Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:31:40 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 50 14 2175 1689 248 Max 60 51 15 2180 1711 251 Sum 4315 3667 1027 156853 122373 17925 bravais-lattice index = 14 lattice parameter (alat) = 16.3010 a.u. unit-cell volume = 2562.0604 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 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)= 16.300965 celldm(2)= 1.000000 celldm(3)= 0.682997 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 0.682997 ) 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 1.464135 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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) Pb 14.00 207.20000 Pb( 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 ) ( 0.3414985 ) 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 0.3660338), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7320677), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3660338), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7320677), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3660338), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7320677), 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: 156853 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 122373 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 424, 172) NL pseudopotentials 1.40 Mb ( 212, 432) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2180) G-vector shells 0.01 Mb ( 1036) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.45 Mb ( 424, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.27 Mb ( 432, 2, 172) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 143.97168, renormalised to 144.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 71.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 27.5 secs total energy = -1106.94036838 Ry Harris-Foulkes estimate = -1110.12112271 Ry estimated scf accuracy < 3.66989702 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 9.1 total cpu time spent up to now is 63.3 secs total energy = -1103.42620432 Ry Harris-Foulkes estimate = -1130.79640923 Ry estimated scf accuracy < 178.34932275 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 7.0 total cpu time spent up to now is 90.2 secs total energy = -1108.88165711 Ry Harris-Foulkes estimate = -1110.53398177 Ry estimated scf accuracy < 7.69313369 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 3.6 total cpu time spent up to now is 109.3 secs total energy = -1109.55575770 Ry Harris-Foulkes estimate = -1109.62818354 Ry estimated scf accuracy < 0.23837002 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 7.9 total cpu time spent up to now is 136.0 secs total energy = -1109.61550960 Ry Harris-Foulkes estimate = -1109.63443958 Ry estimated scf accuracy < 0.08323544 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 3.4 total cpu time spent up to now is 150.6 secs total energy = -1109.62553173 Ry Harris-Foulkes estimate = -1109.62750941 Ry estimated scf accuracy < 0.00915843 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 10.1 total cpu time spent up to now is 180.4 secs total energy = -1109.62588617 Ry Harris-Foulkes estimate = -1109.62737303 Ry estimated scf accuracy < 0.01050887 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 193.3 secs total energy = -1109.62683901 Ry Harris-Foulkes estimate = -1109.62786922 Ry estimated scf accuracy < 0.01589531 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 1.1 total cpu time spent up to now is 204.6 secs total energy = -1109.62688935 Ry Harris-Foulkes estimate = -1109.62713158 Ry estimated scf accuracy < 0.00321074 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 215.3 secs total energy = -1109.62703637 Ry Harris-Foulkes estimate = -1109.62708720 Ry estimated scf accuracy < 0.00080718 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-07, avg # of iterations = 2.8 total cpu time spent up to now is 228.4 secs total energy = -1109.62705232 Ry Harris-Foulkes estimate = -1109.62707395 Ry estimated scf accuracy < 0.00028676 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 3.6 total cpu time spent up to now is 242.6 secs total energy = -1109.62706950 Ry Harris-Foulkes estimate = -1109.62707713 Ry estimated scf accuracy < 0.00007745 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-08, avg # of iterations = 4.2 total cpu time spent up to now is 258.6 secs total energy = -1109.62708449 Ry Harris-Foulkes estimate = -1109.62708643 Ry estimated scf accuracy < 0.00007291 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-08, avg # of iterations = 1.0 total cpu time spent up to now is 269.6 secs total energy = -1109.62708420 Ry Harris-Foulkes estimate = -1109.62708541 Ry estimated scf accuracy < 0.00002551 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.9 total cpu time spent up to now is 281.9 secs total energy = -1109.62708493 Ry Harris-Foulkes estimate = -1109.62708516 Ry estimated scf accuracy < 0.00000178 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 6.3 total cpu time spent up to now is 305.2 secs total energy = -1109.62708558 Ry Harris-Foulkes estimate = -1109.62708560 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 4.9 total cpu time spent up to now is 325.5 secs total energy = -1109.62708560 Ry Harris-Foulkes estimate = -1109.62708561 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 1.3 total cpu time spent up to now is 336.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15325 PWs) bands (ev): -6.4139 -6.4139 -6.4047 -6.4047 -6.4030 -6.4030 -6.3984 -6.3984 -6.3951 -6.3951 -6.3865 -6.3865 -6.3859 -6.3859 -6.3855 -6.3855 -6.3840 -6.3840 -6.3743 -6.3743 -6.3730 -6.3730 -6.3670 -6.3670 -3.9142 -3.9142 -3.9084 -3.9084 -3.9059 -3.9059 -3.9052 -3.9052 -3.9031 -3.9031 -3.8903 -3.8903 -3.8734 -3.8734 -3.8694 -3.8694 -3.8616 -3.8616 -3.8606 -3.8606 -3.8408 -3.8408 -3.8401 -3.8401 -3.8384 -3.8384 -3.8375 -3.8375 -3.8311 -3.8311 -3.8122 -3.8122 -3.7950 -3.7950 -3.7949 -3.7949 1.0055 1.0055 2.2230 2.2230 2.2265 2.2265 3.0540 3.0540 3.0605 3.0605 3.3897 3.3897 6.8360 6.8360 7.0348 7.0348 7.4160 7.4160 7.7184 7.7184 7.8607 7.8607 8.1355 8.1355 8.3475 8.3475 8.4094 8.4094 8.6477 8.6477 8.6952 8.6952 8.8855 8.8855 8.9037 8.9037 8.9314 8.9314 9.5322 9.5322 9.5596 9.5596 9.6675 9.6675 9.6911 9.6911 9.7232 9.7232 9.8865 9.8865 9.9947 9.9947 10.1005 10.1005 10.1828 10.1828 10.1992 10.1992 10.2414 10.2414 10.3455 10.3455 10.4492 10.4492 10.4824 10.4824 10.5483 10.5483 10.6803 10.6803 10.8290 10.8290 10.8931 10.8931 10.8980 10.8980 11.1390 11.1390 11.1562 11.1562 11.2885 11.2885 11.3050 11.3050 11.3905 11.3905 11.4223 11.4223 11.4851 11.4851 11.9032 11.9032 11.9794 11.9794 12.1791 12.1791 12.5751 12.5751 12.6358 12.6358 13.3788 13.3788 13.5403 13.5404 13.5669 13.5669 13.7078 13.7078 13.8073 13.8086 13.8221 13.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9940 0.9940 0.6200 0.6200 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 0.0000 0.0000 k = 0.0000 0.0000 0.3660 ( 15295 PWs) bands (ev): -6.4098 -6.4098 -6.4052 -6.4052 -6.3993 -6.3993 -6.3980 -6.3980 -6.3973 -6.3973 -6.3894 -6.3894 -6.3893 -6.3893 -6.3833 -6.3833 -6.3808 -6.3808 -6.3737 -6.3737 -6.3736 -6.3736 -6.3716 -6.3716 -3.9141 -3.9141 -3.9088 -3.9088 -3.9041 -3.9041 -3.9024 -3.9024 -3.8944 -3.8944 -3.8923 -3.8923 -3.8717 -3.8717 -3.8663 -3.8663 -3.8661 -3.8661 -3.8603 -3.8603 -3.8530 -3.8530 -3.8510 -3.8510 -3.8376 -3.8376 -3.8276 -3.8276 -3.8245 -3.8245 -3.8058 -3.8058 -3.8022 -3.8022 -3.8011 -3.8011 1.2810 1.2810 2.3902 2.3902 2.3922 2.3922 2.9370 2.9370 3.0243 3.0243 3.0295 3.0295 7.1695 7.1695 7.2133 7.2133 7.2366 7.2366 7.5010 7.5010 7.7846 7.7846 7.8020 7.8020 8.2448 8.2448 8.5959 8.5959 8.6650 8.6650 8.8177 8.8177 8.8252 8.8252 9.1527 9.1527 9.2757 9.2757 9.2860 9.2860 9.4213 9.4213 9.5402 9.5402 9.5668 9.5668 9.6170 9.6170 9.7608 9.7608 9.7769 9.7769 9.8045 9.8045 9.9434 9.9434 10.0898 10.0898 10.0998 10.0998 10.3320 10.3320 10.3514 10.3514 10.6499 10.6499 10.7413 10.7413 10.7903 10.7903 10.8258 10.8258 11.2034 11.2034 11.2186 11.2186 11.2437 11.2437 11.2553 11.2553 11.2715 11.2715 11.4975 11.4975 11.5003 11.5003 11.5263 11.5263 11.8093 11.8093 12.0570 12.0570 12.1584 12.1584 12.1909 12.1909 12.9249 12.9249 13.0202 13.0202 13.3448 13.3448 13.4034 13.4034 13.4073 13.4073 13.5396 13.5396 13.5483 13.5483 13.5844 13.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3961 0.3961 0.3473 0.3473 0.0732 0.0732 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7321 ( 15338 PWs) bands (ev): -6.4025 -6.4025 -6.4025 -6.4025 -6.3996 -6.3996 -6.3996 -6.3996 -6.3969 -6.3969 -6.3969 -6.3969 -6.3837 -6.3837 -6.3837 -6.3837 -6.3774 -6.3774 -6.3774 -6.3774 -6.3756 -6.3756 -6.3756 -6.3756 -3.9031 -3.9031 -3.9031 -3.9031 -3.8979 -3.8979 -3.8979 -3.8979 -3.8939 -3.8939 -3.8939 -3.8939 -3.8774 -3.8774 -3.8774 -3.8774 -3.8702 -3.8702 -3.8702 -3.8702 -3.8592 -3.8592 -3.8592 -3.8592 -3.8198 -3.8198 -3.8198 -3.8198 -3.8126 -3.8126 -3.8126 -3.8126 -3.8082 -3.8082 -3.8082 -3.8082 2.0268 2.0268 2.0268 2.0268 2.7712 2.7712 2.7712 2.7712 2.7728 2.7728 2.7728 2.7728 7.2615 7.2615 7.2615 7.2615 7.4741 7.4741 7.4741 7.4741 7.9114 7.9114 7.9114 7.9114 8.1381 8.1381 8.1381 8.1381 8.5921 8.5921 8.5921 8.5921 9.1179 9.1179 9.1179 9.1179 9.1985 9.1985 9.1985 9.1985 9.4448 9.4448 9.4448 9.4448 9.4658 9.4658 9.4658 9.4658 9.6208 9.6208 9.6208 9.6208 9.7814 9.7814 9.7814 9.7814 9.7834 9.7834 9.7834 9.7834 10.7600 10.7600 10.7600 10.7600 10.7729 10.7729 10.7729 10.7729 10.8997 10.8997 10.8997 10.8997 11.0988 11.0988 11.0988 11.0988 11.1354 11.1354 11.1354 11.1354 11.8217 11.8217 11.8217 11.8217 11.9050 11.9050 11.9050 11.9050 11.9718 11.9718 11.9718 11.9718 12.3783 12.3783 12.3783 12.3783 13.4130 13.4130 13.4130 13.4130 13.5657 13.5657 13.5657 13.5657 13.6041 13.6042 13.6043 13.6044 13.7223 13.7224 13.7224 13.7226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15322 PWs) bands (ev): -6.4095 -6.4095 -6.4017 -6.4017 -6.4006 -6.4006 -6.3993 -6.3993 -6.3955 -6.3955 -6.3938 -6.3938 -6.3894 -6.3894 -6.3849 -6.3849 -6.3822 -6.3822 -6.3746 -6.3746 -6.3721 -6.3721 -6.3674 -6.3674 -3.9108 -3.9108 -3.9093 -3.9093 -3.9033 -3.9033 -3.9023 -3.9023 -3.8977 -3.8977 -3.8936 -3.8936 -3.8719 -3.8719 -3.8673 -3.8673 -3.8655 -3.8655 -3.8545 -3.8545 -3.8515 -3.8515 -3.8450 -3.8450 -3.8410 -3.8410 -3.8354 -3.8354 -3.8316 -3.8316 -3.8082 -3.8082 -3.7988 -3.7988 -3.7941 -3.7941 1.2615 1.2615 1.9076 1.9076 2.1415 2.1415 2.9552 2.9552 3.1344 3.1344 3.4173 3.4173 6.7087 6.7087 7.1498 7.1498 7.4768 7.4768 7.9139 7.9139 8.1179 8.1179 8.2506 8.2506 8.4644 8.4644 8.5531 8.5531 8.6813 8.6813 8.8349 8.8349 8.9032 8.9032 8.9215 8.9215 9.0499 9.0499 9.2568 9.2568 9.4576 9.4576 9.5323 9.5323 9.5937 9.5937 9.6648 9.6648 9.6907 9.6907 9.7921 9.7921 9.9849 9.9849 10.1255 10.1255 10.2029 10.2029 10.2430 10.2430 10.3024 10.3024 10.3936 10.3936 10.5136 10.5136 10.5900 10.5900 10.7021 10.7021 10.7739 10.7739 10.7950 10.7950 10.9114 10.9114 11.0417 11.0417 11.0830 11.0830 11.1753 11.1753 11.3666 11.3666 11.4596 11.4596 11.4686 11.4686 11.5426 11.5426 11.6601 11.6601 12.3731 12.3731 12.6257 12.6257 12.7453 12.7453 12.9169 12.9169 13.3117 13.3117 13.3710 13.3710 13.4165 13.4165 13.4602 13.4603 13.5501 13.5502 13.5917 13.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9137 0.9137 0.8456 0.8456 0.0232 0.0232 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 0.0000 0.0000 k = 0.0000 0.3849 0.3660 ( 15305 PWs) bands (ev): -6.4076 -6.4076 -6.4028 -6.4028 -6.4015 -6.4015 -6.4004 -6.4004 -6.3936 -6.3936 -6.3916 -6.3916 -6.3898 -6.3898 -6.3835 -6.3835 -6.3816 -6.3816 -6.3761 -6.3761 -6.3724 -6.3724 -6.3701 -6.3701 -3.9114 -3.9114 -3.9096 -3.9096 -3.9035 -3.9035 -3.9006 -3.9006 -3.8963 -3.8963 -3.8889 -3.8889 -3.8753 -3.8753 -3.8712 -3.8712 -3.8643 -3.8643 -3.8577 -3.8577 -3.8544 -3.8544 -3.8527 -3.8527 -3.8354 -3.8354 -3.8289 -3.8289 -3.8220 -3.8220 -3.8054 -3.8054 -3.8036 -3.8036 -3.8013 -3.8013 1.5234 1.5234 2.1140 2.1140 2.3062 2.3062 2.9374 2.9374 2.9927 2.9927 3.0918 3.0918 6.6227 6.6227 7.2207 7.2207 7.2768 7.2768 7.5221 7.5221 7.8319 7.8319 8.2676 8.2676 8.4344 8.4344 8.5951 8.5951 8.7244 8.7244 8.9385 8.9385 9.0351 9.0351 9.1392 9.1392 9.2869 9.2869 9.3504 9.3504 9.5048 9.5048 9.5717 9.5717 9.5951 9.5951 9.7127 9.7127 9.7466 9.7466 9.7917 9.7917 9.8451 9.8451 9.9206 9.9206 10.0591 10.0591 10.0925 10.0925 10.2544 10.2544 10.4311 10.4311 10.4873 10.4873 10.6515 10.6515 10.7579 10.7579 10.8345 10.8345 10.9616 10.9616 10.9948 10.9948 11.2074 11.2074 11.2739 11.2739 11.3612 11.3612 11.4779 11.4779 11.6104 11.6104 11.6339 11.6339 11.8200 11.8200 12.0303 12.0303 12.1800 12.1800 12.5887 12.5887 12.6588 12.6588 12.7077 12.7077 13.0517 13.0517 13.2401 13.2401 13.3609 13.3609 13.4335 13.4335 13.4756 13.4756 13.7162 13.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7341 0.7341 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7321 ( 15266 PWs) bands (ev): -6.4038 -6.4038 -6.4034 -6.4034 -6.4006 -6.4006 -6.3996 -6.3996 -6.3972 -6.3972 -6.3963 -6.3963 -6.3813 -6.3813 -6.3813 -6.3813 -6.3790 -6.3790 -6.3774 -6.3774 -6.3763 -6.3763 -6.3750 -6.3750 -3.9031 -3.9031 -3.9015 -3.9015 -3.9005 -3.9005 -3.9000 -3.9000 -3.8953 -3.8953 -3.8947 -3.8947 -3.8797 -3.8797 -3.8795 -3.8795 -3.8690 -3.8690 -3.8677 -3.8677 -3.8582 -3.8582 -3.8572 -3.8572 -3.8172 -3.8172 -3.8171 -3.8171 -3.8132 -3.8132 -3.8129 -3.8129 -3.8083 -3.8083 -3.8080 -3.8080 2.2165 2.2165 2.2167 2.2167 2.6077 2.6077 2.6088 2.6088 2.7115 2.7115 2.7126 2.7126 6.8997 6.8997 6.9033 6.9033 7.2134 7.2134 7.2194 7.2194 7.9639 7.9639 7.9786 7.9786 8.6801 8.6801 8.7090 8.7090 8.8020 8.8020 8.8638 8.8638 9.0027 9.0027 9.0815 9.0815 9.2712 9.2712 9.2966 9.2966 9.4336 9.4336 9.4586 9.4586 9.6024 9.6024 9.6372 9.6372 9.7700 9.7700 9.7886 9.7886 9.8618 9.8618 9.8771 9.8771 10.0771 10.0771 10.1111 10.1111 10.2135 10.2135 10.2744 10.2744 10.6344 10.6344 10.6721 10.6721 10.9982 10.9982 11.0088 11.0088 11.1396 11.1396 11.1405 11.1405 11.2526 11.2526 11.2900 11.2900 11.6222 11.6222 11.6518 11.6518 11.8756 11.8756 11.8769 11.8769 12.2334 12.2334 12.2362 12.2362 12.4570 12.4570 12.4807 12.4807 12.8103 12.8103 12.8375 12.8375 13.0895 13.0895 13.1014 13.1014 13.1417 13.1417 13.1978 13.1978 13.4633 13.4634 13.4758 13.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15312 PWs) bands (ev): -6.4054 -6.4054 -6.4053 -6.4053 -6.3998 -6.3998 -6.3997 -6.3997 -6.3937 -6.3937 -6.3914 -6.3914 -6.3897 -6.3897 -6.3861 -6.3861 -6.3857 -6.3857 -6.3748 -6.3748 -6.3712 -6.3712 -6.3681 -6.3681 -3.9138 -3.9138 -3.9051 -3.9051 -3.9021 -3.9021 -3.8994 -3.8994 -3.8975 -3.8975 -3.8932 -3.8932 -3.8721 -3.8721 -3.8694 -3.8694 -3.8607 -3.8607 -3.8557 -3.8557 -3.8509 -3.8509 -3.8500 -3.8500 -3.8385 -3.8385 -3.8381 -3.8381 -3.8338 -3.8338 -3.8057 -3.8057 -3.8011 -3.8011 -3.7942 -3.7942 1.6192 1.6192 1.6227 1.6227 1.9882 1.9882 2.8499 2.8499 3.3295 3.3295 3.3364 3.3364 6.7476 6.7476 7.4840 7.4840 7.5270 7.5270 7.7301 7.7301 7.8159 7.8159 8.3588 8.3588 8.4611 8.4611 8.4685 8.4685 8.8116 8.8116 8.8566 8.8566 8.9920 8.9920 9.0191 9.0191 9.1364 9.1364 9.3131 9.3131 9.4823 9.4823 9.5199 9.5199 9.5804 9.5804 9.6328 9.6328 9.6539 9.6539 9.7781 9.7781 9.8752 9.8752 10.1096 10.1096 10.1179 10.1179 10.2205 10.2205 10.2833 10.2833 10.3238 10.3238 10.5634 10.5634 10.6716 10.6716 10.7205 10.7205 10.8102 10.8102 10.8362 10.8362 10.8505 10.8505 10.9246 10.9246 10.9666 10.9666 11.0881 11.0881 11.3056 11.3056 11.3140 11.3140 11.4581 11.4581 11.5234 11.5234 12.3339 12.3339 12.3521 12.3521 12.6725 12.6725 12.7222 12.7222 13.1026 13.1026 13.1137 13.1137 13.1617 13.1617 13.3795 13.3795 13.4161 13.4161 13.7622 13.7622 13.7782 13.7782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9220 0.9220 0.0890 0.0890 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 0.0000 0.0000 k = 0.3333 0.5774 0.3660 ( 15264 PWs) bands (ev): -6.4049 -6.4049 -6.4049 -6.4049 -6.4027 -6.4027 -6.4003 -6.4003 -6.3929 -6.3929 -6.3897 -6.3897 -6.3873 -6.3873 -6.3860 -6.3860 -6.3836 -6.3836 -6.3768 -6.3768 -6.3723 -6.3723 -6.3694 -6.3694 -3.9107 -3.9107 -3.9093 -3.9093 -3.9038 -3.9038 -3.8993 -3.8993 -3.8979 -3.8979 -3.8862 -3.8862 -3.8785 -3.8785 -3.8702 -3.8702 -3.8626 -3.8626 -3.8575 -3.8575 -3.8573 -3.8573 -3.8526 -3.8526 -3.8333 -3.8333 -3.8307 -3.8307 -3.8205 -3.8205 -3.8058 -3.8058 -3.8047 -3.8047 -3.8011 -3.8011 1.8576 1.8576 1.8606 1.8606 2.1670 2.1670 2.8243 2.8243 3.1029 3.1029 3.1069 3.1069 6.5583 6.5583 7.2655 7.2655 7.3034 7.3034 7.5927 7.5927 7.6907 7.6907 7.8703 7.8703 8.6130 8.6130 8.7209 8.7209 8.8703 8.8703 9.0420 9.0420 9.1517 9.1517 9.2401 9.2401 9.2744 9.2744 9.4949 9.4949 9.5427 9.5427 9.6176 9.6176 9.6349 9.6349 9.7075 9.7075 9.7878 9.7878 9.8037 9.8037 9.8900 9.8900 9.9934 9.9934 10.0403 10.0403 10.1775 10.1775 10.1809 10.1809 10.2350 10.2350 10.3470 10.3470 10.6230 10.6230 10.6455 10.6455 10.8225 10.8225 10.9632 10.9632 11.1838 11.1838 11.1980 11.1980 11.2807 11.2807 11.2849 11.2849 11.3498 11.3498 11.5301 11.5301 11.5999 11.5999 12.0093 12.0093 12.0100 12.0100 12.1568 12.1568 12.6553 12.6553 12.7068 12.7068 12.7241 12.7241 12.8576 12.8576 13.3105 13.3105 13.3694 13.3694 13.4047 13.4047 13.4114 13.4114 13.4335 13.4335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0561 0.0561 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7321 ( 15264 PWs) bands (ev): -6.4043 -6.4043 -6.4043 -6.4043 -6.3999 -6.3999 -6.3999 -6.3999 -6.3968 -6.3968 -6.3968 -6.3968 -6.3810 -6.3810 -6.3810 -6.3810 -6.3781 -6.3781 -6.3781 -6.3781 -6.3755 -6.3755 -6.3755 -6.3755 -3.9015 -3.9015 -3.9015 -3.9015 -3.8997 -3.8997 -3.8997 -3.8997 -3.8982 -3.8982 -3.8982 -3.8982 -3.8809 -3.8809 -3.8809 -3.8809 -3.8660 -3.8660 -3.8660 -3.8660 -3.8575 -3.8575 -3.8575 -3.8575 -3.8165 -3.8165 -3.8165 -3.8165 -3.8125 -3.8125 -3.8125 -3.8125 -3.8085 -3.8085 -3.8085 -3.8085 2.4727 2.4727 2.4727 2.4727 2.4749 2.4749 2.4749 2.4749 2.5680 2.5680 2.5680 2.5680 6.7755 6.7755 6.7755 6.7755 7.4263 7.4263 7.4263 7.4263 7.5204 7.5204 7.5204 7.5204 8.9932 8.9932 8.9932 8.9932 9.0015 9.0015 9.0015 9.0015 9.2025 9.2025 9.2025 9.2025 9.3185 9.3185 9.3185 9.3185 9.5598 9.5598 9.5598 9.5598 9.5843 9.5843 9.5843 9.5843 9.8207 9.8207 9.8207 9.8207 9.8666 9.8666 9.8666 9.8666 9.8767 9.8767 9.8767 9.8767 10.5461 10.5461 10.5461 10.5461 10.5773 10.5773 10.5773 10.5773 10.9185 10.9185 10.9185 10.9185 11.2323 11.2323 11.2323 11.2323 11.3468 11.3468 11.3468 11.3468 11.3666 11.3666 11.3666 11.3666 12.0514 12.0514 12.0514 12.0514 12.0550 12.0550 12.0550 12.0550 12.4518 12.4518 12.4518 12.4518 12.8961 12.8961 12.8961 12.8961 12.9944 12.9944 12.9944 12.9944 13.0026 13.0026 13.0026 13.0027 13.3010 13.3010 13.3010 13.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4917 ev ! total energy = -1109.62708560 Ry Harris-Foulkes estimate = -1109.62708561 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -279.63961093 Ry hartree contribution = 262.52011509 Ry xc contribution = -343.30576950 Ry ewald contribution = -749.20082612 Ry smearing contrib. (-TS) = -0.00099415 Ry convergence has been achieved in 18 iterations Writing output data file Zr5NiPb3.save init_run : 9.20s CPU 9.37s WALL ( 1 calls) electrons : 323.34s CPU 325.23s WALL ( 1 calls) Called by init_run: wfcinit : 8.62s CPU 8.69s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 284.86s CPU 286.44s WALL ( 18 calls) sum_band : 35.72s CPU 35.96s WALL ( 18 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.15s CPU 0.16s WALL ( 19 calls) newd : 2.36s CPU 2.41s WALL ( 19 calls) mix_rho : 0.19s CPU 0.18s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.27s WALL ( 333 calls) cegterg : 281.02s CPU 282.52s WALL ( 162 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.71s WALL ( 162 calls) addusdens : 1.15s CPU 1.14s WALL ( 18 calls) Called by *egterg: h_psi : 169.17s CPU 170.46s WALL ( 839 calls) s_psi : 8.78s CPU 8.79s WALL ( 839 calls) g_psi : 0.10s CPU 0.13s WALL ( 668 calls) cdiaghg : 89.06s CPU 89.25s WALL ( 830 calls) cegterg:over : 8.68s CPU 8.77s WALL ( 668 calls) cegterg:upda : 5.58s CPU 5.61s WALL ( 668 calls) cegterg:last : 2.60s CPU 2.55s WALL ( 171 calls) cdiaghg:chol : 2.97s CPU 2.95s WALL ( 830 calls) cdiaghg:inve : 2.62s CPU 2.58s WALL ( 830 calls) cdiaghg:para : 6.54s CPU 6.65s WALL ( 1660 calls) Called by h_psi: h_psi:vloc : 151.05s CPU 152.30s WALL ( 839 calls) h_psi:vnl : 17.87s CPU 17.94s WALL ( 839 calls) add_vuspsi : 8.39s CPU 8.41s WALL ( 839 calls) General routines calbec : 12.98s CPU 13.01s WALL ( 1001 calls) fft : 0.64s CPU 0.66s WALL ( 573 calls) ffts : 0.18s CPU 0.16s WALL ( 148 calls) fftw : 175.36s CPU 176.75s WALL ( 351700 calls) interpolate : 0.36s CPU 0.36s WALL ( 148 calls) Parallel routines fft_scatter : 138.34s CPU 139.23s WALL ( 352421 calls) PWSCF : 5m42.93s CPU 5m46.84s WALL This run was terminated on: 8:37:27 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=