Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 4:28 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 49 13 2161 1615 235 Max 60 50 14 2168 1638 242 Sum 4315 3571 1003 155905 117175 17155 bravais-lattice index = 14 lattice parameter (alat) = 16.1194 a.u. unit-cell volume = 2454.8602 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 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)= 16.119363 celldm(2)= 1.000000 celldm(3)= 0.676788 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.676788 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.477568 ) 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 ) ( -0.3383939 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3383939 ) 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 ) ( -0.3383939 ) 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 ) ( -0.3383939 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3383939 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3383939 ) 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 ) ( 0.3383939 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3383939 ) 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 ) ( 0.3383939 ) 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 ) ( 0.3383939 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3383939 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3383939 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3693920), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7387840), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3693920), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7387840), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3693920), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7387840), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 155905 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 117175 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 418, 108) NL pseudopotentials 1.38 Mb ( 209, 432) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2166) G-vector shells 0.01 Mb ( 1113) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 418, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.42 Mb ( 432, 2, 108) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 89.97435, renormalised to 90.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 67.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 14.1 secs total energy = -416.62870881 Ry Harris-Foulkes estimate = -419.92312862 Ry estimated scf accuracy < 3.77939218 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-03, avg # of iterations = 9.9 total cpu time spent up to now is 26.5 secs total energy = -412.50422777 Ry Harris-Foulkes estimate = -442.91686050 Ry estimated scf accuracy < 199.60368055 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-03, avg # of iterations = 9.4 total cpu time spent up to now is 42.9 secs total energy = -418.85812518 Ry Harris-Foulkes estimate = -419.87296763 Ry estimated scf accuracy < 4.47681577 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-03, avg # of iterations = 3.0 total cpu time spent up to now is 49.1 secs total energy = -419.31680294 Ry Harris-Foulkes estimate = -419.36141186 Ry estimated scf accuracy < 0.19404393 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 7.0 total cpu time spent up to now is 60.8 secs total energy = -419.51384134 Ry Harris-Foulkes estimate = -419.54483221 Ry estimated scf accuracy < 0.20336421 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.6 total cpu time spent up to now is 66.0 secs total energy = -419.50033630 Ry Harris-Foulkes estimate = -419.51932516 Ry estimated scf accuracy < 0.10076143 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.6 total cpu time spent up to now is 71.3 secs total energy = -419.50718066 Ry Harris-Foulkes estimate = -419.50834307 Ry estimated scf accuracy < 0.00425243 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.72E-06, avg # of iterations = 9.3 total cpu time spent up to now is 84.3 secs total energy = -419.51257053 Ry Harris-Foulkes estimate = -419.51330301 Ry estimated scf accuracy < 0.00304324 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 3.38E-06, avg # of iterations = 7.8 total cpu time spent up to now is 91.3 secs total energy = -419.51246589 Ry Harris-Foulkes estimate = -419.51273977 Ry estimated scf accuracy < 0.00062064 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 8.4 total cpu time spent up to now is 103.5 secs total energy = -419.51273947 Ry Harris-Foulkes estimate = -419.51287458 Ry estimated scf accuracy < 0.00075288 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 1.0 total cpu time spent up to now is 108.5 secs total energy = -419.51268639 Ry Harris-Foulkes estimate = -419.51276472 Ry estimated scf accuracy < 0.00028988 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 4.6 total cpu time spent up to now is 116.4 secs total energy = -419.51275750 Ry Harris-Foulkes estimate = -419.51277404 Ry estimated scf accuracy < 0.00011360 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 1.8 total cpu time spent up to now is 121.8 secs total energy = -419.51275859 Ry Harris-Foulkes estimate = -419.51276568 Ry estimated scf accuracy < 0.00003151 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 4.7 total cpu time spent up to now is 129.2 secs total energy = -419.51276540 Ry Harris-Foulkes estimate = -419.51276544 Ry estimated scf accuracy < 0.00000103 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 5.3 total cpu time spent up to now is 139.8 secs total energy = -419.51276684 Ry Harris-Foulkes estimate = -419.51276694 Ry estimated scf accuracy < 0.00000159 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 144.7 secs total energy = -419.51276669 Ry Harris-Foulkes estimate = -419.51276687 Ry estimated scf accuracy < 0.00000079 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 3.1 total cpu time spent up to now is 150.9 secs total energy = -419.51276683 Ry Harris-Foulkes estimate = -419.51276685 Ry estimated scf accuracy < 0.00000031 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 1.9 total cpu time spent up to now is 155.7 secs total energy = -419.51276683 Ry Harris-Foulkes estimate = -419.51276684 Ry estimated scf accuracy < 0.00000011 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 4.6 total cpu time spent up to now is 161.6 secs total energy = -419.51276684 Ry Harris-Foulkes estimate = -419.51276684 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 5.2 total cpu time spent up to now is 171.2 secs total energy = -419.51276685 Ry Harris-Foulkes estimate = -419.51276685 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 1.0 total cpu time spent up to now is 176.1 secs total energy = -419.51276685 Ry Harris-Foulkes estimate = -419.51276685 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 1.0 total cpu time spent up to now is 181.0 secs total energy = -419.51276684 Ry Harris-Foulkes estimate = -419.51276685 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 4.1 total cpu time spent up to now is 187.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14593 PWs) bands (ev): -1.3960 -1.3960 -0.3140 -0.3140 -0.3098 -0.3098 0.6309 0.6309 0.6345 0.6345 0.9215 0.9215 4.4345 4.4345 4.9284 4.9284 5.1714 5.1714 5.4620 5.4620 5.6226 5.6226 5.6739 5.6739 5.9331 5.9331 5.9555 5.9555 6.0700 6.0700 6.1381 6.1381 6.3260 6.3260 6.6306 6.6306 7.2163 7.2163 7.3187 7.3187 7.4455 7.4455 7.6222 7.6222 7.7756 7.7756 7.8996 7.8996 7.9540 7.9540 8.0561 8.0561 8.0662 8.0662 8.1000 8.1000 8.1520 8.1520 8.1801 8.1801 8.2506 8.2506 8.3912 8.3912 8.4171 8.4171 8.5849 8.5849 8.8446 8.8446 8.8829 8.8829 9.1076 9.1076 9.1631 9.1631 9.3321 9.3321 9.3565 9.3565 9.6851 9.6851 9.7468 9.7468 9.7594 9.7594 9.8156 9.8156 9.8271 9.8271 9.9641 9.9641 10.0371 10.0371 10.0883 10.0883 10.4730 10.4730 10.5588 10.5588 11.8575 11.8575 12.0472 12.0472 12.0515 12.0515 12.1429 12.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9975 0.9975 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 0.3694 ( 14683 PWs) bands (ev): -1.1310 -1.1310 -0.1476 -0.1476 -0.1441 -0.1441 0.4657 0.4657 0.5556 0.5556 0.5581 0.5581 4.7632 4.7632 4.8904 4.8904 4.9537 4.9537 5.3556 5.3556 5.4444 5.4444 5.5564 5.5564 5.7195 5.7195 6.2713 6.2713 6.4640 6.4640 6.6439 6.6439 6.6814 6.6814 6.7867 6.7867 6.9251 6.9251 6.9586 6.9586 7.2222 7.2222 7.3290 7.3290 7.3744 7.3744 7.3880 7.3880 7.8695 7.8695 8.0298 8.0298 8.0713 8.0713 8.1461 8.1461 8.1663 8.1663 8.2293 8.2293 8.3797 8.3797 8.4143 8.4143 8.5612 8.5612 8.8730 8.8730 8.9423 8.9423 8.9480 8.9480 9.3232 9.3232 9.3284 9.3284 9.4315 9.4315 9.4559 9.4559 9.5281 9.5281 9.5716 9.5716 9.7502 9.7502 9.9298 9.9298 9.9548 9.9548 10.1514 10.1514 10.2458 10.2458 10.6827 10.6827 11.0338 11.0338 11.0987 11.0987 11.7334 11.7334 11.7340 11.7340 11.8764 11.8765 11.9094 11.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7964 0.7964 0.0038 0.0038 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 0.0000-0.7388 ( 14616 PWs) bands (ev): -0.4166 -0.4166 -0.4166 -0.4166 0.2444 0.2444 0.2444 0.2444 0.2454 0.2454 0.2454 0.2454 4.9828 4.9828 4.9828 4.9828 5.0602 5.0602 5.0602 5.0602 5.6352 5.6352 5.6352 5.6352 6.1148 6.1148 6.1148 6.1148 6.3666 6.3666 6.3666 6.3666 6.6173 6.6173 6.6173 6.6173 6.7275 6.7275 6.7275 6.7275 7.2831 7.2831 7.2831 7.2831 7.3509 7.3509 7.3509 7.3509 7.6247 7.6247 7.6247 7.6247 8.2125 8.2125 8.2125 8.2125 8.2292 8.2292 8.2292 8.2292 8.7802 8.7802 8.7802 8.7802 8.7976 8.7976 8.7976 8.7976 8.8022 8.8022 8.8022 8.8022 9.2624 9.2624 9.2624 9.2624 9.2994 9.2994 9.2994 9.2994 10.1900 10.1900 10.1900 10.1900 10.1967 10.1967 10.1967 10.1967 10.2740 10.2740 10.2740 10.2740 10.6675 10.6675 10.6675 10.6675 11.6990 11.6990 11.6990 11.6990 11.7021 11.7021 11.7021 11.7021 11.9321 11.9321 11.9323 11.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1860 0.1860 0.1860 0.1860 0.1231 0.1231 0.1231 0.1231 0.0005 0.0005 0.0005 0.0005 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 ( 14674 PWs) bands (ev): -1.1632 -1.1632 -0.5817 -0.5817 -0.3815 -0.3815 0.5303 0.5303 0.6964 0.6964 0.9558 0.9558 4.5539 4.5539 4.9702 4.9702 5.0544 5.0544 5.5253 5.5253 5.6261 5.6261 5.8977 5.8977 6.0179 6.0179 6.1828 6.1828 6.2474 6.2474 6.3000 6.3000 6.4602 6.4602 6.5778 6.5778 6.9151 6.9151 7.1834 7.1834 7.2417 7.2417 7.2740 7.2740 7.4934 7.4934 7.7852 7.7852 7.8721 7.8721 7.8884 7.8884 8.0276 8.0276 8.1014 8.1014 8.1118 8.1118 8.3065 8.3065 8.3374 8.3374 8.4517 8.4517 8.4996 8.4996 8.8431 8.8431 8.8736 8.8736 8.9201 8.9201 8.9743 8.9743 9.0727 9.0727 9.1446 9.1446 9.2542 9.2542 9.4476 9.4476 9.5189 9.5189 9.7116 9.7116 9.8764 9.8764 9.9225 9.9225 10.0770 10.0770 10.5199 10.5199 10.6772 10.6772 10.9000 10.9000 11.0326 11.0326 11.5815 11.5815 11.6874 11.6874 11.7573 11.7574 11.7981 11.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 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 0.3694 ( 14642 PWs) bands (ev): -0.9119 -0.9119 -0.3829 -0.3829 -0.2187 -0.2187 0.4685 0.4685 0.5191 0.5191 0.6088 0.6088 4.4782 4.4782 4.8592 4.8592 4.9298 4.9298 5.1432 5.1432 5.5908 5.5908 6.0326 6.0326 6.0970 6.0970 6.2347 6.2347 6.4396 6.4396 6.5369 6.5369 6.7249 6.7249 6.7490 6.7490 6.9512 6.9512 7.1170 7.1170 7.3323 7.3323 7.3962 7.3962 7.4772 7.4772 7.5808 7.5808 7.7098 7.7098 7.8414 7.8414 7.9858 7.9858 8.1157 8.1157 8.1732 8.1732 8.2538 8.2538 8.4111 8.4111 8.5006 8.5006 8.5853 8.5853 8.7091 8.7091 8.9293 8.9293 9.0073 9.0073 9.0274 9.0274 9.1981 9.1981 9.4026 9.4026 9.4117 9.4117 9.5886 9.5886 9.6384 9.6384 9.8355 9.8355 9.8783 9.8783 10.0045 10.0045 10.1317 10.1317 10.6248 10.6248 10.7978 10.7978 10.8600 10.8600 10.9632 10.9632 11.2640 11.2640 11.5548 11.5548 11.5629 11.5629 11.7499 11.7504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9433 0.9433 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 0.3849-0.7388 ( 14648 PWs) bands (ev): -0.2478 -0.2478 -0.2478 -0.2478 0.0996 0.0996 0.0997 0.0997 0.1904 0.1904 0.1905 0.1905 4.7231 4.7231 4.7314 4.7314 4.8890 4.8890 4.9032 4.9032 5.6890 5.6890 5.6998 5.6998 6.2469 6.2469 6.2542 6.2542 6.4727 6.4727 6.4734 6.4734 6.7277 6.7277 6.7728 6.7728 7.0364 7.0364 7.0843 7.0843 7.3845 7.3845 7.4118 7.4118 7.4797 7.4797 7.4962 7.4962 7.8774 7.8774 7.8793 7.8793 8.2011 8.2011 8.2307 8.2307 8.2501 8.2501 8.2707 8.2707 8.3493 8.3493 8.3876 8.3876 8.5902 8.5902 8.6257 8.6257 8.9256 8.9256 8.9343 8.9343 9.3421 9.3421 9.3641 9.3641 9.4234 9.4234 9.4283 9.4283 9.9029 9.9029 9.9487 9.9487 10.1466 10.1466 10.1789 10.1789 10.4311 10.4311 10.4336 10.4336 10.6999 10.6999 10.7040 10.7040 10.9030 10.9030 10.9245 10.9245 11.2724 11.2724 11.2814 11.2814 11.3166 11.3166 11.3360 11.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8473 0.8473 0.3405 0.3405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14664 PWs) bands (ev): -0.8456 -0.8456 -0.8427 -0.8427 -0.4919 -0.4919 0.4195 0.4195 0.8784 0.8784 0.8832 0.8832 4.7566 4.7566 5.1761 5.1761 5.1914 5.1914 5.2907 5.2907 5.2956 5.2956 5.9409 5.9409 5.9976 5.9976 6.0123 6.0123 6.1496 6.1496 6.5303 6.5303 6.7424 6.7424 6.7466 6.7466 6.9354 6.9354 7.0566 7.0566 7.2141 7.2141 7.2285 7.2285 7.4018 7.4018 7.7752 7.7752 7.8416 7.8416 7.9106 7.9106 7.9656 7.9656 8.1767 8.1767 8.2019 8.2019 8.2420 8.2420 8.3433 8.3433 8.3982 8.3982 8.4286 8.4286 8.8137 8.8137 8.9422 8.9422 8.9995 8.9995 9.0024 9.0024 9.0205 9.0205 9.0747 9.0747 9.0816 9.0816 9.0873 9.0873 9.6550 9.6550 9.6774 9.6774 9.7913 9.7913 10.0702 10.0702 10.5733 10.5733 10.5777 10.5777 10.9265 10.9265 10.9879 10.9879 11.2922 11.2922 11.3311 11.3311 11.3412 11.3412 11.6351 11.6351 11.7815 11.7815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 = 0.3333 0.5774 0.3694 ( 14688 PWs) bands (ev): -0.6169 -0.6169 -0.6141 -0.6141 -0.3218 -0.3218 0.3592 0.3592 0.6177 0.6177 0.6212 0.6212 4.4432 4.4432 4.9071 4.9071 4.9310 4.9310 5.3278 5.3278 5.3591 5.3591 5.5225 5.5225 6.3114 6.3114 6.4092 6.4092 6.5821 6.5821 6.6213 6.6213 6.8073 6.8073 6.8445 6.8445 7.1128 7.1128 7.2583 7.2583 7.3287 7.3287 7.3671 7.3671 7.4428 7.4428 7.4662 7.4662 7.9046 7.9046 7.9445 7.9445 8.0143 8.0143 8.0155 8.0155 8.1731 8.1731 8.1976 8.1976 8.3775 8.3775 8.4366 8.4366 8.4718 8.4718 8.6323 8.6323 8.7183 8.7183 9.0632 9.0632 9.0680 9.0680 9.3471 9.3471 9.4298 9.4298 9.4662 9.4662 9.5021 9.5021 9.5082 9.5082 9.7464 9.7464 9.7678 9.7678 10.1866 10.1866 10.2003 10.2003 10.6245 10.6245 10.8326 10.8326 10.8345 10.8345 11.0087 11.0087 11.0840 11.0840 11.4638 11.4638 11.6709 11.6709 11.7004 11.7007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2268 0.2268 0.0967 0.0967 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 = 0.3333 0.5774-0.7388 ( 14688 PWs) bands (ev): -0.0236 -0.0236 -0.0236 -0.0236 -0.0208 -0.0208 -0.0208 -0.0208 0.0685 0.0685 0.0685 0.0685 4.6481 4.6481 4.6481 4.6481 5.1152 5.1152 5.1152 5.1152 5.1632 5.1632 5.1632 5.1632 6.5586 6.5586 6.5586 6.5586 6.5767 6.5767 6.5767 6.5767 6.8579 6.8579 6.8579 6.8579 7.3641 7.3641 7.3641 7.3641 7.4314 7.4314 7.4314 7.4314 7.4375 7.4375 7.4375 7.4375 7.7725 7.7725 7.7725 7.7725 8.2579 8.2579 8.2579 8.2579 8.2768 8.2768 8.2768 8.2768 8.4863 8.4863 8.4863 8.4863 8.5434 8.5434 8.5434 8.5434 8.8256 8.8256 8.8256 8.8256 9.4647 9.4647 9.4647 9.4647 9.5574 9.5574 9.5574 9.5574 9.5879 9.5879 9.5879 9.5879 10.1777 10.1777 10.1777 10.1777 10.1934 10.1934 10.1934 10.1934 10.5512 10.5512 10.5512 10.5512 11.1694 11.1694 11.1694 11.1694 11.2258 11.2258 11.2258 11.2258 11.2314 11.2314 11.2314 11.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3607 0.3607 0.3607 0.3607 0.1517 0.1517 0.1517 0.1517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1699 ev ! total energy = -419.51276684 Ry Harris-Foulkes estimate = -419.51276685 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.18563650 Ry hartree contribution = 94.92908664 Ry xc contribution = -223.44802229 Ry ewald contribution = -250.80710521 Ry smearing contrib. (-TS) = -0.00108948 Ry convergence has been achieved in 23 iterations Writing output data file Zr5NiSb3.save init_run : 4.97s CPU 5.10s WALL ( 1 calls) electrons : 178.73s CPU 179.98s WALL ( 1 calls) Called by init_run: wfcinit : 4.50s CPU 4.56s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 155.07s CPU 156.12s WALL ( 23 calls) sum_band : 20.31s CPU 20.46s WALL ( 23 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 24 calls) v_h : 0.02s CPU 0.02s WALL ( 24 calls) v_xc : 0.16s CPU 0.17s WALL ( 24 calls) newd : 2.98s CPU 3.00s WALL ( 24 calls) mix_rho : 0.18s CPU 0.18s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.32s WALL ( 423 calls) cegterg : 150.52s CPU 151.45s WALL ( 207 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.01s WALL ( 207 calls) addusdens : 1.44s CPU 1.44s WALL ( 23 calls) Called by *egterg: h_psi : 96.35s CPU 97.29s WALL ( 1123 calls) s_psi : 7.54s CPU 7.54s WALL ( 1123 calls) g_psi : 0.13s CPU 0.11s WALL ( 907 calls) cdiaghg : 36.29s CPU 36.30s WALL ( 1114 calls) cegterg:over : 5.57s CPU 5.54s WALL ( 907 calls) cegterg:upda : 3.64s CPU 3.71s WALL ( 907 calls) cegterg:last : 2.06s CPU 2.10s WALL ( 256 calls) cdiaghg:chol : 1.40s CPU 1.39s WALL ( 1114 calls) cdiaghg:inve : 1.02s CPU 1.00s WALL ( 1114 calls) cdiaghg:para : 2.41s CPU 2.44s WALL ( 2228 calls) Called by h_psi: h_psi:vloc : 81.31s CPU 82.23s WALL ( 1123 calls) h_psi:vnl : 14.86s CPU 14.91s WALL ( 1123 calls) add_vuspsi : 7.44s CPU 7.44s WALL ( 1123 calls) General routines calbec : 9.87s CPU 9.93s WALL ( 1330 calls) fft : 0.50s CPU 0.50s WALL ( 728 calls) ffts : 0.10s CPU 0.11s WALL ( 188 calls) fftw : 92.41s CPU 93.32s WALL ( 310452 calls) interpolate : 0.24s CPU 0.24s WALL ( 188 calls) Parallel routines fft_scatter : 59.83s CPU 60.93s WALL ( 311368 calls) PWSCF : 3m 9.31s CPU 3m12.00s WALL This run was terminated on: 8: 7:40 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=