Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 62 51 14 2301 1719 252 Max 64 52 15 2304 1737 255 Sum 4483 3679 1027 165745 124569 18165 bravais-lattice index = 14 lattice parameter (alat) = 16.3726 a.u. unit-cell volume = 2604.5403 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.372586 celldm(2)= 1.000000 celldm(3)= 0.685249 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 0.685249 ) 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 1.459323 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Pb 14.00 207.20000 Pb( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 ) ( 0.3426247 ) 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 0.3648307), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7296614), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3648307), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7296614), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3648307), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7296614), 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: 165745 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 124569 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 438, 160) NL pseudopotentials 1.44 Mb ( 219, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2304) G-vector shells 0.01 Mb ( 1163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.28 Mb ( 438, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.11 Mb ( 432, 2, 160) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 133.97101, renormalised to 134.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 71.2 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 = 7.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.1 secs total energy = -947.74075834 Ry Harris-Foulkes estimate = -948.57559036 Ry estimated scf accuracy < 1.04884738 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 6.9 total cpu time spent up to now is 43.4 secs total energy = -946.59910772 Ry Harris-Foulkes estimate = -950.22305208 Ry estimated scf accuracy < 15.81802258 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 6.7 total cpu time spent up to now is 60.6 secs total energy = -948.30683076 Ry Harris-Foulkes estimate = -948.46128004 Ry estimated scf accuracy < 0.45379376 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.1 total cpu time spent up to now is 69.4 secs total energy = -948.35304409 Ry Harris-Foulkes estimate = -948.36219022 Ry estimated scf accuracy < 0.03053534 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-05, avg # of iterations = 6.7 total cpu time spent up to now is 87.1 secs total energy = -948.36624529 Ry Harris-Foulkes estimate = -948.37233752 Ry estimated scf accuracy < 0.02855291 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 2.2 total cpu time spent up to now is 95.3 secs total energy = -948.36623419 Ry Harris-Foulkes estimate = -948.36793934 Ry estimated scf accuracy < 0.01059146 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-06, avg # of iterations = 4.1 total cpu time spent up to now is 105.0 secs total energy = -948.36726305 Ry Harris-Foulkes estimate = -948.36744989 Ry estimated scf accuracy < 0.00086293 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-07, avg # of iterations = 7.1 total cpu time spent up to now is 119.4 secs total energy = -948.36747695 Ry Harris-Foulkes estimate = -948.36750597 Ry estimated scf accuracy < 0.00011684 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-08, avg # of iterations = 4.4 total cpu time spent up to now is 130.9 secs total energy = -948.36751619 Ry Harris-Foulkes estimate = -948.36751987 Ry estimated scf accuracy < 0.00002074 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 4.7 total cpu time spent up to now is 142.1 secs total energy = -948.36752697 Ry Harris-Foulkes estimate = -948.36752261 Ry estimated scf accuracy < 0.00000157 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 4.8 total cpu time spent up to now is 154.6 secs total energy = -948.36753199 Ry Harris-Foulkes estimate = -948.36752961 Ry estimated scf accuracy < 0.00000066 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 3.4 total cpu time spent up to now is 164.6 secs total energy = -948.36753509 Ry Harris-Foulkes estimate = -948.36753510 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 4.7 total cpu time spent up to now is 176.5 secs total energy = -948.36753744 Ry Harris-Foulkes estimate = -948.36753794 Ry estimated scf accuracy < 0.00000056 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.3 total cpu time spent up to now is 186.9 secs total energy = -948.36753840 Ry Harris-Foulkes estimate = -948.36753842 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 4.1 total cpu time spent up to now is 197.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15625 PWs) bands (ev): -6.0338 -6.0338 -6.0310 -6.0310 -6.0282 -6.0282 -6.0152 -6.0152 -6.0124 -6.0124 -6.0104 -6.0104 -5.9998 -5.9998 -5.9961 -5.9961 -5.9899 -5.9899 -5.9863 -5.9863 -5.9783 -5.9783 -5.9737 -5.9737 -3.5280 -3.5280 -3.5255 -3.5255 -3.5251 -3.5251 -3.5247 -3.5247 -3.5246 -3.5246 -3.5151 -3.5151 -3.4995 -3.4995 -3.4934 -3.4934 -3.4767 -3.4767 -3.4680 -3.4680 -3.4604 -3.4604 -3.4518 -3.4518 -3.4450 -3.4450 -3.4388 -3.4388 -3.4370 -3.4370 -3.4297 -3.4297 -3.4219 -3.4219 -3.4199 -3.4199 -0.2249 -0.2249 2.0770 2.0770 2.6122 2.6122 2.6138 2.6138 3.2013 3.2013 3.2143 3.2143 3.2163 3.2163 3.5131 3.5131 6.1586 6.1586 7.0439 7.0439 7.0950 7.0950 7.3341 7.3341 7.8593 7.8593 8.3391 8.3391 8.5994 8.5994 8.7867 8.7867 8.7995 8.7995 8.9078 8.9078 9.1195 9.1195 9.3156 9.3156 9.3517 9.3517 9.3930 9.3930 9.4581 9.4581 9.5143 9.5143 10.6998 10.6998 10.7087 10.7087 10.8458 10.8458 10.9535 10.9535 10.9761 10.9761 11.0015 11.0015 11.0654 11.0654 11.1154 11.1154 11.1508 11.1508 11.2754 11.2754 11.2967 11.2967 11.4057 11.4057 11.4213 11.4213 12.1719 12.1719 12.9617 12.9617 13.0600 13.0600 13.2627 13.2627 13.3864 13.3864 13.5299 13.5299 13.5863 13.5863 13.8042 13.8042 13.8137 13.8137 13.8552 13.8552 13.8570 13.8570 13.8664 13.8664 14.1196 14.1196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3648 ( 15553 PWs) bands (ev): -6.0311 -6.0311 -6.0304 -6.0304 -6.0268 -6.0268 -6.0161 -6.0161 -6.0158 -6.0158 -6.0155 -6.0155 -5.9975 -5.9975 -5.9908 -5.9908 -5.9874 -5.9874 -5.9859 -5.9859 -5.9783 -5.9783 -5.9769 -5.9769 -3.5312 -3.5312 -3.5293 -3.5293 -3.5278 -3.5278 -3.5212 -3.5212 -3.5133 -3.5133 -3.5125 -3.5125 -3.4990 -3.4990 -3.4873 -3.4873 -3.4819 -3.4819 -3.4655 -3.4655 -3.4645 -3.4645 -3.4645 -3.4645 -3.4517 -3.4517 -3.4334 -3.4334 -3.4328 -3.4328 -3.4231 -3.4231 -3.4211 -3.4211 -3.4208 -3.4208 0.0505 0.0505 2.0763 2.0763 2.3003 2.3003 2.7756 2.7756 2.7757 2.7757 3.2568 3.2568 3.2607 3.2607 3.5569 3.5569 6.7016 6.7016 6.7380 6.7380 7.1437 7.1437 7.6118 7.6118 7.6798 7.6798 7.8024 7.8024 8.2938 8.2938 9.0279 9.0279 9.0282 9.0282 9.0856 9.0856 9.2536 9.2536 9.3334 9.3334 9.6535 9.6535 9.7353 9.7353 9.8772 9.8772 9.8797 9.8797 9.9771 9.9771 10.5854 10.5854 10.7303 10.7303 10.8169 10.8169 10.9702 10.9702 11.1125 11.1125 11.1392 11.1392 11.1429 11.1429 11.3048 11.3048 11.3350 11.3350 11.4438 11.4438 11.5255 11.5255 11.7256 11.7256 11.7973 11.7973 12.7163 12.7163 12.8043 12.8043 13.2321 13.2321 13.2345 13.2345 13.5298 13.5298 13.5503 13.5503 13.5516 13.5516 13.5685 13.5685 13.7539 13.7539 13.7572 13.7572 13.9228 13.9228 14.0489 14.0489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7297 ( 15530 PWs) bands (ev): -6.0251 -6.0251 -6.0251 -6.0251 -6.0235 -6.0235 -6.0235 -6.0235 -6.0217 -6.0217 -6.0217 -6.0217 -5.9885 -5.9885 -5.9885 -5.9885 -5.9840 -5.9840 -5.9840 -5.9840 -5.9823 -5.9823 -5.9823 -5.9823 -3.5276 -3.5276 -3.5276 -3.5276 -3.5174 -3.5174 -3.5174 -3.5174 -3.5158 -3.5158 -3.5158 -3.5158 -3.4886 -3.4886 -3.4886 -3.4886 -3.4821 -3.4821 -3.4821 -3.4821 -3.4797 -3.4797 -3.4797 -3.4797 -3.4318 -3.4318 -3.4318 -3.4318 -3.4228 -3.4228 -3.4228 -3.4228 -3.4226 -3.4226 -3.4226 -3.4226 0.8516 0.8516 0.8516 0.8516 2.8998 2.8998 2.8998 2.8998 3.1189 3.1189 3.1189 3.1189 3.1227 3.1227 3.1227 3.1227 6.7898 6.7898 6.7898 6.7898 6.8167 6.8167 6.8167 6.8167 8.4821 8.4821 8.4821 8.4821 8.7825 8.7825 8.7825 8.7825 9.1580 9.1580 9.1580 9.1580 9.2366 9.2366 9.2366 9.2366 9.7154 9.7154 9.7154 9.7154 10.1115 10.1115 10.1115 10.1115 10.2913 10.2913 10.2913 10.2913 10.4911 10.4911 10.4911 10.4911 10.9229 10.9229 10.9229 10.9229 11.2529 11.2529 11.2529 11.2529 11.4424 11.4424 11.4425 11.4425 11.4445 11.4445 11.4445 11.4445 12.0626 12.0626 12.0626 12.0626 12.8990 12.8990 12.8990 12.8990 12.9576 12.9576 12.9576 12.9576 13.3052 13.3052 13.3052 13.3052 13.5866 13.5866 13.5866 13.5866 13.7478 13.7478 13.7478 13.7478 13.7659 13.7659 13.7659 13.7659 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 0.0002 0.0002 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 k = 0.0000 0.3849-0.0000 ( 15532 PWs) bands (ev): -6.0326 -6.0326 -6.0301 -6.0301 -6.0282 -6.0282 -6.0148 -6.0148 -6.0125 -6.0125 -6.0098 -6.0098 -6.0009 -6.0009 -5.9958 -5.9958 -5.9873 -5.9873 -5.9867 -5.9867 -5.9800 -5.9800 -5.9749 -5.9749 -3.5282 -3.5282 -3.5262 -3.5262 -3.5235 -3.5235 -3.5218 -3.5218 -3.5195 -3.5195 -3.5173 -3.5173 -3.4978 -3.4978 -3.4915 -3.4915 -3.4769 -3.4769 -3.4653 -3.4653 -3.4616 -3.4616 -3.4537 -3.4537 -3.4465 -3.4465 -3.4374 -3.4374 -3.4350 -3.4350 -3.4320 -3.4320 -3.4260 -3.4260 -3.4206 -3.4206 -0.1374 -0.1374 1.8542 1.8542 2.4216 2.4216 2.4828 2.4828 3.1941 3.1941 3.3160 3.3160 3.4373 3.4373 3.6445 3.6445 5.7603 5.7603 7.1570 7.1570 7.2758 7.2758 7.5739 7.5739 8.0045 8.0045 8.4088 8.4088 8.6607 8.6607 8.6695 8.6695 8.8793 8.8793 9.0148 9.0148 9.2061 9.2061 9.3223 9.3223 9.5263 9.5263 9.5616 9.5616 9.7242 9.7242 9.8104 9.8104 10.3098 10.3098 10.4376 10.4376 10.5925 10.5925 10.7416 10.7416 10.8366 10.8366 10.9337 10.9337 11.0121 11.0121 11.0610 11.0610 11.2034 11.2034 11.3314 11.3314 11.3458 11.3458 11.4336 11.4336 11.4961 11.4961 12.4373 12.4373 12.6233 12.6233 12.6814 12.6814 12.9030 12.9030 13.0008 13.0008 13.1888 13.1888 13.3610 13.3610 13.6179 13.6179 13.6933 13.6933 13.7443 13.7443 13.8328 13.8329 14.0005 14.0005 14.1212 14.1215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3648 ( 15563 PWs) bands (ev): -6.0316 -6.0316 -6.0295 -6.0295 -6.0266 -6.0266 -6.0175 -6.0175 -6.0160 -6.0160 -6.0139 -6.0139 -5.9966 -5.9966 -5.9918 -5.9918 -5.9865 -5.9865 -5.9848 -5.9848 -5.9803 -5.9803 -5.9768 -5.9768 -3.5309 -3.5309 -3.5278 -3.5278 -3.5258 -3.5258 -3.5195 -3.5195 -3.5159 -3.5159 -3.5116 -3.5116 -3.4984 -3.4984 -3.4911 -3.4911 -3.4808 -3.4808 -3.4670 -3.4670 -3.4646 -3.4646 -3.4613 -3.4613 -3.4464 -3.4464 -3.4368 -3.4368 -3.4312 -3.4312 -3.4254 -3.4254 -3.4220 -3.4220 -3.4203 -3.4203 0.1315 0.1315 2.1032 2.1032 2.1173 2.1173 2.6128 2.6128 2.6754 2.6754 3.3472 3.3472 3.3838 3.3838 3.4818 3.4818 6.7708 6.7708 7.0201 7.0201 7.1579 7.1579 7.5315 7.5315 7.9105 7.9105 8.1893 8.1893 8.4067 8.4067 8.5174 8.5174 8.8788 8.8788 9.0354 9.0354 9.3522 9.3522 9.4832 9.4832 9.6730 9.6730 9.7807 9.7807 9.8339 9.8339 10.0332 10.0332 10.2249 10.2249 10.3526 10.3526 10.5650 10.5650 10.6141 10.6141 10.8548 10.8548 10.9863 10.9863 11.0987 11.0987 11.1834 11.1834 11.2299 11.2299 11.5987 11.5987 11.7146 11.7146 11.8137 11.8137 11.8301 11.8301 11.9480 11.9480 12.4225 12.4225 12.6172 12.6172 12.7496 12.7496 12.7812 12.7812 13.1460 13.1460 13.3459 13.3459 13.3804 13.3804 13.5340 13.5340 13.5659 13.5659 13.8469 13.8469 13.9644 13.9644 14.0384 14.0385 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 0.9998 0.9998 0.5140 0.5140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7297 ( 15560 PWs) bands (ev): -6.0266 -6.0266 -6.0259 -6.0259 -6.0246 -6.0246 -6.0235 -6.0235 -6.0206 -6.0206 -6.0201 -6.0201 -5.9883 -5.9883 -5.9883 -5.9883 -5.9841 -5.9841 -5.9839 -5.9839 -5.9821 -5.9821 -5.9819 -5.9819 -3.5253 -3.5253 -3.5245 -3.5245 -3.5206 -3.5206 -3.5189 -3.5189 -3.5172 -3.5172 -3.5162 -3.5162 -3.4920 -3.4920 -3.4917 -3.4917 -3.4826 -3.4826 -3.4826 -3.4826 -3.4756 -3.4756 -3.4756 -3.4756 -3.4291 -3.4291 -3.4287 -3.4287 -3.4256 -3.4256 -3.4250 -3.4250 -3.4209 -3.4209 -3.4208 -3.4208 0.9164 0.9164 0.9164 0.9164 2.7569 2.7569 2.7569 2.7569 3.0387 3.0387 3.0393 3.0393 3.1096 3.1096 3.1102 3.1102 6.8589 6.8589 6.8699 6.8699 7.4551 7.4551 7.4714 7.4714 8.2695 8.2695 8.2788 8.2788 8.6654 8.6654 8.7038 8.7038 8.9694 8.9694 9.0075 9.0075 9.2185 9.2185 9.3778 9.3778 9.4958 9.4958 9.6870 9.6870 9.8122 9.8122 9.8407 9.8407 10.2631 10.2631 10.3031 10.3031 10.5432 10.5432 10.5559 10.5559 10.9992 10.9992 11.0830 11.0830 11.3846 11.3846 11.4080 11.4080 11.4964 11.4964 11.5035 11.5035 11.5895 11.5895 11.6005 11.6005 12.1432 12.1432 12.1547 12.1547 12.6970 12.6970 12.7397 12.7397 12.8330 12.8330 12.9013 12.9013 13.1564 13.1564 13.1757 13.1757 13.3796 13.3796 13.3841 13.3841 13.6571 13.6571 13.6981 13.6981 13.7431 13.7431 13.7626 13.7627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15552 PWs) bands (ev): -6.0322 -6.0322 -6.0304 -6.0304 -6.0272 -6.0272 -6.0151 -6.0151 -6.0133 -6.0133 -6.0076 -6.0076 -6.0039 -6.0039 -5.9906 -5.9906 -5.9901 -5.9901 -5.9860 -5.9860 -5.9787 -5.9787 -5.9778 -5.9778 -3.5276 -3.5276 -3.5253 -3.5253 -3.5247 -3.5247 -3.5196 -3.5196 -3.5185 -3.5185 -3.5176 -3.5176 -3.5010 -3.5010 -3.4819 -3.4819 -3.4809 -3.4809 -3.4664 -3.4664 -3.4595 -3.4595 -3.4531 -3.4531 -3.4476 -3.4476 -3.4388 -3.4388 -3.4342 -3.4342 -3.4318 -3.4318 -3.4297 -3.4297 -3.4207 -3.4207 -0.0892 -0.0892 1.9460 1.9460 1.9467 1.9467 2.6314 2.6314 3.1905 3.1905 3.4113 3.4113 3.5896 3.5896 3.5944 3.5944 5.6057 5.6057 7.0899 7.0899 7.2233 7.2233 8.1642 8.1642 8.2015 8.2015 8.3098 8.3098 8.4080 8.4080 8.7705 8.7705 8.9454 8.9454 8.9942 8.9942 9.0581 9.0581 9.5240 9.5240 9.6307 9.6307 9.6395 9.6395 9.8417 9.8417 9.9688 9.9688 10.0544 10.0544 10.1743 10.1743 10.3736 10.3736 10.7266 10.7266 10.8181 10.8181 10.8971 10.8971 11.0872 11.0872 11.0955 11.0955 11.2106 11.2106 11.2358 11.2358 11.2696 11.2696 11.9339 11.9339 12.0200 12.0200 12.0401 12.0401 12.1289 12.1289 12.5291 12.5291 12.5810 12.5810 12.8733 12.8733 13.1906 13.1906 13.6340 13.6340 13.6389 13.6389 13.7746 13.7746 13.7863 13.7863 13.7886 13.7886 13.8064 13.8064 13.8309 13.8309 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 0.7487 0.7487 0.0053 0.0053 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3648 ( 15552 PWs) bands (ev): -6.0310 -6.0310 -6.0306 -6.0306 -6.0254 -6.0254 -6.0178 -6.0178 -6.0171 -6.0171 -6.0127 -6.0127 -5.9976 -5.9976 -5.9881 -5.9881 -5.9879 -5.9879 -5.9852 -5.9852 -5.9791 -5.9791 -5.9787 -5.9787 -3.5307 -3.5307 -3.5263 -3.5263 -3.5253 -3.5253 -3.5187 -3.5187 -3.5163 -3.5163 -3.5131 -3.5131 -3.5019 -3.5019 -3.4853 -3.4853 -3.4825 -3.4825 -3.4666 -3.4666 -3.4663 -3.4663 -3.4594 -3.4594 -3.4420 -3.4420 -3.4404 -3.4404 -3.4315 -3.4315 -3.4256 -3.4256 -3.4219 -3.4219 -3.4211 -3.4211 0.1758 0.1758 2.1386 2.1386 2.1885 2.1885 2.1891 2.1891 2.8228 2.8228 3.4021 3.4021 3.4051 3.4051 3.4411 3.4411 6.9076 6.9076 6.9895 6.9895 7.0459 7.0459 7.9655 7.9655 8.0909 8.0909 8.1894 8.1894 8.3783 8.3783 8.4477 8.4477 8.6495 8.6495 8.9045 8.9045 9.3618 9.3618 9.5509 9.5509 9.6317 9.6317 9.7160 9.7160 9.9894 9.9894 10.1562 10.1562 10.2447 10.2447 10.3691 10.3691 10.5373 10.5373 10.6058 10.6058 10.7302 10.7302 10.7863 10.7863 10.9693 10.9693 11.1539 11.1539 11.6183 11.6183 11.6360 11.6360 11.6679 11.6679 11.9071 11.9071 11.9222 11.9222 12.1813 12.1813 12.3819 12.3819 12.6281 12.6281 12.6410 12.6410 12.7137 12.7137 12.8059 12.8059 12.9662 12.9662 13.2778 13.2778 13.2799 13.2799 13.7823 13.7823 13.8163 13.8163 13.8892 13.8892 14.1041 14.1044 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 0.9553 0.9553 0.8754 0.8754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7297 ( 15528 PWs) bands (ev): -6.0264 -6.0264 -6.0264 -6.0264 -6.0247 -6.0247 -6.0247 -6.0247 -6.0196 -6.0196 -6.0196 -6.0196 -5.9887 -5.9887 -5.9887 -5.9887 -5.9827 -5.9827 -5.9827 -5.9827 -5.9826 -5.9826 -5.9826 -5.9826 -3.5228 -3.5228 -3.5228 -3.5228 -3.5201 -3.5201 -3.5201 -3.5201 -3.5188 -3.5188 -3.5188 -3.5188 -3.4929 -3.4929 -3.4929 -3.4929 -3.4828 -3.4828 -3.4828 -3.4828 -3.4738 -3.4738 -3.4738 -3.4738 -3.4282 -3.4282 -3.4282 -3.4282 -3.4250 -3.4250 -3.4250 -3.4250 -3.4210 -3.4210 -3.4210 -3.4210 0.9512 0.9512 0.9512 0.9512 2.8061 2.8061 2.8061 2.8061 2.8069 2.8069 2.8069 2.8069 3.1745 3.1745 3.1745 3.1745 7.2988 7.2988 7.2988 7.2988 7.3073 7.3073 7.3073 7.3073 8.3140 8.3140 8.3140 8.3140 8.7639 8.7639 8.7639 8.7639 8.8263 8.8263 8.8263 8.8263 9.1314 9.1314 9.1314 9.1314 9.6474 9.6474 9.6474 9.6474 9.7064 9.7064 9.7064 9.7064 10.0378 10.0378 10.0378 10.0378 10.9265 10.9265 10.9265 10.9265 11.1061 11.1061 11.1061 11.1061 11.4980 11.4980 11.4980 11.4980 11.5437 11.5437 11.5437 11.5437 11.6952 11.6952 11.6952 11.6952 11.7197 11.7197 11.7197 11.7197 13.0364 13.0364 13.0364 13.0364 13.0937 13.0937 13.0937 13.0937 13.1906 13.1906 13.1906 13.1906 13.2844 13.2844 13.2844 13.2844 13.3111 13.3111 13.3111 13.3111 13.3584 13.3584 13.3584 13.3584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9488 ev ! total energy = -948.36753843 Ry Harris-Foulkes estimate = -948.36753844 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -212.44547466 Ry hartree contribution = 208.24395182 Ry xc contribution = -285.31084426 Ry ewald contribution = -658.85451637 Ry smearing contrib. (-TS) = -0.00065496 Ry convergence has been achieved in 15 iterations Writing output data file Zr5SbPb3.save init_run : 5.48s CPU 5.62s WALL ( 1 calls) electrons : 187.93s CPU 189.31s WALL ( 1 calls) Called by init_run: wfcinit : 5.05s CPU 5.11s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 166.19s CPU 167.31s WALL ( 16 calls) sum_band : 19.44s CPU 19.62s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.11s WALL ( 16 calls) newd : 2.01s CPU 2.06s WALL ( 16 calls) mix_rho : 0.13s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 297 calls) cegterg : 162.69s CPU 163.74s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.47s WALL ( 144 calls) addusdens : 1.06s CPU 1.07s WALL ( 16 calls) Called by *egterg: h_psi : 96.88s CPU 97.84s WALL ( 776 calls) s_psi : 7.99s CPU 8.05s WALL ( 776 calls) g_psi : 0.12s CPU 0.12s WALL ( 623 calls) cdiaghg : 45.03s CPU 45.14s WALL ( 758 calls) cegterg:over : 6.72s CPU 6.73s WALL ( 623 calls) cegterg:upda : 4.82s CPU 4.87s WALL ( 623 calls) cegterg:last : 1.96s CPU 1.96s WALL ( 153 calls) cdiaghg:chol : 1.98s CPU 1.97s WALL ( 758 calls) cdiaghg:inve : 1.61s CPU 1.63s WALL ( 758 calls) cdiaghg:para : 3.44s CPU 3.38s WALL ( 1516 calls) Called by h_psi: h_psi:vloc : 81.24s CPU 82.21s WALL ( 776 calls) h_psi:vnl : 15.41s CPU 15.45s WALL ( 776 calls) add_vuspsi : 7.88s CPU 7.80s WALL ( 776 calls) General routines calbec : 10.06s CPU 10.19s WALL ( 920 calls) fft : 0.37s CPU 0.36s WALL ( 490 calls) ffts : 0.08s CPU 0.07s WALL ( 128 calls) fftw : 92.26s CPU 93.33s WALL ( 316384 calls) interpolate : 0.16s CPU 0.15s WALL ( 128 calls) Parallel routines fft_scatter : 59.52s CPU 59.94s WALL ( 317002 calls) PWSCF : 3m20.52s CPU 3m24.19s WALL This run was terminated on: 8:37:12 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=