291 -11.0421 -11.0355 -11.0023 -11.0006 1.4589 1.4638 6.1372 6.2262 7.0521 7.1598 7.8430 7.8592 8.9087 8.9888 9.0971 9.1532 9.1862 9.1955 9.4177 9.4450 9.7814 9.8141 12.0017 12.0780 13.8892 13.9090 13.9311 13.9605 14.7267 14.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1953 PWs) bands (ev): -31.3325 -31.3325 -12.4298 -12.4258 -11.0393 -11.0323 -10.9968 -10.9948 1.4164 1.4224 6.0522 6.1414 7.1308 7.2514 7.6207 7.6322 8.9102 8.9881 9.1403 9.1594 9.2086 9.2882 9.3969 9.4826 9.8963 9.9406 13.0193 13.1154 13.3051 13.3108 13.6722 13.7515 14.2300 14.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1953 PWs) bands (ev): -31.3339 -31.3339 -12.4208 -12.4186 -11.0298 -11.0265 -10.9816 -10.9811 1.1233 1.1268 6.2008 6.2437 7.5243 7.5701 7.7144 7.7516 8.9009 8.9391 9.0522 9.1376 9.1589 9.2042 9.6976 9.7541 10.1233 10.1585 12.8184 12.8192 12.9170 12.9727 13.6951 13.7136 14.5450 14.6454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1937 PWs) bands (ev): -31.3335 -31.3335 -12.4232 -12.4232 -11.0419 -11.0419 -10.9747 -10.9747 1.3965 1.3965 5.5844 5.5844 7.5072 7.5072 7.6435 7.6605 8.9084 8.9084 9.0043 9.0493 9.1170 9.1170 10.0898 10.1000 10.1000 10.1153 12.6537 12.6537 13.5725 13.5725 13.6095 13.6231 14.2012 14.2012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 1953 PWs) bands (ev): -31.3334 -31.3334 -12.4242 -12.4220 -11.0366 -11.0337 -10.9831 -10.9830 1.2725 1.2758 5.9450 5.9787 7.4325 7.4666 7.8202 7.8295 8.9112 8.9387 9.0234 9.0582 9.1604 9.1619 9.8690 9.8693 9.9687 9.9718 12.2540 12.3267 13.6755 13.6775 13.7156 13.7307 14.4353 14.4511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1944 PWs) bands (ev): -31.3325 -31.3325 -12.4280 -12.4259 -11.0338 -11.0308 -10.9972 -10.9968 1.2246 1.2270 6.2115 6.2421 7.7030 7.7190 8.1648 8.1770 8.7906 8.8880 9.0610 9.0785 9.2078 9.2153 9.5129 9.5634 9.7390 9.7473 11.4566 11.5109 13.5968 13.6049 14.0297 14.0358 14.6598 14.6736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1968 PWs) bands (ev): -31.3317 -31.3317 -12.4318 -12.4318 -11.0399 -11.0399 -11.0018 -11.0018 1.2696 1.2696 6.2769 6.2769 8.1930 8.1930 8.3456 8.3456 8.4466 8.4466 9.0248 9.0248 9.2296 9.2296 9.5034 9.5034 9.7041 9.7041 11.1257 11.1257 13.3450 13.3450 13.5559 13.5559 14.5439 14.5439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1948 PWs) bands (ev): -31.3314 -31.3314 -12.4349 -12.4323 -11.0428 -11.0387 -11.0062 -11.0054 1.3651 1.3674 6.3512 6.3924 7.5384 7.5764 8.1592 8.1891 8.7783 8.8635 8.9437 8.9731 9.1977 9.2540 9.3758 9.4562 9.6625 9.6925 11.3398 11.3906 13.7021 13.7147 13.9133 13.9349 14.3498 14.3641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1941 PWs) bands (ev): -31.3319 -31.3319 -12.4330 -12.4291 -11.0421 -11.0355 -11.0023 -11.0006 1.4589 1.4638 6.1372 6.2262 7.0521 7.1598 7.8430 7.8592 8.9087 8.9888 9.0971 9.1532 9.1862 9.1955 9.4177 9.4450 9.7814 9.8141 12.0017 12.0780 13.8892 13.9090 13.9311 13.9605 14.7267 14.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1962 PWs) bands (ev): -31.3329 -31.3329 -12.4279 -12.4252 -11.0447 -11.0409 -10.9841 -10.9837 1.4830 1.4877 5.6285 5.6645 7.3596 7.4126 7.6228 7.6271 8.9075 8.9522 9.0547 9.0839 9.1117 9.1486 9.8022 9.8281 10.0007 10.0188 12.8999 12.9848 13.5262 13.5379 13.6641 13.6645 14.3205 14.3348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1960 PWs) bands (ev): -31.3351 -31.3351 -12.4125 -12.4115 -11.0103 -11.0090 -10.9802 -10.9802 0.7464 0.7477 6.7495 6.7712 7.8958 7.9010 8.1256 8.1540 8.9111 8.9436 8.9600 9.0424 9.3232 9.3281 9.9489 9.9525 10.0303 10.0367 11.7734 11.8301 13.1048 13.1340 13.2272 13.2397 14.5248 14.5367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1957 PWs) bands (ev): -31.3357 -31.3357 -12.4083 -12.4073 -11.0033 -11.0017 -10.9762 -10.9760 0.5979 0.5993 7.1317 7.1595 7.7379 7.7723 8.1456 8.1829 8.8847 8.9084 9.0083 9.0992 9.4157 9.4174 9.7437 9.8167 10.4241 10.4527 12.1866 12.2017 12.8024 12.8173 13.0895 13.1796 13.5417 13.5479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1949 PWs) bands (ev): -31.3335 -31.3335 -12.4226 -12.4202 -11.0272 -11.0235 -10.9897 -10.9888 1.1064 1.1097 6.2926 6.3355 7.6248 7.7665 7.7972 7.9612 8.8749 8.9517 9.0536 9.0905 9.2382 9.2900 9.5065 9.5697 9.9439 10.0038 11.9881 12.0595 13.5378 13.5599 13.8992 13.9139 14.2678 14.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1945 PWs) bands (ev): -31.3323 -31.3323 -12.4307 -12.4270 -11.0405 -11.0346 -10.9974 -10.9960 1.4318 1.4370 6.0221 6.0900 7.2080 7.2913 7.7048 7.7268 8.9125 8.9824 9.0659 9.1175 9.1781 9.2149 9.4720 9.5272 9.8686 9.8989 12.5390 12.6104 13.3196 13.3858 13.9332 13.9459 14.5314 14.5460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1953 PWs) bands (ev): -31.3334 -31.3334 -12.4242 -12.4220 -11.0366 -11.0337 -10.9831 -10.9830 1.2725 1.2758 5.9450 5.9787 7.4325 7.4666 7.8202 7.8295 8.9112 8.9387 9.0234 9.0582 9.1604 9.1619 9.8690 9.8693 9.9687 9.9718 12.2540 12.3267 13.6755 13.6775 13.7156 13.7307 14.4353 14.4511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1953 PWs) bands (ev): -31.3339 -31.3339 -12.4208 -12.4186 -11.0298 -11.0265 -10.9816 -10.9811 1.1233 1.1268 6.2008 6.2437 7.5243 7.5701 7.7144 7.7515 8.9009 8.9391 9.0522 9.1376 9.1589 9.2042 9.6976 9.7541 10.1233 10.1585 12.8184 12.8192 12.9170 12.9727 13.6952 13.7136 14.5450 14.6454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1949 PWs) bands (ev): -31.3335 -31.3335 -12.4226 -12.4202 -11.0272 -11.0235 -10.9897 -10.9888 1.1064 1.1097 6.2926 6.3355 7.6248 7.7665 7.7972 7.9612 8.8749 8.9517 9.0536 9.0905 9.2382 9.2900 9.5065 9.5697 9.9439 10.0038 11.9881 12.0595 13.5378 13.5599 13.8992 13.9139 14.2678 14.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1944 PWs) bands (ev): -31.3325 -31.3325 -12.4280 -12.4259 -11.0338 -11.0308 -10.9972 -10.9968 1.2246 1.2270 6.2115 6.2421 7.7030 7.7190 8.1648 8.1770 8.7906 8.8880 9.0610 9.0785 9.2078 9.2153 9.5129 9.5634 9.7390 9.7473 11.4566 11.5109 13.5968 13.6049 14.0297 14.0358 14.6598 14.6736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1956 PWs) bands (ev): -31.3317 -31.3317 -12.4337 -12.4304 -11.0396 -11.0344 -11.0063 -11.0055 1.3830 1.3862 6.3092 6.3613 7.4303 7.4841 7.8797 7.9331 8.8627 8.9108 9.0070 9.0515 9.1400 9.2229 9.3657 9.3910 9.7534 9.7904 11.7268 11.7929 13.5169 13.5285 13.8992 13.9462 14.4742 14.4791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1941 PWs) bands (ev): -31.3316 -31.3315 -12.4349 -12.4306 -11.0396 -11.0314 -11.0110 -11.0084 1.4746 1.4791 6.3757 6.5175 6.9438 7.1099 7.7072 7.7135 8.8867 8.9543 9.0606 9.1305 9.1432 9.2351 9.2824 9.3251 9.7972 9.8349 12.3599 12.4147 13.2431 13.3158 13.8124 13.8302 14.4200 14.4468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1945 PWs) bands (ev): -31.3323 -31.3323 -12.4307 -12.4270 -11.0405 -11.0346 -10.9974 -10.9960 1.4318 1.4370 6.0221 6.0900 7.2080 7.2913 7.7048 7.7268 8.9125 8.9824 9.0659 9.1175 9.1781 9.2149 9.4720 9.5272 9.8686 9.8989 12.5390 12.6104 13.3196 13.3858 13.9332 13.9459 14.5314 14.5460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1962 PWs) bands (ev): -31.3329 -31.3329 -12.4279 -12.4252 -11.0447 -11.0409 -10.9841 -10.9837 1.4830 1.4877 5.6285 5.6645 7.3596 7.4126 7.6228 7.6271 8.9075 8.9522 9.0547 9.0839 9.1117 9.1486 9.8022 9.8281 10.0007 10.0188 12.8999 12.9848 13.5262 13.5379 13.6641 13.6645 14.3205 14.3348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1945 PWs) bands (ev): -31.3323 -31.3323 -12.4307 -12.4270 -11.0405 -11.0346 -10.9974 -10.9960 1.4318 1.4370 6.0221 6.0900 7.2080 7.2913 7.7048 7.7268 8.9125 8.9824 9.0660 9.1175 9.1781 9.2149 9.4720 9.5272 9.8686 9.8989 12.5390 12.6104 13.3196 13.3858 13.9332 13.9459 14.5314 14.5460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1956 PWs) bands (ev): -31.3317 -31.3317 -12.4337 -12.4304 -11.0396 -11.0344 -11.0063 -11.0055 1.3830 1.3862 6.3092 6.3613 7.4303 7.4841 7.8797 7.9331 8.8627 8.9108 9.0070 9.0515 9.1400 9.2229 9.3657 9.3910 9.7534 9.7904 11.7268 11.7929 13.5169 13.5285 13.8992 13.9462 14.4742 14.4791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1948 PWs) bands (ev): -31.3314 -31.3314 -12.4349 -12.4323 -11.0428 -11.0387 -11.0062 -11.0054 1.3651 1.3674 6.3512 6.3924 7.5384 7.5764 8.1592 8.1891 8.7783 8.8635 8.9437 8.9731 9.1977 9.2540 9.3758 9.4562 9.6625 9.6925 11.3398 11.3906 13.7021 13.7147 13.9133 13.9349 14.3498 14.3641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1941 PWs) bands (ev): -31.3319 -31.3319 -12.4330 -12.4291 -11.0421 -11.0355 -11.0023 -11.0006 1.4589 1.4638 6.1372 6.2262 7.0521 7.1598 7.8430 7.8592 8.9087 8.9888 9.0971 9.1532 9.1862 9.1955 9.4177 9.4450 9.7813 9.8141 12.0017 12.0780 13.8892 13.9090 13.9311 13.9605 14.7267 14.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1945 PWs) bands (ev): -31.3323 -31.3323 -12.4307 -12.4270 -11.0405 -11.0346 -10.9974 -10.9960 1.4318 1.4370 6.0221 6.0900 7.2080 7.2913 7.7048 7.7268 8.9125 8.9824 9.0660 9.1175 9.1781 9.2149 9.4720 9.5272 9.8686 9.8989 12.5390 12.6104 13.3196 13.3858 13.9332 13.9459 14.5314 14.5460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1953 PWs) bands (ev): -31.3325 -31.3325 -12.4298 -12.4258 -11.0393 -11.0323 -10.9968 -10.9948 1.4164 1.4224 6.0522 6.1414 7.1308 7.2514 7.6207 7.6322 8.9102 8.9881 9.1403 9.1594 9.2086 9.2882 9.3969 9.4826 9.8963 9.9406 13.0193 13.1154 13.3051 13.3108 13.6722 13.7515 14.2300 14.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1941 PWs) bands (ev): -31.3316 -31.3315 -12.4349 -12.4306 -11.0396 -11.0314 -11.0110 -11.0084 1.4746 1.4791 6.3757 6.5175 6.9438 7.1099 7.7072 7.7135 8.8867 8.9543 9.0606 9.1305 9.1432 9.2351 9.2824 9.3251 9.7972 9.8349 12.3599 12.4147 13.2431 13.3158 13.8124 13.8302 14.4200 14.4468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9640 ev ! total energy = -204.17887597 Ry Harris-Foulkes estimate = -204.17887597 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.30095221 Ry hartree contribution = 47.41469755 Ry xc contribution = -72.17152403 Ry ewald contribution = -126.12109727 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 27 iterations Writing output data file YNiSb.save init_run : 3.27s CPU 1.74s WALL ( 1 calls) electrons : 202.06s CPU 106.56s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 1.27s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 166.00s CPU 87.58s WALL ( 27 calls) sum_band : 30.50s CPU 16.10s WALL ( 27 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 28 calls) v_h : 0.01s CPU 0.01s WALL ( 28 calls) v_xc : 0.16s CPU 0.09s WALL ( 28 calls) newd : 5.23s CPU 2.67s WALL ( 28 calls) mix_rho : 0.16s CPU 0.09s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.23s WALL ( 2420 calls) cegterg : 161.72s CPU 85.35s WALL ( 1188 calls) Called by sum_band: sum_band:bec : 11.99s CPU 6.11s WALL ( 1188 calls) addusdens : 1.90s CPU 0.98s WALL ( 27 calls) Called by *egterg: h_psi : 93.20s CPU 50.47s WALL ( 4891 calls) s_psi : 5.28s CPU 2.83s WALL ( 4891 calls) g_psi : 0.08s CPU 0.06s WALL ( 3659 calls) cdiaghg : 54.80s CPU 27.81s WALL ( 4847 calls) cegterg:over : 3.68s CPU 1.85s WALL ( 3659 calls) cegterg:upda : 2.52s CPU 1.29s WALL ( 3659 calls) cegterg:last : 1.05s CPU 0.55s WALL ( 1251 calls) cdiaghg:chol : 2.71s CPU 1.41s WALL ( 4847 calls) cdiaghg:inve : 1.34s CPU 0.63s WALL ( 4847 calls) cdiaghg:para : 2.95s CPU 1.54s WALL ( 9694 calls) Called by h_psi: h_psi:vloc : 81.15s CPU 44.18s WALL ( 4891 calls) h_psi:vnl : 11.92s CPU 6.24s WALL ( 4891 calls) add_vuspsi : 7.55s CPU 3.94s WALL ( 4891 calls) General routines calbec : 5.70s CPU 3.00s WALL ( 6079 calls) fft : 0.56s CPU 0.28s WALL ( 852 calls) ffts : 0.07s CPU 0.04s WALL ( 220 calls) fftw : 90.72s CPU 49.36s WALL ( 555972 calls) interpolate : 0.20s CPU 0.10s WALL ( 220 calls) Parallel routines fft_scatter : 39.52s CPU 21.30s WALL ( 557044 calls) PWSCF : 3m29.23s CPU 1m55.00s WALL This run was terminated on: 4:26:41 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=