Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:50:25 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 Cu.rel-pbe-dn-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 60 51 14 2224 1717 250 Max 61 52 15 2227 1737 253 Sum 4381 3679 1027 160279 124305 18129 bravais-lattice index = 14 lattice parameter (alat) = 16.3745 a.u. unit-cell volume = 2600.3148 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 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)= 16.374476 celldm(2)= 1.000000 celldm(3)= 0.683901 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 0.683901 ) 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 1.462200 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Cu 11.00 63.54600 Cu( 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 ) ( 0.3419504 ) 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 0.3655501), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7311002), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3655501), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7311002), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3655501), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7311002), 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: 160279 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 124305 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 444, 176) NL pseudopotentials 1.46 Mb ( 222, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2227) G-vector shells 0.01 Mb ( 1047) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.77 Mb ( 444, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 2.32 Mb ( 432, 2, 176) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 145.97172, renormalised to 146.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.8 secs total energy = -1153.37864104 Ry Harris-Foulkes estimate = -1154.13427632 Ry estimated scf accuracy < 0.96909532 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 6.2 total cpu time spent up to now is 40.6 secs total energy = -1152.58573815 Ry Harris-Foulkes estimate = -1155.54205549 Ry estimated scf accuracy < 12.40702374 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 5.8 total cpu time spent up to now is 56.0 secs total energy = -1153.77405737 Ry Harris-Foulkes estimate = -1154.07214455 Ry estimated scf accuracy < 1.13292454 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 2.1 total cpu time spent up to now is 63.5 secs total energy = -1153.89562171 Ry Harris-Foulkes estimate = -1153.91133472 Ry estimated scf accuracy < 0.02896761 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 6.3 total cpu time spent up to now is 80.5 secs total energy = -1153.91051719 Ry Harris-Foulkes estimate = -1153.92836218 Ry estimated scf accuracy < 0.05954689 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 3.2 total cpu time spent up to now is 89.4 secs total energy = -1153.91826687 Ry Harris-Foulkes estimate = -1153.92206769 Ry estimated scf accuracy < 0.01569581 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.4 total cpu time spent up to now is 96.4 secs total energy = -1153.91874563 Ry Harris-Foulkes estimate = -1153.91940770 Ry estimated scf accuracy < 0.00230790 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 4.0 total cpu time spent up to now is 107.2 secs total energy = -1153.91937502 Ry Harris-Foulkes estimate = -1153.91945375 Ry estimated scf accuracy < 0.00028973 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.1 total cpu time spent up to now is 116.1 secs total energy = -1153.91945457 Ry Harris-Foulkes estimate = -1153.91944835 Ry estimated scf accuracy < 0.00007447 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 4.1 total cpu time spent up to now is 125.0 secs total energy = -1153.91942658 Ry Harris-Foulkes estimate = -1153.91946647 Ry estimated scf accuracy < 0.00016240 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 2.7 total cpu time spent up to now is 132.7 secs total energy = -1153.91942593 Ry Harris-Foulkes estimate = -1153.91943421 Ry estimated scf accuracy < 0.00003739 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.2 total cpu time spent up to now is 141.5 secs total energy = -1153.91942863 Ry Harris-Foulkes estimate = -1153.91942985 Ry estimated scf accuracy < 0.00000512 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 4.8 total cpu time spent up to now is 153.0 secs total energy = -1153.91943069 Ry Harris-Foulkes estimate = -1153.91943073 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 5.2 total cpu time spent up to now is 163.4 secs total energy = -1153.91943073 Ry Harris-Foulkes estimate = -1153.91943074 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-11, avg # of iterations = 4.4 total cpu time spent up to now is 173.8 secs total energy = -1153.91943074 Ry Harris-Foulkes estimate = -1153.91943076 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-11, avg # of iterations = 2.0 total cpu time spent up to now is 181.0 secs total energy = -1153.91943073 Ry Harris-Foulkes estimate = -1153.91943074 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-11, avg # of iterations = 4.0 total cpu time spent up to now is 190.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15601 PWs) bands (ev): -6.6173 -6.6173 -6.6063 -6.6063 -6.6060 -6.6060 -6.5963 -6.5963 -6.5954 -6.5954 -6.5876 -6.5876 -6.5847 -6.5847 -6.5840 -6.5840 -6.5772 -6.5772 -6.5713 -6.5713 -6.5663 -6.5663 -6.5624 -6.5624 -4.1153 -4.1153 -4.1149 -4.1149 -4.1086 -4.1086 -4.1072 -4.1072 -4.1017 -4.1017 -4.0910 -4.0910 -4.0727 -4.0727 -4.0690 -4.0690 -4.0676 -4.0676 -4.0654 -4.0654 -4.0413 -4.0413 -4.0352 -4.0352 -4.0336 -4.0336 -4.0280 -4.0280 -4.0259 -4.0259 -3.9977 -3.9977 -3.9884 -3.9884 -3.9864 -3.9864 0.7750 0.7750 1.8839 1.8839 1.8917 1.8917 3.1003 3.1003 3.1063 3.1063 3.3698 3.3698 6.5093 6.5093 6.5373 6.5373 7.0989 7.0989 7.4641 7.4641 7.5048 7.5048 7.6635 7.6635 7.7349 7.7349 7.8181 7.8181 8.0159 8.0159 8.0668 8.0668 8.1290 8.1290 8.1817 8.1817 8.1900 8.1900 8.2635 8.2635 8.3740 8.3740 8.5410 8.5410 8.5668 8.5668 8.7016 8.7016 8.9309 8.9309 9.3170 9.3170 9.4349 9.4349 9.5615 9.5615 9.6343 9.6343 9.7548 9.7548 9.9539 9.9539 9.9874 9.9874 10.1349 10.1349 10.2976 10.2976 10.3135 10.3135 10.3221 10.3221 10.5146 10.5146 10.5683 10.5683 10.5856 10.5856 10.6283 10.6283 10.6829 10.6829 10.9971 10.9971 10.9994 10.9994 11.0429 11.0429 11.0553 11.0553 11.5953 11.5953 11.6452 11.6452 12.0379 12.0379 12.3038 12.3038 12.3446 12.3446 13.1426 13.1426 13.3581 13.3581 13.3772 13.3772 13.5577 13.5577 13.5587 13.5587 13.5587 13.5587 13.5760 13.5760 13.6362 13.6362 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 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 k = 0.0000 0.0000 0.3656 ( 15541 PWs) bands (ev): -6.6126 -6.6126 -6.6077 -6.6077 -6.6053 -6.6053 -6.5998 -6.5998 -6.5909 -6.5909 -6.5894 -6.5894 -6.5872 -6.5872 -6.5822 -6.5822 -6.5775 -6.5775 -6.5709 -6.5709 -6.5681 -6.5681 -6.5673 -6.5673 -4.1270 -4.1270 -4.1215 -4.1215 -4.1173 -4.1173 -4.1083 -4.1083 -4.1015 -4.1015 -4.0989 -4.0989 -4.0745 -4.0745 -4.0661 -4.0661 -4.0572 -4.0572 -4.0548 -4.0548 -4.0476 -4.0476 -4.0464 -4.0464 -4.0306 -4.0306 -4.0197 -4.0197 -4.0099 -4.0099 -3.9902 -3.9902 -3.9893 -3.9893 -3.9858 -3.9858 1.0536 1.0536 2.0716 2.0716 2.0776 2.0776 2.8228 2.8228 2.9754 2.9754 2.9795 2.9795 6.7485 6.7485 6.8789 6.8789 6.9945 6.9945 7.1999 7.1999 7.5472 7.5472 7.5643 7.5643 7.7721 7.7721 7.9157 7.9157 7.9772 7.9772 8.0722 8.0722 8.1315 8.1315 8.2449 8.2449 8.2671 8.2671 8.3233 8.3233 8.4105 8.4105 8.4986 8.4986 8.5251 8.5251 8.8746 8.8746 8.8987 8.8987 9.1032 9.1032 9.1499 9.1499 9.1697 9.1697 9.5315 9.5315 9.5929 9.5929 9.8374 9.8374 9.9088 9.9088 10.0420 10.0420 10.1152 10.1152 10.4130 10.4130 10.5347 10.5347 10.6636 10.6636 10.7527 10.7527 10.9017 10.9017 10.9089 10.9089 11.0624 11.0624 11.2413 11.2413 11.2540 11.2540 11.2557 11.2557 11.4587 11.4587 11.5395 11.5395 11.7314 11.7314 11.8023 11.8023 12.4606 12.4606 12.5537 12.5537 13.1709 13.1709 13.1804 13.1804 13.1824 13.1824 13.2743 13.2743 13.3388 13.3388 13.3616 13.3616 13.6209 13.6209 13.6821 13.6821 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 0.9728 0.9728 0.9335 0.9335 0.9255 0.9255 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 0.0000-0.7311 ( 15482 PWs) bands (ev): -6.6060 -6.6060 -6.6060 -6.6060 -6.6004 -6.6004 -6.6004 -6.6004 -6.5993 -6.5993 -6.5993 -6.5993 -6.5789 -6.5789 -6.5789 -6.5789 -6.5737 -6.5737 -6.5737 -6.5737 -6.5733 -6.5733 -6.5733 -6.5733 -4.1201 -4.1201 -4.1201 -4.1201 -4.1184 -4.1184 -4.1184 -4.1184 -4.1156 -4.1156 -4.1156 -4.1156 -4.0716 -4.0716 -4.0716 -4.0716 -4.0534 -4.0534 -4.0534 -4.0534 -4.0504 -4.0504 -4.0504 -4.0504 -4.0046 -4.0046 -4.0046 -4.0046 -3.9943 -3.9943 -3.9943 -3.9943 -3.9932 -3.9932 -3.9932 -3.9932 1.8243 1.8243 1.8243 1.8243 2.5444 2.5444 2.5444 2.5444 2.5454 2.5454 2.5454 2.5454 7.1646 7.1646 7.1646 7.1646 7.3174 7.3174 7.3174 7.3174 7.4452 7.4452 7.4452 7.4452 7.8232 7.8232 7.8232 7.8232 8.0781 8.0781 8.0781 8.0781 8.1124 8.1124 8.1124 8.1124 8.1888 8.1888 8.1888 8.1888 8.3490 8.3490 8.3490 8.3490 8.3585 8.3585 8.3585 8.3585 8.8530 8.8530 8.8530 8.8530 9.2425 9.2425 9.2425 9.2425 9.2725 9.2725 9.2725 9.2725 10.3121 10.3121 10.3121 10.3121 10.3379 10.3379 10.3379 10.3379 10.3679 10.3679 10.3679 10.3679 10.6505 10.6505 10.6505 10.6505 10.6775 10.6775 10.6775 10.6775 11.5745 11.5745 11.5745 11.5745 11.6084 11.6084 11.6084 11.6084 11.6147 11.6147 11.6147 11.6147 11.9499 11.9499 11.9499 11.9499 13.1607 13.1607 13.1608 13.1608 13.1996 13.1996 13.1997 13.1997 13.2298 13.2298 13.2298 13.2298 13.4475 13.4479 13.4481 13.4494 13.4798 13.4802 13.4872 13.5037 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15510 PWs) bands (ev): -6.6142 -6.6142 -6.6080 -6.6080 -6.6060 -6.6060 -6.5950 -6.5950 -6.5921 -6.5921 -6.5911 -6.5911 -6.5871 -6.5871 -6.5823 -6.5823 -6.5781 -6.5781 -6.5708 -6.5708 -6.5667 -6.5667 -6.5628 -6.5628 -4.1162 -4.1162 -4.1128 -4.1128 -4.1078 -4.1078 -4.1016 -4.1016 -4.1010 -4.1010 -4.0952 -4.0952 -4.0703 -4.0703 -4.0702 -4.0702 -4.0668 -4.0668 -4.0567 -4.0567 -4.0462 -4.0462 -4.0390 -4.0390 -4.0354 -4.0354 -4.0327 -4.0327 -4.0270 -4.0270 -3.9952 -3.9952 -3.9892 -3.9892 -3.9859 -3.9859 1.0067 1.0067 1.6081 1.6081 1.8336 1.8336 3.0007 3.0007 3.1601 3.1601 3.3867 3.3867 6.2008 6.2008 6.8568 6.8568 7.1856 7.1856 7.5634 7.5634 7.6645 7.6645 7.8481 7.8481 7.9075 7.9075 7.9316 7.9316 8.0425 8.0425 8.0569 8.0569 8.1132 8.1132 8.1995 8.1995 8.2378 8.2378 8.3410 8.3410 8.4264 8.4264 8.4577 8.4577 8.6354 8.6354 8.6645 8.6645 8.8639 8.8639 8.9121 8.9121 9.0883 9.0883 9.3057 9.3057 9.5404 9.5404 9.8147 9.8147 9.8641 9.8641 9.9558 9.9558 9.9941 9.9941 10.3860 10.3860 10.4271 10.4271 10.4650 10.4650 10.5223 10.5223 10.6129 10.6129 10.6540 10.6540 10.6786 10.6786 10.6856 10.6856 10.9057 10.9057 11.0071 11.0071 11.1458 11.1458 11.2288 11.2288 11.2686 11.2686 11.9937 11.9937 12.2130 12.2130 12.3535 12.3535 12.5947 12.5947 13.0337 13.0337 13.1485 13.1485 13.1929 13.1929 13.2376 13.2376 13.3444 13.3444 13.4117 13.4117 13.4703 13.4703 13.5967 13.5967 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 1.0000 1.0000 0.9889 0.9889 0.8280 0.8280 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 0.3656 ( 15530 PWs) bands (ev): -6.6112 -6.6112 -6.6074 -6.6074 -6.6063 -6.6063 -6.5979 -6.5979 -6.5920 -6.5920 -6.5895 -6.5895 -6.5871 -6.5871 -6.5824 -6.5824 -6.5788 -6.5788 -6.5712 -6.5712 -6.5689 -6.5689 -6.5660 -6.5660 -4.1242 -4.1242 -4.1210 -4.1210 -4.1186 -4.1186 -4.1067 -4.1067 -4.1041 -4.1041 -4.0982 -4.0982 -4.0726 -4.0726 -4.0671 -4.0671 -4.0590 -4.0590 -4.0539 -4.0539 -4.0498 -4.0498 -4.0455 -4.0455 -4.0280 -4.0280 -4.0199 -4.0199 -4.0123 -4.0123 -3.9906 -3.9906 -3.9885 -3.9885 -3.9859 -3.9859 1.2732 1.2732 1.8261 1.8261 2.0183 2.0183 2.8967 2.8967 2.9008 2.9008 2.9851 2.9851 6.1780 6.1780 7.0164 7.0164 7.0678 7.0678 7.3178 7.3178 7.5328 7.5328 7.6872 7.6872 7.8529 7.8529 8.0067 8.0067 8.0978 8.0978 8.1714 8.1714 8.2193 8.2193 8.2587 8.2587 8.3223 8.3223 8.3985 8.3985 8.5008 8.5008 8.5394 8.5394 8.6398 8.6398 8.7195 8.7195 8.9178 8.9178 9.0099 9.0099 9.1721 9.1721 9.3315 9.3315 9.4611 9.4611 9.5850 9.5850 9.7882 9.7882 9.8456 9.8456 10.1669 10.1669 10.1933 10.1933 10.2850 10.2850 10.3980 10.3980 10.5675 10.5675 10.6073 10.6073 10.9338 10.9338 10.9803 10.9803 11.0402 11.0402 11.2115 11.2115 11.3024 11.3024 11.3276 11.3276 11.4255 11.4255 11.6400 11.6400 11.7915 11.7915 12.1886 12.1886 12.2705 12.2705 12.4800 12.4800 12.7278 12.7278 13.0105 13.0105 13.0946 13.0946 13.2012 13.2012 13.2188 13.2188 13.3870 13.3870 13.4828 13.4828 13.5804 13.5804 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 0.9969 0.9969 0.2864 0.2864 0.0590 0.0590 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 0.3849-0.7311 ( 15528 PWs) bands (ev): -6.6053 -6.6053 -6.6053 -6.6053 -6.6016 -6.6016 -6.6013 -6.6013 -6.5994 -6.5994 -6.5992 -6.5992 -6.5775 -6.5775 -6.5774 -6.5774 -6.5753 -6.5753 -6.5744 -6.5744 -6.5737 -6.5737 -6.5728 -6.5728 -4.1217 -4.1217 -4.1215 -4.1215 -4.1174 -4.1174 -4.1169 -4.1169 -4.1165 -4.1165 -4.1159 -4.1159 -4.0691 -4.0691 -4.0682 -4.0682 -4.0587 -4.0587 -4.0561 -4.0561 -4.0504 -4.0504 -4.0489 -4.0489 -4.0016 -4.0016 -4.0014 -4.0014 -3.9966 -3.9966 -3.9962 -3.9962 -3.9929 -3.9929 -3.9927 -3.9927 2.0004 2.0004 2.0004 2.0004 2.3863 2.3863 2.3864 2.3864 2.4949 2.4949 2.4951 2.4951 6.6056 6.6056 6.6110 6.6110 7.1293 7.1293 7.1427 7.1427 7.7709 7.7709 7.7717 7.7717 8.0490 8.0490 8.0603 8.0603 8.0869 8.0869 8.0948 8.0948 8.2308 8.2308 8.2564 8.2564 8.2940 8.2940 8.2948 8.2948 8.3896 8.3896 8.4263 8.4263 8.5889 8.5889 8.6359 8.6359 8.8756 8.8756 8.9152 8.9152 9.2272 9.2272 9.3231 9.3231 9.4080 9.4080 9.4397 9.4397 9.8842 9.8842 9.9795 9.9795 10.2312 10.2312 10.2714 10.2714 10.4426 10.4426 10.4478 10.4478 10.7785 10.7785 10.7914 10.7914 10.8775 10.8775 10.9185 10.9185 11.2808 11.2808 11.3024 11.3024 11.5732 11.5732 11.5794 11.5794 11.9395 11.9395 11.9662 11.9662 12.0448 12.0448 12.0551 12.0551 12.5115 12.5115 12.5451 12.5451 12.8259 12.8259 12.8286 12.8286 12.8783 12.8783 12.9439 12.9439 13.2172 13.2172 13.2245 13.2245 13.2701 13.2701 13.2732 13.2732 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 0.6615 0.6615 0.2860 0.2860 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 = 0.3333 0.5774-0.0000 ( 15522 PWs) bands (ev): -6.6115 -6.6115 -6.6096 -6.6096 -6.6066 -6.6066 -6.5968 -6.5968 -6.5906 -6.5906 -6.5893 -6.5893 -6.5862 -6.5862 -6.5816 -6.5816 -6.5811 -6.5811 -6.5706 -6.5706 -6.5667 -6.5667 -6.5635 -6.5635 -4.1176 -4.1176 -4.1107 -4.1107 -4.1074 -4.1074 -4.1013 -4.1013 -4.0978 -4.0978 -4.0975 -4.0975 -4.0711 -4.0711 -4.0677 -4.0677 -4.0651 -4.0651 -4.0548 -4.0548 -4.0472 -4.0472 -4.0429 -4.0429 -4.0345 -4.0345 -4.0338 -4.0338 -4.0301 -4.0301 -3.9943 -3.9943 -3.9895 -3.9895 -3.9858 -3.9858 1.3244 1.3244 1.3282 1.3282 1.7414 1.7414 2.9031 2.9031 3.3146 3.3146 3.3182 3.3182 6.1482 6.1482 7.3237 7.3237 7.3397 7.3397 7.3765 7.3765 7.5134 7.5134 7.8168 7.8168 7.8715 7.8715 7.9322 7.9322 8.0195 8.0195 8.0340 8.0340 8.1446 8.1446 8.2053 8.2053 8.2173 8.2173 8.3261 8.3261 8.3900 8.3900 8.4466 8.4466 8.6878 8.6878 8.6992 8.6992 8.7070 8.7070 8.9033 8.9033 9.3161 9.3161 9.3908 9.3908 9.3960 9.3960 9.7470 9.7470 9.9275 9.9275 9.9544 9.9544 9.9929 9.9929 10.3073 10.3073 10.4633 10.4633 10.4804 10.4804 10.5073 10.5073 10.6550 10.6550 10.6605 10.6605 10.6692 10.6692 10.6923 10.6923 10.7439 10.7439 11.0049 11.0049 11.0073 11.0073 11.1128 11.1128 11.9642 11.9642 11.9796 11.9796 12.2604 12.2604 12.3197 12.3197 12.7685 12.7685 12.8411 12.8411 12.8654 12.8654 13.1669 13.1669 13.2586 13.2586 13.4201 13.4201 13.5611 13.5611 13.5754 13.5754 13.7520 13.7534 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 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 k = 0.3333 0.5774 0.3656 ( 15513 PWs) bands (ev): -6.6093 -6.6093 -6.6091 -6.6091 -6.6063 -6.6063 -6.5980 -6.5980 -6.5912 -6.5912 -6.5903 -6.5903 -6.5836 -6.5836 -6.5827 -6.5827 -6.5819 -6.5819 -6.5718 -6.5718 -6.5687 -6.5687 -6.5658 -6.5658 -4.1219 -4.1219 -4.1208 -4.1208 -4.1203 -4.1203 -4.1077 -4.1077 -4.1032 -4.1032 -4.0987 -4.0987 -4.0730 -4.0730 -4.0639 -4.0639 -4.0599 -4.0599 -4.0539 -4.0539 -4.0529 -4.0529 -4.0445 -4.0445 -4.0255 -4.0255 -4.0213 -4.0213 -4.0133 -4.0133 -3.9907 -3.9907 -3.9887 -3.9887 -3.9857 -3.9857 1.5703 1.5703 1.5736 1.5736 1.9315 1.9315 2.8059 2.8059 2.9876 2.9876 2.9893 2.9893 6.0655 6.0655 7.1079 7.1079 7.1254 7.1254 7.3300 7.3300 7.5263 7.5263 7.6022 7.6022 7.8255 7.8255 7.9861 7.9861 8.0159 8.0159 8.1313 8.1313 8.2281 8.2281 8.3131 8.3131 8.3325 8.3325 8.3865 8.3865 8.4672 8.4672 8.5481 8.5481 8.7644 8.7644 8.9040 8.9040 9.0306 9.0306 9.1575 9.1575 9.3355 9.3355 9.3705 9.3705 9.4819 9.4819 9.5120 9.5120 9.7056 9.7056 9.8040 9.8040 9.9431 9.9431 10.1997 10.1997 10.2488 10.2488 10.5083 10.5083 10.6711 10.6711 10.7263 10.7263 10.7428 10.7428 11.0168 11.0168 11.0340 11.0340 11.0651 11.0651 11.2525 11.2525 11.3071 11.3071 11.5860 11.5860 11.6429 11.6429 11.6517 11.6517 12.4311 12.4311 12.4761 12.4761 12.4790 12.4790 12.6411 12.6411 12.9526 12.9526 13.0106 13.0106 13.0444 13.0444 13.0518 13.0518 13.2337 13.2337 13.6079 13.6079 13.6565 13.6566 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 0.9401 0.9401 0.2205 0.2205 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 0.5774-0.7311 ( 15504 PWs) bands (ev): -6.6051 -6.6051 -6.6051 -6.6051 -6.6013 -6.6013 -6.6013 -6.6013 -6.5998 -6.5998 -6.5998 -6.5998 -6.5767 -6.5767 -6.5767 -6.5767 -6.5753 -6.5753 -6.5753 -6.5753 -6.5733 -6.5733 -6.5733 -6.5733 -4.1217 -4.1217 -4.1217 -4.1217 -4.1171 -4.1171 -4.1171 -4.1171 -4.1166 -4.1166 -4.1166 -4.1166 -4.0682 -4.0682 -4.0682 -4.0682 -4.0563 -4.0563 -4.0563 -4.0563 -4.0512 -4.0512 -4.0512 -4.0512 -3.9993 -3.9993 -3.9993 -3.9993 -3.9975 -3.9975 -3.9975 -3.9975 -3.9932 -3.9932 -3.9932 -3.9932 2.2295 2.2295 2.2295 2.2295 2.2313 2.2313 2.2313 2.2313 2.4019 2.4019 2.4019 2.4019 6.4544 6.4544 6.4544 6.4544 7.3570 7.3570 7.3570 7.3570 7.4289 7.4289 7.4289 7.4289 8.0775 8.0775 8.0775 8.0775 8.1140 8.1140 8.1140 8.1140 8.2787 8.2787 8.2787 8.2787 8.3527 8.3527 8.3527 8.3527 8.3935 8.3935 8.3935 8.3935 8.8699 8.8699 8.8699 8.8699 9.1402 9.1402 9.1402 9.1402 9.2158 9.2158 9.2158 9.2158 9.4273 9.4273 9.4273 9.4273 10.0606 10.0606 10.0606 10.0606 10.0674 10.0674 10.0674 10.0674 10.4634 10.4634 10.4634 10.4634 10.9414 10.9414 10.9414 10.9414 10.9458 10.9458 10.9458 10.9458 11.0317 11.0317 11.0317 11.0317 11.7099 11.7099 11.7099 11.7099 11.7158 11.7158 11.7158 11.7158 12.1211 12.1211 12.1211 12.1211 12.6822 12.6822 12.6822 12.6822 12.7406 12.7406 12.7406 12.7406 12.7456 12.7456 12.7456 12.7456 13.1132 13.1132 13.1132 13.1132 13.2702 13.2703 13.2706 13.2708 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 0.0000 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 the Fermi energy is 11.2900 ev ! total energy = -1153.91943074 Ry Harris-Foulkes estimate = -1153.91943074 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -328.88939212 Ry hartree contribution = 289.59759508 Ry xc contribution = -348.86936492 Ry ewald contribution = -765.75688129 Ry smearing contrib. (-TS) = -0.00138747 Ry convergence has been achieved in 17 iterations Writing output data file Zr5CuPb3.save init_run : 4.99s CPU 5.17s WALL ( 1 calls) electrons : 180.76s CPU 182.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.53s CPU 4.63s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 158.31s CPU 159.56s WALL ( 18 calls) sum_band : 20.05s CPU 20.30s WALL ( 18 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.09s CPU 0.11s WALL ( 18 calls) newd : 2.17s CPU 2.21s WALL ( 18 calls) mix_rho : 0.11s CPU 0.11s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 333 calls) cegterg : 154.40s CPU 155.58s WALL ( 162 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.70s WALL ( 162 calls) addusdens : 1.09s CPU 1.09s WALL ( 18 calls) Called by *egterg: h_psi : 91.61s CPU 92.77s WALL ( 780 calls) s_psi : 9.33s CPU 9.37s WALL ( 780 calls) g_psi : 0.16s CPU 0.14s WALL ( 609 calls) cdiaghg : 38.94s CPU 39.06s WALL ( 762 calls) cegterg:over : 7.16s CPU 7.18s WALL ( 609 calls) cegterg:upda : 5.08s CPU 5.11s WALL ( 609 calls) cegterg:last : 2.17s CPU 2.20s WALL ( 168 calls) cdiaghg:chol : 1.98s CPU 2.06s WALL ( 762 calls) cdiaghg:inve : 1.68s CPU 1.65s WALL ( 762 calls) cdiaghg:para : 3.26s CPU 3.19s WALL ( 1524 calls) Called by h_psi: h_psi:vloc : 73.96s CPU 75.03s WALL ( 780 calls) h_psi:vnl : 17.49s CPU 17.55s WALL ( 780 calls) add_vuspsi : 9.08s CPU 9.06s WALL ( 780 calls) General routines calbec : 11.50s CPU 11.60s WALL ( 942 calls) fft : 0.28s CPU 0.31s WALL ( 552 calls) ffts : 0.06s CPU 0.07s WALL ( 144 calls) fftw : 84.36s CPU 85.53s WALL ( 369508 calls) interpolate : 0.15s CPU 0.15s WALL ( 144 calls) Parallel routines fft_scatter : 46.67s CPU 46.80s WALL ( 370204 calls) PWSCF : 3m12.11s CPU 3m16.78s WALL This run was terminated on: 15:53:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=