Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 111 105 29 3881 3549 519 Max 112 106 30 3884 3566 523 Sum 4021 3793 1045 139793 127959 18771 bravais-lattice index = 14 lattice parameter (alat) = 16.5672 a.u. unit-cell volume = 2679.4126 (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 = 212.0000 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)= 16.567228 celldm(2)= 1.000000 celldm(3)= 0.680392 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 0.680392 ) 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 1.469740 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Ag 11.00 107.86820 Ag( 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 ) ( 0.3401962 ) 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 0.3674350), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7348701), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3674350), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7348701), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3674350), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7348701), 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: 139793 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 127959 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.48 Mb ( 924, 176) NL pseudopotentials 3.05 Mb ( 462, 432) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3883) G-vector shells 0.01 Mb ( 1676) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.93 Mb ( 924, 704) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 2.32 Mb ( 432, 2, 176) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 145.97138, renormalised to 146.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 75.4 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 = 4.41E-04, avg # of iterations = 2.3 total cpu time spent up to now is 30.9 secs total energy = -1076.70248046 Ry Harris-Foulkes estimate = -1077.22180229 Ry estimated scf accuracy < 0.69541541 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 7.0 total cpu time spent up to now is 55.8 secs total energy = -1076.10185881 Ry Harris-Foulkes estimate = -1077.96123909 Ry estimated scf accuracy < 7.68016816 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 5.9 total cpu time spent up to now is 76.9 secs total energy = -1076.90673623 Ry Harris-Foulkes estimate = -1077.18481463 Ry estimated scf accuracy < 1.25140402 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 2.8 total cpu time spent up to now is 88.0 secs total energy = -1077.02630678 Ry Harris-Foulkes estimate = -1077.03792204 Ry estimated scf accuracy < 0.02721139 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 6.8 total cpu time spent up to now is 112.1 secs total energy = -1077.03985906 Ry Harris-Foulkes estimate = -1077.04774072 Ry estimated scf accuracy < 0.02428600 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 2.4 total cpu time spent up to now is 122.9 secs total energy = -1077.04218151 Ry Harris-Foulkes estimate = -1077.04319566 Ry estimated scf accuracy < 0.00470827 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-06, avg # of iterations = 6.2 total cpu time spent up to now is 138.5 secs total energy = -1077.04296662 Ry Harris-Foulkes estimate = -1077.04302110 Ry estimated scf accuracy < 0.00016573 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 5.3 total cpu time spent up to now is 156.5 secs total energy = -1077.04304014 Ry Harris-Foulkes estimate = -1077.04305329 Ry estimated scf accuracy < 0.00005004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 3.4 total cpu time spent up to now is 167.6 secs total energy = -1077.04304735 Ry Harris-Foulkes estimate = -1077.04304763 Ry estimated scf accuracy < 0.00000108 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-10, avg # of iterations = 5.6 total cpu time spent up to now is 189.2 secs total energy = -1077.04304815 Ry Harris-Foulkes estimate = -1077.04304837 Ry estimated scf accuracy < 0.00000096 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 2.7 total cpu time spent up to now is 199.3 secs total energy = -1077.04304818 Ry Harris-Foulkes estimate = -1077.04304821 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-11, avg # of iterations = 5.0 total cpu time spent up to now is 214.7 secs total energy = -1077.04304822 Ry Harris-Foulkes estimate = -1077.04304822 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 2.7 total cpu time spent up to now is 225.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16123 PWs) bands (ev): -6.4566 -6.4566 -6.4485 -6.4485 -6.4458 -6.4458 -6.4447 -6.4447 -6.4408 -6.4408 -6.4332 -6.4332 -6.4328 -6.4328 -6.4323 -6.4323 -6.4307 -6.4307 -6.4231 -6.4231 -6.4219 -6.4219 -6.4170 -6.4170 -3.9484 -3.9484 -3.9440 -3.9440 -3.9412 -3.9412 -3.9412 -3.9412 -3.9398 -3.9398 -3.9294 -3.9294 -3.9119 -3.9119 -3.9103 -3.9103 -3.9026 -3.9026 -3.9019 -3.9019 -3.8844 -3.8844 -3.8834 -3.8834 -3.8833 -3.8833 -3.8821 -3.8821 -3.8759 -3.8759 -3.8605 -3.8605 -3.8455 -3.8455 -3.8451 -3.8451 1.0922 1.0922 2.2342 2.2342 2.2345 2.2345 3.0377 3.0377 3.0423 3.0423 3.3568 3.3568 5.0320 5.0320 5.2949 5.2949 5.4239 5.4239 5.7716 5.7716 5.9349 5.9349 6.1850 6.1850 6.1883 6.1883 6.5162 6.5162 6.5496 6.5496 6.7092 6.7092 6.8204 6.8204 6.8385 6.8385 7.5461 7.5461 7.6882 7.6882 8.0610 8.0610 8.1273 8.1273 8.6750 8.6750 8.6774 8.6774 9.0625 9.0625 9.3426 9.3426 9.4346 9.4346 9.6169 9.6169 9.6959 9.6959 9.7693 9.7693 9.8964 9.8964 10.0134 10.0134 10.1393 10.1393 10.3153 10.3153 10.3321 10.3321 10.3502 10.3502 10.5793 10.5793 10.5959 10.5959 10.6531 10.6531 10.7534 10.7534 10.8089 10.8089 11.0995 11.0995 11.1142 11.1142 11.1216 11.1216 11.1221 11.1221 11.7362 11.7362 11.7730 11.7730 11.9777 11.9777 12.3548 12.3548 12.4138 12.4138 13.1090 13.1090 13.2217 13.2217 13.2374 13.2374 13.3312 13.3312 13.5477 13.5477 13.5697 13.5697 13.5846 13.5847 13.6202 13.6203 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 0.3674 ( 15997 PWs) bands (ev): -6.4531 -6.4531 -6.4491 -6.4491 -6.4451 -6.4451 -6.4424 -6.4424 -6.4418 -6.4418 -6.4360 -6.4360 -6.4355 -6.4355 -6.4306 -6.4306 -6.4280 -6.4280 -6.4224 -6.4224 -6.4223 -6.4223 -6.4206 -6.4206 -3.9485 -3.9485 -3.9446 -3.9446 -3.9400 -3.9400 -3.9395 -3.9395 -3.9318 -3.9318 -3.9300 -3.9300 -3.9122 -3.9122 -3.9066 -3.9066 -3.9058 -3.9058 -3.9021 -3.9021 -3.8954 -3.8954 -3.8938 -3.8938 -3.8818 -3.8818 -3.8728 -3.8728 -3.8705 -3.8705 -3.8544 -3.8544 -3.8512 -3.8512 -3.8507 -3.8507 1.3564 1.3564 2.3948 2.3948 2.3961 2.3961 2.9333 2.9333 3.0045 3.0045 3.0087 3.0087 5.2903 5.2903 5.4134 5.4134 5.5300 5.5300 5.7590 5.7590 5.9452 5.9452 6.1457 6.1457 6.1918 6.1918 6.4116 6.4116 6.4459 6.4459 6.5386 6.5386 6.9104 6.9104 7.1603 7.1603 7.2212 7.2212 7.4444 7.4444 7.9056 7.9056 7.9872 7.9872 8.4467 8.4467 8.5393 8.5393 9.0490 9.0490 9.0977 9.0977 9.2468 9.2468 9.3090 9.3090 9.5745 9.5745 9.6433 9.6433 9.9605 9.9605 9.9874 9.9874 10.0532 10.0532 10.1470 10.1470 10.6151 10.6151 10.6677 10.6677 10.6870 10.6870 10.7915 10.7915 11.0408 11.0408 11.0412 11.0412 11.1740 11.1740 11.3028 11.3028 11.3321 11.3321 11.3595 11.3595 11.4498 11.4498 11.5977 11.5977 11.8525 11.8525 11.9112 11.9112 12.6620 12.6620 12.7586 12.7586 13.0335 13.0335 13.1271 13.1271 13.1328 13.1328 13.2586 13.2586 13.3205 13.3205 13.3535 13.3535 13.6205 13.6205 13.6977 13.6977 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 0.9991 0.9991 0.9923 0.9923 0.9450 0.9450 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7349 ( 15962 PWs) bands (ev): -6.4469 -6.4469 -6.4469 -6.4469 -6.4444 -6.4444 -6.4444 -6.4444 -6.4426 -6.4426 -6.4426 -6.4426 -6.4305 -6.4305 -6.4305 -6.4305 -6.4256 -6.4256 -6.4256 -6.4256 -6.4237 -6.4237 -6.4237 -6.4237 -3.9397 -3.9397 -3.9397 -3.9397 -3.9349 -3.9349 -3.9349 -3.9349 -3.9318 -3.9318 -3.9318 -3.9318 -3.9161 -3.9161 -3.9161 -3.9161 -3.9099 -3.9099 -3.9099 -3.9099 -3.9014 -3.9014 -3.9014 -3.9014 -3.8659 -3.8659 -3.8659 -3.8659 -3.8602 -3.8602 -3.8602 -3.8602 -3.8566 -3.8566 -3.8566 -3.8566 2.0698 2.0698 2.0698 2.0698 2.7597 2.7597 2.7597 2.7597 2.7626 2.7626 2.7626 2.7626 5.6450 5.6450 5.6450 5.6450 5.6982 5.6982 5.6982 5.6982 6.1229 6.1229 6.1229 6.1229 6.1249 6.1249 6.1249 6.1249 6.2407 6.2407 6.2407 6.2407 7.3504 7.3504 7.3504 7.3504 7.3672 7.3672 7.3672 7.3672 7.5786 7.5786 7.5786 7.5786 8.0978 8.0978 8.0978 8.0978 8.7833 8.7833 8.7833 8.7833 9.2875 9.2875 9.2875 9.2875 9.3949 9.3949 9.3949 9.3949 10.3667 10.3667 10.3667 10.3667 10.3731 10.3731 10.3731 10.3731 10.5478 10.5478 10.5478 10.5478 10.7924 10.7924 10.7924 10.7924 10.8064 10.8064 10.8064 10.8064 11.6823 11.6823 11.6823 11.6823 11.6846 11.6846 11.6846 11.6846 11.6982 11.6982 11.6982 11.6982 12.0599 12.0599 12.0599 12.0599 13.1419 13.1419 13.1419 13.1419 13.3284 13.3284 13.3284 13.3284 13.3732 13.3732 13.3732 13.3732 13.4756 13.4756 13.4756 13.4756 13.4785 13.4786 13.4787 13.4789 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 ( 16006 PWs) bands (ev): -6.4531 -6.4531 -6.4469 -6.4469 -6.4450 -6.4450 -6.4443 -6.4443 -6.4402 -6.4402 -6.4388 -6.4388 -6.4354 -6.4354 -6.4317 -6.4317 -6.4294 -6.4294 -6.4234 -6.4234 -6.4213 -6.4213 -6.4173 -6.4173 -3.9457 -3.9457 -3.9447 -3.9447 -3.9398 -3.9398 -3.9392 -3.9392 -3.9350 -3.9350 -3.9319 -3.9319 -3.9106 -3.9106 -3.9074 -3.9074 -3.9066 -3.9066 -3.8960 -3.8960 -3.8935 -3.8935 -3.8880 -3.8880 -3.8856 -3.8856 -3.8792 -3.8792 -3.8764 -3.8764 -3.8571 -3.8571 -3.8487 -3.8487 -3.8447 -3.8447 1.3395 1.3395 1.9426 1.9426 2.1744 2.1744 2.9193 2.9193 3.1129 3.1129 3.3263 3.3263 5.0093 5.0093 5.3488 5.3488 5.5071 5.5071 5.7572 5.7572 5.9540 5.9540 6.1846 6.1846 6.1912 6.1912 6.4953 6.4953 6.5555 6.5555 6.7167 6.7167 6.7308 6.7308 7.1752 7.1752 7.5392 7.5392 7.9665 7.9665 8.2280 8.2280 8.2444 8.2444 8.5337 8.5337 8.6329 8.6329 8.9783 8.9783 9.0280 9.0280 9.1170 9.1170 9.4753 9.4753 9.6355 9.6355 9.8524 9.8524 9.9426 9.9426 10.0043 10.0043 10.0926 10.0926 10.2952 10.2952 10.4070 10.4070 10.4558 10.4558 10.5939 10.5939 10.6515 10.6515 10.6679 10.6679 10.7130 10.7130 10.7932 10.7932 10.9477 10.9477 11.0359 11.0359 11.2534 11.2534 11.2598 11.2598 11.4015 11.4015 12.1038 12.1038 12.3622 12.3622 12.4920 12.4920 12.6501 12.6501 13.0225 13.0225 13.0509 13.0509 13.1886 13.1886 13.1985 13.1985 13.2774 13.2774 13.3102 13.3102 13.3512 13.3512 13.4486 13.4486 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 0.4397 0.4397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3674 ( 15982 PWs) bands (ev): -6.4515 -6.4515 -6.4474 -6.4474 -6.4463 -6.4463 -6.4447 -6.4447 -6.4391 -6.4391 -6.4374 -6.4374 -6.4357 -6.4357 -6.4307 -6.4307 -6.4289 -6.4289 -6.4243 -6.4243 -6.4215 -6.4215 -6.4194 -6.4194 -3.9467 -3.9467 -3.9449 -3.9449 -3.9401 -3.9401 -3.9372 -3.9372 -3.9336 -3.9336 -3.9273 -3.9273 -3.9148 -3.9148 -3.9107 -3.9107 -3.9049 -3.9049 -3.8997 -3.8997 -3.8966 -3.8966 -3.8952 -3.8952 -3.8796 -3.8796 -3.8742 -3.8742 -3.8682 -3.8682 -3.8540 -3.8540 -3.8527 -3.8527 -3.8508 -3.8508 1.5889 1.5889 2.1398 2.1398 2.3317 2.3317 2.9093 2.9093 2.9791 2.9791 3.0417 3.0417 5.2730 5.2730 5.4647 5.4647 5.5888 5.5888 5.7056 5.7056 5.9676 5.9676 6.1125 6.1125 6.1494 6.1494 6.3739 6.3739 6.4347 6.4347 6.5145 6.5145 6.5655 6.5655 7.2564 7.2564 7.3087 7.3087 7.6492 7.6492 7.9610 7.9610 8.2708 8.2708 8.5018 8.5018 8.7283 8.7283 9.0073 9.0073 9.1375 9.1375 9.2948 9.2948 9.4024 9.4024 9.5663 9.5663 9.6999 9.6999 9.8488 9.8488 9.9331 9.9331 10.2254 10.2254 10.2561 10.2561 10.3446 10.3446 10.5109 10.5109 10.6013 10.6013 10.6417 10.6417 11.0191 11.0191 11.0796 11.0796 11.1278 11.1278 11.2771 11.2771 11.4004 11.4004 11.4359 11.4359 11.5581 11.5581 11.7275 11.7275 11.7994 11.7994 12.3256 12.3256 12.3948 12.3948 12.4754 12.4754 12.7976 12.7976 12.9850 12.9850 13.0947 13.0947 13.1364 13.1364 13.1876 13.1876 13.4549 13.4549 13.4969 13.4969 13.6098 13.6098 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 0.4585 0.4585 0.0589 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7349 ( 16004 PWs) bands (ev): -6.4479 -6.4479 -6.4476 -6.4476 -6.4453 -6.4453 -6.4447 -6.4447 -6.4426 -6.4426 -6.4420 -6.4420 -6.4286 -6.4286 -6.4285 -6.4285 -6.4267 -6.4267 -6.4253 -6.4253 -6.4246 -6.4246 -6.4234 -6.4234 -3.9395 -3.9395 -3.9380 -3.9380 -3.9374 -3.9374 -3.9366 -3.9366 -3.9329 -3.9329 -3.9324 -3.9324 -3.9181 -3.9181 -3.9178 -3.9178 -3.9093 -3.9093 -3.9084 -3.9084 -3.9005 -3.9005 -3.8998 -3.8998 -3.8638 -3.8638 -3.8637 -3.8637 -3.8606 -3.8606 -3.8604 -3.8604 -3.8566 -3.8566 -3.8564 -3.8564 2.2459 2.2459 2.2461 2.2461 2.6088 2.6088 2.6107 2.6107 2.7059 2.7059 2.7076 2.7076 5.6528 5.6528 5.6628 5.6628 5.6844 5.6844 5.6980 5.6980 6.0965 6.0965 6.1090 6.1090 6.1393 6.1393 6.1672 6.1672 6.2032 6.2032 6.2136 6.2136 6.7024 6.7024 6.7028 6.7028 7.2743 7.2743 7.2772 7.2772 8.1165 8.1165 8.1450 8.1450 8.6672 8.6672 8.6930 8.6930 8.8573 8.8573 8.9196 8.9196 9.3066 9.3066 9.3824 9.3824 9.4954 9.4954 9.5553 9.5553 9.9419 9.9419 10.0554 10.0554 10.2826 10.2826 10.3396 10.3396 10.4906 10.4906 10.5046 10.5046 10.9108 10.9108 10.9112 10.9112 11.0084 11.0084 11.0358 11.0358 11.4040 11.4040 11.4137 11.4137 11.6626 11.6626 11.6699 11.6699 12.0332 12.0332 12.0467 12.0467 12.1628 12.1628 12.1749 12.1749 12.5931 12.5931 12.6150 12.6150 12.8763 12.8763 12.8788 12.8788 12.9216 12.9216 12.9882 12.9882 13.2291 13.2291 13.2390 13.2390 13.2655 13.2655 13.2720 13.2720 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 0.3946 0.3946 0.2423 0.2423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15984 PWs) bands (ev): -6.4500 -6.4500 -6.4487 -6.4487 -6.4454 -6.4454 -6.4447 -6.4447 -6.4388 -6.4388 -6.4370 -6.4370 -6.4352 -6.4352 -6.4325 -6.4325 -6.4322 -6.4322 -6.4237 -6.4237 -6.4203 -6.4203 -6.4181 -6.4181 -3.9480 -3.9480 -3.9417 -3.9417 -3.9391 -3.9391 -3.9367 -3.9367 -3.9353 -3.9353 -3.9313 -3.9313 -3.9106 -3.9106 -3.9097 -3.9097 -3.9015 -3.9015 -3.8970 -3.8970 -3.8941 -3.8941 -3.8918 -3.8918 -3.8831 -3.8831 -3.8816 -3.8816 -3.8777 -3.8777 -3.8548 -3.8548 -3.8510 -3.8510 -3.8447 -3.8447 1.6839 1.6839 1.6864 1.6864 2.0147 2.0147 2.8481 2.8481 3.2400 3.2400 3.2483 3.2483 5.0001 5.0001 5.4134 5.4134 5.5283 5.5283 5.7550 5.7550 5.9764 5.9764 6.1871 6.1871 6.1951 6.1951 6.4935 6.4935 6.5579 6.5579 6.7196 6.7196 6.7449 6.7449 7.5210 7.5210 7.5604 7.5604 7.7992 7.7992 7.8481 7.8481 8.4385 8.4385 8.4813 8.4813 8.5290 8.5290 8.8511 8.8511 9.1409 9.1409 9.5162 9.5162 9.5309 9.5309 9.5685 9.5685 9.7432 9.7432 9.9663 9.9663 10.0000 10.0000 10.0039 10.0039 10.2728 10.2728 10.3759 10.3759 10.4174 10.4174 10.5207 10.5207 10.6590 10.6590 10.7130 10.7130 10.7589 10.7589 10.7700 10.7700 10.8309 10.8309 11.0370 11.0370 11.0674 11.0674 11.2073 11.2073 12.0809 12.0809 12.1066 12.1066 12.3870 12.3870 12.4283 12.4283 12.8136 12.8136 12.8448 12.8448 12.8974 12.8974 13.0937 13.0937 13.1880 13.1880 13.4122 13.4122 13.4270 13.4270 13.4406 13.4406 13.5452 13.5452 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 0.3674 ( 16014 PWs) bands (ev): -6.4495 -6.4495 -6.4492 -6.4492 -6.4465 -6.4465 -6.4452 -6.4452 -6.4386 -6.4386 -6.4363 -6.4363 -6.4335 -6.4335 -6.4323 -6.4323 -6.4305 -6.4305 -6.4251 -6.4251 -6.4212 -6.4212 -6.4191 -6.4191 -3.9464 -3.9464 -3.9444 -3.9444 -3.9403 -3.9403 -3.9363 -3.9363 -3.9350 -3.9350 -3.9252 -3.9252 -3.9172 -3.9172 -3.9098 -3.9098 -3.9039 -3.9039 -3.8993 -3.8993 -3.8990 -3.8990 -3.8949 -3.8949 -3.8778 -3.8778 -3.8757 -3.8757 -3.8669 -3.8669 -3.8544 -3.8544 -3.8536 -3.8536 -3.8507 -3.8507 1.9083 1.9083 1.9105 1.9105 2.1899 2.1899 2.8245 2.8245 3.0486 3.0486 3.0531 3.0531 5.2652 5.2652 5.5196 5.5196 5.6026 5.6026 5.6868 5.6868 5.9965 5.9965 6.0854 6.0854 6.1441 6.1441 6.3205 6.3205 6.4102 6.4102 6.4980 6.4980 6.5399 6.5399 7.3846 7.3846 7.4393 7.4393 7.5468 7.5468 7.7919 7.7919 8.0061 8.0061 8.8138 8.8138 9.0521 9.0521 9.0656 9.0656 9.2692 9.2692 9.4241 9.4241 9.5000 9.5000 9.5439 9.5439 9.6702 9.6702 9.7201 9.7201 9.8180 9.8180 10.0625 10.0625 10.3303 10.3303 10.3550 10.3550 10.4343 10.4343 10.7405 10.7405 10.7464 10.7464 10.7678 10.7678 11.0912 11.0912 11.1116 11.1116 11.2048 11.2048 11.3533 11.3533 11.3903 11.3903 11.7156 11.7156 11.7567 11.7567 11.7654 11.7654 12.4401 12.4401 12.4715 12.4715 12.4932 12.4932 12.6307 12.6307 12.9768 12.9768 13.0680 13.0680 13.1524 13.1524 13.1565 13.1565 13.1763 13.1763 13.6288 13.6292 13.6365 13.6365 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 0.9642 0.9642 0.6399 0.6399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7349 ( 15990 PWs) bands (ev): -6.4483 -6.4483 -6.4483 -6.4483 -6.4450 -6.4450 -6.4450 -6.4450 -6.4422 -6.4422 -6.4422 -6.4422 -6.4284 -6.4284 -6.4284 -6.4284 -6.4258 -6.4258 -6.4258 -6.4258 -6.4240 -6.4240 -6.4240 -6.4240 -3.9380 -3.9380 -3.9380 -3.9380 -3.9365 -3.9365 -3.9365 -3.9365 -3.9353 -3.9353 -3.9353 -3.9353 -3.9191 -3.9191 -3.9191 -3.9191 -3.9071 -3.9071 -3.9071 -3.9071 -3.8999 -3.8999 -3.8999 -3.8999 -3.8633 -3.8633 -3.8633 -3.8633 -3.8601 -3.8601 -3.8601 -3.8601 -3.8567 -3.8567 -3.8567 -3.8567 2.4813 2.4813 2.4813 2.4813 2.4832 2.4832 2.4832 2.4832 2.5796 2.5796 2.5796 2.5796 5.6637 5.6637 5.6637 5.6637 5.6880 5.6880 5.6880 5.6880 6.1000 6.1000 6.1000 6.1000 6.1850 6.1850 6.1850 6.1850 6.1978 6.1978 6.1978 6.1978 6.4896 6.4896 6.4896 6.4896 7.5653 7.5653 7.5653 7.5653 7.7279 7.7279 7.7279 7.7279 9.0053 9.0053 9.0053 9.0053 9.2655 9.2655 9.2655 9.2655 9.3407 9.3407 9.3407 9.3407 9.5828 9.5828 9.5828 9.5828 10.0300 10.0300 10.0300 10.0300 10.0466 10.0466 10.0466 10.0466 10.5299 10.5299 10.5299 10.5299 11.0494 11.0494 11.0494 11.0494 11.0520 11.0520 11.0520 11.0520 11.1489 11.1489 11.1489 11.1489 11.8358 11.8358 11.8358 11.8358 11.8580 11.8580 11.8580 11.8580 12.2123 12.2123 12.2123 12.2123 12.6903 12.6903 12.6903 12.6903 12.7859 12.7859 12.7859 12.7859 12.8007 12.8007 12.8007 12.8007 13.0434 13.0434 13.0434 13.0434 13.3006 13.3006 13.3006 13.3016 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 11.3982 ev ! total energy = -1077.04304822 Ry Harris-Foulkes estimate = -1077.04304822 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -263.99750661 Ry hartree contribution = 247.90532666 Ry xc contribution = -304.24492579 Ry ewald contribution = -756.70447472 Ry smearing contrib. (-TS) = -0.00146776 Ry convergence has been achieved in 13 iterations Writing output data file Zr5AgPb3.save init_run : 6.61s CPU 6.94s WALL ( 1 calls) electrons : 212.20s CPU 215.94s WALL ( 1 calls) Called by init_run: wfcinit : 5.96s CPU 6.16s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 189.60s CPU 191.28s WALL ( 14 calls) sum_band : 20.25s CPU 21.29s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.11s WALL ( 14 calls) newd : 2.14s CPU 3.11s WALL ( 14 calls) mix_rho : 0.12s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.51s WALL ( 261 calls) cegterg : 181.72s CPU 183.33s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.32s WALL ( 126 calls) addusdens : 0.94s CPU 1.86s WALL ( 14 calls) Called by *egterg: h_psi : 99.41s CPU 100.06s WALL ( 676 calls) s_psi : 10.92s CPU 10.82s WALL ( 676 calls) g_psi : 0.23s CPU 0.26s WALL ( 541 calls) cdiaghg : 48.37s CPU 49.01s WALL ( 658 calls) cegterg:over : 10.02s CPU 10.01s WALL ( 541 calls) cegterg:upda : 9.39s CPU 9.35s WALL ( 541 calls) cegterg:last : 3.18s CPU 3.18s WALL ( 129 calls) cdiaghg:chol : 3.26s CPU 3.32s WALL ( 658 calls) cdiaghg:inve : 2.54s CPU 2.54s WALL ( 658 calls) cdiaghg:para : 4.62s CPU 4.69s WALL ( 1316 calls) Called by h_psi: h_psi:vloc : 78.19s CPU 78.78s WALL ( 676 calls) h_psi:vnl : 20.63s CPU 20.69s WALL ( 676 calls) add_vuspsi : 10.49s CPU 10.54s WALL ( 676 calls) General routines calbec : 13.49s CPU 13.51s WALL ( 802 calls) fft : 0.23s CPU 0.25s WALL ( 428 calls) ffts : 0.06s CPU 0.06s WALL ( 112 calls) fftw : 86.89s CPU 87.23s WALL ( 305008 calls) interpolate : 0.11s CPU 0.12s WALL ( 112 calls) Parallel routines fft_scatter : 24.04s CPU 23.71s WALL ( 305548 calls) PWSCF : 3m44.32s CPU 3m50.43s WALL This run was terminated on: 19:17:39 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=