Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:42 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 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 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 29 23 7 1514 1129 173 Max 32 24 8 1519 1146 177 Sum 1057 859 253 54617 40973 6289 bravais-lattice index = 14 lattice parameter (alat) = 7.9569 a.u. unit-cell volume = 859.8964 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 7.956880 celldm(2)= 1.000000 celldm(3)= 1.971002 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.971002 ) 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 0.507356 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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 ) ( 0.9855009 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1691187), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1691187), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1691187), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1691187), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1691187), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1691187), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1691187), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1691187), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 54617 G-vectors FFT dimensions: ( 40, 40, 80) Smooth grid: 40973 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 298, 70) NL pseudopotentials 0.54 Mb ( 149, 236) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1519) G-vector shells 0.01 Mb ( 774) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 298, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.50 Mb ( 236, 2, 70) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 57.99350, renormalised to 58.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 40.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 6.0 secs total energy = -459.76867587 Ry Harris-Foulkes estimate = -462.37529136 Ry estimated scf accuracy < 3.03004749 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-03, avg # of iterations = 6.4 total cpu time spent up to now is 10.9 secs total energy = -452.41887475 Ry Harris-Foulkes estimate = -473.88221780 Ry estimated scf accuracy < 129.17427134 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-03, avg # of iterations = 4.9 total cpu time spent up to now is 15.2 secs total energy = -461.97607896 Ry Harris-Foulkes estimate = -462.05711164 Ry estimated scf accuracy < 0.43824506 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.4 secs total energy = -461.92967281 Ry Harris-Foulkes estimate = -462.00052049 Ry estimated scf accuracy < 0.23941704 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 4.2 total cpu time spent up to now is 20.3 secs total energy = -461.97839109 Ry Harris-Foulkes estimate = -461.98565196 Ry estimated scf accuracy < 0.03312022 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22.8 secs total energy = -461.97702773 Ry Harris-Foulkes estimate = -461.98174762 Ry estimated scf accuracy < 0.01138011 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 5.4 total cpu time spent up to now is 26.5 secs total energy = -461.98056361 Ry Harris-Foulkes estimate = -461.98142102 Ry estimated scf accuracy < 0.00246545 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.25E-06, avg # of iterations = 4.1 total cpu time spent up to now is 29.3 secs total energy = -461.98088424 Ry Harris-Foulkes estimate = -461.98091370 Ry estimated scf accuracy < 0.00012205 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 5.1 total cpu time spent up to now is 33.4 secs total energy = -461.98095912 Ry Harris-Foulkes estimate = -461.98096181 Ry estimated scf accuracy < 0.00000925 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 35.7 secs total energy = -461.98096023 Ry Harris-Foulkes estimate = -461.98096028 Ry estimated scf accuracy < 0.00000047 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-10, avg # of iterations = 4.4 total cpu time spent up to now is 39.8 secs total energy = -461.98096050 Ry Harris-Foulkes estimate = -461.98096051 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.9 total cpu time spent up to now is 43.5 secs total energy = -461.98096048 Ry Harris-Foulkes estimate = -461.98096055 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.3 total cpu time spent up to now is 46.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5117 PWs) bands (ev): -0.4222 -0.4222 0.4394 0.4394 5.1231 5.1231 7.2324 7.2324 7.3255 7.3255 7.3632 7.3632 7.5205 7.5205 8.1225 8.1225 8.2545 8.2545 8.6126 8.6126 8.6158 8.6158 8.6713 8.6713 8.7078 8.7078 8.8183 8.8183 8.9922 8.9922 9.0471 9.0471 9.6037 9.6037 9.7068 9.7068 9.8593 9.8593 10.0516 10.0516 10.0621 10.0621 10.4739 10.4739 10.5191 10.5191 10.6115 10.6115 11.5015 11.5015 11.5047 11.5047 11.6864 11.6864 11.7019 11.7019 12.1210 12.1210 12.5842 12.5842 12.5954 12.5954 12.6866 12.6866 13.2880 13.2880 13.4243 13.4243 13.4329 13.4329 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 0.6798 0.6798 0.6276 0.6276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1691 ( 5081 PWs) bands (ev): -0.2446 -0.2446 0.1770 0.1770 5.7527 5.7527 7.0858 7.0858 7.2635 7.2635 7.3908 7.3908 7.3970 7.3970 7.4754 7.4754 8.4192 8.4192 8.6001 8.6001 8.6063 8.6063 8.6239 8.6239 8.6251 8.6251 8.7381 8.7381 9.2557 9.2557 9.2627 9.2627 9.5212 9.5212 9.5976 9.5976 9.8825 9.8825 10.0945 10.0945 10.1090 10.1090 10.2316 10.2316 10.3158 10.3158 10.3559 10.3559 11.5791 11.5791 11.6094 11.6094 11.6657 11.6657 11.6926 11.6926 12.4823 12.4823 12.7683 12.7683 12.7986 12.7986 12.9372 12.9372 13.2508 13.2508 13.3588 13.3588 13.4949 13.4949 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 0.0071 0.0071 0.0008 0.0008 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 0.1650-0.0000 ( 5123 PWs) bands (ev): -0.2190 -0.2190 0.5701 0.5701 5.3589 5.3589 6.7855 6.7855 7.0549 7.0549 7.3391 7.3391 7.4880 7.4880 8.0101 8.0101 8.2262 8.2262 8.6820 8.6820 8.7167 8.7167 8.7493 8.7493 8.8368 8.8368 8.8982 8.8982 9.0368 9.0368 9.0976 9.0976 9.5992 9.5992 9.7017 9.7017 9.9768 9.9768 10.0088 10.0088 10.1288 10.1288 10.3758 10.3758 10.4716 10.4716 10.5149 10.5149 10.5717 10.5717 10.9541 10.9541 11.5730 11.5730 11.6763 11.6763 11.7788 11.7788 12.0433 12.0433 12.2825 12.2825 13.1780 13.1780 13.2719 13.2719 13.4378 13.4378 13.6292 13.6292 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 0.0110 0.0110 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 0.1650 0.1691 ( 5117 PWs) bands (ev): -0.0534 -0.0534 0.3341 0.3341 5.9010 5.9010 6.7364 6.7364 7.0410 7.0410 7.3158 7.3158 7.3848 7.3848 7.5001 7.5001 8.4036 8.4036 8.6689 8.6689 8.6927 8.6927 8.7088 8.7088 8.7384 8.7384 8.8443 8.8443 9.1859 9.1859 9.3029 9.3029 9.5110 9.5110 9.5997 9.5997 9.9393 9.9393 10.0240 10.0240 10.0721 10.0721 10.1062 10.1062 10.2269 10.2269 10.3391 10.3391 10.8893 10.8893 11.1867 11.1867 11.2786 11.2786 11.5370 11.5370 11.9738 11.9738 12.3654 12.3654 12.6233 12.6233 12.7396 12.7396 13.1887 13.1887 13.2331 13.2331 14.1522 14.1522 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 0.1353 0.1353 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 0.3299-0.0000 ( 5110 PWs) bands (ev): 0.3272 0.3272 0.9185 0.9185 5.5943 5.5943 5.9769 5.9769 6.2916 6.2916 7.3805 7.3805 7.6098 7.6098 8.0478 8.0478 8.1388 8.1388 8.7148 8.7148 8.8969 8.8969 8.9154 8.9154 8.9536 8.9536 9.1246 9.1246 9.2348 9.2348 9.2556 9.2556 9.5376 9.5376 9.5862 9.5862 9.7536 9.7536 9.8235 9.8235 9.8756 9.8756 10.1411 10.1411 10.3599 10.3599 10.3827 10.3827 10.4269 10.4269 10.4589 10.4589 10.7739 10.7739 10.9928 10.9928 11.5004 11.5004 11.7100 11.7100 12.7777 12.7777 12.9055 12.9055 12.9612 12.9612 13.1261 13.1261 13.9387 13.9387 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 0.6976 0.6976 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 0.3299 0.1691 ( 5134 PWs) bands (ev): 0.4571 0.4571 0.7498 0.7498 5.7189 5.7189 5.9681 5.9681 6.5676 6.5676 7.4035 7.4035 7.4501 7.4501 7.5986 7.5986 8.2859 8.2859 8.7558 8.7558 8.8976 8.8976 8.9321 8.9321 9.0648 9.0648 9.1049 9.1049 9.2287 9.2287 9.3840 9.3840 9.4274 9.4274 9.6350 9.6350 9.6691 9.6691 9.8128 9.8128 9.8828 9.8828 10.0726 10.0726 10.1435 10.1435 10.2019 10.2019 10.3708 10.3708 10.5947 10.5947 10.7327 10.7327 10.9258 10.9258 11.4833 11.4833 11.7136 11.7136 12.8140 12.8140 12.9677 12.9677 13.1125 13.1125 13.4621 13.4621 13.9225 13.9225 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 0.8905 0.8905 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 0.4949-0.0000 ( 5124 PWs) bands (ev): 0.9318 0.9318 1.2875 1.2875 4.6247 4.6247 5.4584 5.4584 6.6573 6.6573 7.4347 7.4347 7.7049 7.7049 7.7294 7.7294 8.5540 8.5540 8.6152 8.6152 9.0863 9.0863 9.1487 9.1487 9.1930 9.1930 9.2330 9.2330 9.2744 9.2744 9.3084 9.3084 9.4015 9.4015 9.4946 9.4946 9.5622 9.5622 9.7304 9.7304 9.7631 9.7631 9.8461 9.8461 10.1154 10.1154 10.2558 10.2558 10.2807 10.2807 10.3740 10.3740 10.4027 10.4027 10.5877 10.5877 11.4823 11.4823 11.5523 11.5523 12.5909 12.5909 12.8730 12.8730 12.9182 12.9182 13.6308 13.6308 13.7269 13.7269 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 0.8970 0.8970 0.0485 0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1691 ( 5136 PWs) bands (ev): 1.0125 1.0125 1.1894 1.1894 4.8137 4.8137 5.2252 5.2252 6.9385 6.9385 7.5026 7.5026 7.5380 7.5380 7.6853 7.6853 8.1615 8.1615 8.6806 8.6806 9.0763 9.0763 9.1283 9.1283 9.2211 9.2211 9.2889 9.2889 9.3363 9.3363 9.4019 9.4019 9.4554 9.4554 9.5252 9.5252 9.5738 9.5738 9.6706 9.6706 9.8386 9.8386 9.8915 9.8915 10.0032 10.0032 10.1369 10.1369 10.2910 10.2910 10.3473 10.3473 10.4503 10.4503 10.5404 10.5404 11.3011 11.3011 11.3976 11.3976 13.0564 13.0564 13.2855 13.2855 13.4211 13.4211 13.5990 13.5990 13.8239 13.8239 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5123 PWs) bands (ev): 0.1574 0.1574 0.8122 0.8122 5.7804 5.7804 6.0009 6.0009 6.6800 6.6800 7.1177 7.1177 7.4633 7.4633 8.1071 8.1071 8.2041 8.2041 8.7499 8.7499 8.8266 8.8266 8.8463 8.8463 8.8792 8.8792 9.0729 9.0729 9.2038 9.2038 9.2249 9.2249 9.5827 9.5827 9.6476 9.6476 9.7782 9.7782 9.8537 9.8537 9.9351 9.9351 10.1607 10.1607 10.2133 10.2133 10.3937 10.3937 10.4546 10.4546 10.6273 10.6273 11.0223 11.0223 11.1191 11.1191 11.7640 11.7640 11.8785 11.8785 12.4097 12.4097 13.0505 13.0505 13.0853 13.0853 13.6043 13.6043 13.6366 13.6366 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 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 = 0.1429 0.2474 0.1691 ( 5122 PWs) bands (ev): 0.2991 0.2991 0.6226 0.6226 6.1020 6.1020 6.1163 6.1163 6.6210 6.6210 7.0197 7.0197 7.4701 7.4701 7.6888 7.6888 8.3827 8.3827 8.7335 8.7335 8.7496 8.7496 8.8347 8.8347 8.9981 8.9981 9.1084 9.1084 9.1687 9.1687 9.3682 9.3682 9.4692 9.4692 9.5781 9.5781 9.7759 9.7759 9.8793 9.8793 9.8953 9.8953 9.9916 9.9916 10.2082 10.2082 10.2651 10.2651 10.4430 10.4430 10.6678 10.6678 10.9067 10.9067 10.9239 10.9239 11.9241 11.9241 11.9712 11.9712 12.6681 12.6681 12.7134 12.7134 13.2609 13.2609 13.2951 13.2951 14.1651 14.1651 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 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 = 0.1429 0.4124-0.0000 ( 5138 PWs) bands (ev): 0.7543 0.7543 1.1931 1.1931 5.1005 5.1005 5.8822 5.8822 6.4282 6.4282 6.9350 6.9350 7.1072 7.1072 8.2911 8.2911 8.4553 8.4553 8.7190 8.7190 8.9339 8.9339 9.0476 9.0476 9.0838 9.0838 9.2223 9.2223 9.2751 9.2751 9.3479 9.3479 9.4061 9.4061 9.5083 9.5083 9.6381 9.6381 9.6666 9.6666 9.7951 9.7951 9.9245 9.9245 10.0207 10.0207 10.2047 10.2047 10.3651 10.3651 10.5834 10.5834 10.6660 10.6660 10.7153 10.7153 11.4458 11.4458 11.5014 11.5014 12.7457 12.7457 12.9563 12.9563 13.2117 13.2117 13.3855 13.3855 13.7753 13.7753 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 0.9922 0.9922 0.6814 0.6814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1691 ( 5127 PWs) bands (ev): 0.8535 0.8535 1.0715 1.0715 5.2674 5.2674 5.6477 5.6477 6.6725 6.6725 6.9000 6.9000 7.2735 7.2735 7.8437 7.8437 8.4227 8.4227 8.7812 8.7812 8.9292 8.9292 8.9583 8.9583 9.1463 9.1463 9.3127 9.3127 9.3591 9.3591 9.4072 9.4072 9.4487 9.4487 9.5270 9.5270 9.6054 9.6054 9.6953 9.6953 9.7317 9.7317 9.8555 9.8555 10.0276 10.0276 10.1268 10.1268 10.3175 10.3175 10.3902 10.3902 10.6733 10.6733 10.7627 10.7627 11.3934 11.3934 11.4923 11.4923 13.0635 13.0635 13.1344 13.1344 13.2783 13.2783 13.5091 13.5091 13.8565 13.8565 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 0.9998 0.9998 0.8075 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5143 PWs) bands (ev): 1.1055 1.1055 1.4095 1.4095 4.6471 4.6471 5.4493 5.4493 6.7480 6.7480 6.8012 6.8012 6.9805 6.9805 8.3676 8.3676 8.6146 8.6146 8.7766 8.7766 9.0408 9.0408 9.1223 9.1223 9.1489 9.1489 9.2729 9.2729 9.3110 9.3110 9.3754 9.3754 9.4115 9.4115 9.4614 9.4614 9.6241 9.6241 9.6792 9.6792 9.7475 9.7475 9.7751 9.7751 9.9378 9.9378 10.1954 10.1954 10.2470 10.2470 10.3075 10.3075 10.4560 10.4560 10.5875 10.5875 11.3727 11.3727 11.4283 11.4283 12.9045 12.9045 12.9803 12.9803 13.2517 13.2517 13.5104 13.5104 13.5840 13.5840 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1691 ( 5145 PWs) bands (ev): 1.1746 1.1746 1.3259 1.3259 4.8301 4.8301 5.2283 5.2283 6.8170 6.8170 6.8580 6.8580 7.2027 7.2027 7.8615 7.8615 8.4615 8.4615 8.8010 8.8010 9.0309 9.0309 9.1041 9.1041 9.2298 9.2298 9.3113 9.3113 9.3601 9.3601 9.3843 9.3843 9.4160 9.4160 9.5169 9.5169 9.5969 9.5969 9.6382 9.6382 9.7935 9.7935 9.8665 9.8665 9.8859 9.8859 10.0665 10.0665 10.3045 10.3045 10.3249 10.3249 10.5981 10.5981 10.6807 10.6807 11.2602 11.2602 11.3103 11.3103 13.0560 13.0560 13.3924 13.3924 13.4189 13.4189 13.5343 13.5343 13.7123 13.7123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5173 PWs) bands (ev): 1.1556 1.1556 1.4647 1.4647 5.0683 5.0683 5.7589 5.7589 5.9674 5.9674 6.2619 6.2619 6.9446 6.9446 8.6316 8.6316 8.6849 8.6849 8.8274 8.8274 8.8702 8.8702 9.1313 9.1313 9.1998 9.1998 9.2840 9.2840 9.2986 9.2986 9.3913 9.3913 9.4489 9.4489 9.4969 9.4969 9.5667 9.5667 9.6745 9.6745 9.7190 9.7190 9.7548 9.7548 9.9675 9.9675 10.0990 10.0990 10.2218 10.2218 10.4934 10.4934 10.5534 10.5534 10.6164 10.6164 11.1407 11.1407 11.3018 11.3018 13.0116 13.0116 13.1672 13.1672 13.2868 13.2868 13.5131 13.5131 13.7216 13.7216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1691 ( 5152 PWs) bands (ev): 1.2265 1.2265 1.3805 1.3805 5.2124 5.2124 5.5466 5.5466 6.0904 6.0904 6.2248 6.2248 7.2503 7.2503 7.9877 7.9877 8.6484 8.6484 8.7996 8.7996 8.9757 8.9757 9.0196 9.0196 9.2200 9.2200 9.3040 9.3040 9.3714 9.3714 9.3992 9.3992 9.4464 9.4464 9.5485 9.5485 9.5742 9.5742 9.6432 9.6432 9.7742 9.7742 9.8112 9.8112 9.8849 9.8849 10.0310 10.0310 10.2637 10.2637 10.3601 10.3601 10.7335 10.7335 10.9238 10.9238 11.1699 11.1699 11.2362 11.2362 13.0665 13.0665 13.1368 13.1368 13.3592 13.3592 13.3730 13.3730 13.6411 13.6411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5118 ev ! total energy = -461.98096050 Ry Harris-Foulkes estimate = -461.98096051 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.55074178 Ry hartree contribution = 129.73129971 Ry xc contribution = -205.12778250 Ry ewald contribution = -268.03322639 Ry smearing contrib. (-TS) = -0.00050955 Ry convergence has been achieved in 13 iterations Writing output data file ZrNi2Sb.save init_run : 1.41s CPU 1.52s WALL ( 1 calls) electrons : 42.28s CPU 42.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.18s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 35.90s CPU 36.38s WALL ( 13 calls) sum_band : 5.13s CPU 5.22s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 1.23s CPU 1.24s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.14s WALL ( 432 calls) cegterg : 33.86s CPU 34.31s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.42s WALL ( 208 calls) addusdens : 0.56s CPU 0.56s WALL ( 13 calls) Called by *egterg: h_psi : 18.65s CPU 19.06s WALL ( 1045 calls) s_psi : 2.06s CPU 2.12s WALL ( 1045 calls) g_psi : 0.05s CPU 0.06s WALL ( 821 calls) cdiaghg : 9.85s CPU 9.89s WALL ( 1029 calls) cegterg:over : 1.53s CPU 1.53s WALL ( 821 calls) cegterg:upda : 1.21s CPU 1.20s WALL ( 821 calls) cegterg:last : 0.49s CPU 0.52s WALL ( 240 calls) cdiaghg:chol : 0.56s CPU 0.58s WALL ( 1029 calls) cdiaghg:inve : 0.45s CPU 0.39s WALL ( 1029 calls) cdiaghg:para : 0.62s CPU 0.69s WALL ( 2058 calls) Called by h_psi: h_psi:vloc : 14.01s CPU 14.25s WALL ( 1045 calls) h_psi:vnl : 4.60s CPU 4.74s WALL ( 1045 calls) add_vuspsi : 2.53s CPU 2.62s WALL ( 1045 calls) General routines calbec : 2.70s CPU 2.77s WALL ( 1253 calls) fft : 0.10s CPU 0.10s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 15.19s CPU 15.51s WALL ( 212436 calls) interpolate : 0.03s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 6.48s CPU 6.62s WALL ( 212962 calls) PWSCF : 46.61s CPU 48.52s WALL This run was terminated on: 20:55:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=