Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:51:53 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 122 53 14 6349 1825 264 Max 123 54 15 6355 1846 269 Sum 8839 3865 1069 457307 132399 19263 bravais-lattice index = 14 lattice parameter (alat) = 16.7641 a.u. unit-cell volume = 2770.8952 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 457.0000 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)= 16.764137 celldm(2)= 1.000000 celldm(3)= 0.679119 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 0.679119 ) 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 1.472496 ) 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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) Bi 15.00 208.98040 Bi( 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 ) ( 0.3395595 ) 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 0.3681240), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7362480), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3681240), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7362480), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3681240), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7362480), 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: 457307 G-vectors FFT dimensions: ( 120, 120, 80) Smooth grid: 132399 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 472, 182) NL pseudopotentials 1.56 Mb ( 236, 432) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6350) G-vector shells 0.02 Mb ( 3036) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.24 Mb ( 472, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.40 Mb ( 432, 2, 182) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 151.97276, renormalised to 152.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 80.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 2.8 total cpu time spent up to now is 27.7 secs total energy = -1272.46043137 Ry Harris-Foulkes estimate = -1272.89531703 Ry estimated scf accuracy < 0.61015787 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 6.0 total cpu time spent up to now is 44.9 secs total energy = -1272.29158170 Ry Harris-Foulkes estimate = -1272.96788270 Ry estimated scf accuracy < 1.71216831 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 5.9 total cpu time spent up to now is 61.6 secs total energy = -1272.28193755 Ry Harris-Foulkes estimate = -1273.05023938 Ry estimated scf accuracy < 5.31181061 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 4.9 total cpu time spent up to now is 74.3 secs total energy = -1272.69397660 Ry Harris-Foulkes estimate = -1272.73590523 Ry estimated scf accuracy < 0.12780100 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-05, avg # of iterations = 7.2 total cpu time spent up to now is 89.2 secs total energy = -1272.71567092 Ry Harris-Foulkes estimate = -1272.72587501 Ry estimated scf accuracy < 0.04287652 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 2.3 total cpu time spent up to now is 98.5 secs total energy = -1272.71967582 Ry Harris-Foulkes estimate = -1272.72113284 Ry estimated scf accuracy < 0.01002602 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 6.60E-06, avg # of iterations = 8.7 total cpu time spent up to now is 111.7 secs total energy = -1272.72058845 Ry Harris-Foulkes estimate = -1272.72078974 Ry estimated scf accuracy < 0.00138982 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.14E-07, avg # of iterations = 8.1 total cpu time spent up to now is 126.3 secs total energy = -1272.72077685 Ry Harris-Foulkes estimate = -1272.72080944 Ry estimated scf accuracy < 0.00012486 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 5.7 total cpu time spent up to now is 139.2 secs total energy = -1272.72081108 Ry Harris-Foulkes estimate = -1272.72081549 Ry estimated scf accuracy < 0.00003111 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 2.2 total cpu time spent up to now is 147.7 secs total energy = -1272.72081232 Ry Harris-Foulkes estimate = -1272.72081315 Ry estimated scf accuracy < 0.00000637 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-09, avg # of iterations = 4.7 total cpu time spent up to now is 158.9 secs total energy = -1272.72081341 Ry Harris-Foulkes estimate = -1272.72081347 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.16E-10, avg # of iterations = 7.1 total cpu time spent up to now is 176.4 secs total energy = -1272.72081353 Ry Harris-Foulkes estimate = -1272.72081354 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 2.9 total cpu time spent up to now is 185.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16519 PWs) bands (ev): -13.1163 -13.1163 -13.1157 -13.1157 -13.1152 -13.1152 -13.1124 -13.1124 -13.1101 -13.1101 -13.1099 -13.1099 -13.1095 -13.1095 -13.1084 -13.1084 -13.1083 -13.1083 -13.1015 -13.1015 -13.1009 -13.1009 -13.0993 -13.0993 -10.1630 -10.1630 -10.1622 -10.1622 -10.1620 -10.1620 -10.1604 -10.1604 -10.1587 -10.1587 -10.1554 -10.1554 -10.1442 -10.1442 -10.1428 -10.1428 -10.1424 -10.1424 -10.1423 -10.1423 -10.1396 -10.1396 -10.1392 -10.1392 -10.1348 -10.1348 -10.1333 -10.1333 -10.1305 -10.1305 -10.1174 -10.1174 -10.1146 -10.1146 -10.1117 -10.1117 -0.9940 -0.9940 -0.1870 -0.1870 -0.1845 -0.1845 0.2308 0.2308 0.2360 0.2360 0.4523 0.4523 5.8671 5.8671 5.9929 5.9929 6.2257 6.2257 6.5256 6.5256 6.5260 6.5260 7.2316 7.2316 7.2334 7.2334 7.2970 7.2970 7.4982 7.4982 7.5868 7.5868 7.8565 7.8565 7.8726 7.8726 8.0110 8.0110 8.0327 8.0327 8.2254 8.2254 8.2833 8.2833 8.3431 8.3431 8.4032 8.4032 8.4149 8.4149 8.6553 8.6553 8.6769 8.6769 8.8653 8.8653 8.8663 8.8663 8.9711 8.9711 9.0303 9.0303 9.0309 9.0309 9.3875 9.3875 9.4702 9.4702 9.6456 9.6456 9.8012 9.8012 9.8760 9.8760 9.9927 9.9927 10.0285 10.0285 10.1487 10.1487 10.3093 10.3093 10.5062 10.5062 10.5170 10.5170 10.6997 10.6997 10.7531 10.7531 10.7722 10.7722 11.0852 11.0852 11.1971 11.1971 11.6771 11.6771 11.7545 11.7545 12.3890 12.3890 12.5866 12.5866 12.6753 12.6753 12.7067 12.7067 12.7129 12.7129 12.7423 12.7423 12.8310 12.8310 12.8908 12.8908 12.9355 12.9355 12.9635 12.9635 13.0356 13.0360 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 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3681 ( 16544 PWs) bands (ev): -13.1163 -13.1163 -13.1152 -13.1152 -13.1132 -13.1132 -13.1132 -13.1132 -13.1118 -13.1118 -13.1115 -13.1115 -13.1091 -13.1091 -13.1064 -13.1064 -13.1058 -13.1058 -13.1020 -13.1020 -13.1012 -13.1012 -13.1009 -13.1009 -10.1611 -10.1611 -10.1600 -10.1600 -10.1596 -10.1596 -10.1588 -10.1588 -10.1571 -10.1571 -10.1539 -10.1539 -10.1478 -10.1478 -10.1459 -10.1459 -10.1453 -10.1453 -10.1435 -10.1435 -10.1426 -10.1426 -10.1407 -10.1407 -10.1297 -10.1297 -10.1284 -10.1284 -10.1273 -10.1273 -10.1181 -10.1181 -10.1170 -10.1170 -10.1157 -10.1157 -0.7967 -0.7967 -0.0868 -0.0868 -0.0842 -0.0842 0.2217 0.2217 0.2262 0.2262 0.2300 0.2300 6.0617 6.0617 6.1060 6.1060 6.1322 6.1322 6.4061 6.4061 6.4243 6.4243 6.5706 6.5706 7.0546 7.0546 7.4258 7.4258 7.6482 7.6482 7.6827 7.6827 7.6956 7.6956 7.7371 7.7371 8.0656 8.0656 8.1244 8.1244 8.1829 8.1829 8.2253 8.2253 8.2911 8.2911 8.3506 8.3506 8.3913 8.3913 8.4389 8.4389 8.5030 8.5030 8.5921 8.5921 8.6399 8.6399 8.8595 8.8595 9.1896 9.1896 9.2152 9.2152 9.2283 9.2283 9.3805 9.3805 9.6659 9.6659 9.9110 9.9110 10.0742 10.0742 10.1009 10.1009 10.3832 10.3832 10.4699 10.4699 10.4752 10.4752 10.6736 10.6736 10.6817 10.6817 10.9144 10.9144 10.9372 10.9372 11.0713 11.0713 11.1721 11.1721 11.2924 11.2924 11.9575 11.9575 12.0728 12.0728 12.4284 12.4284 12.5305 12.5305 12.5529 12.5529 12.6339 12.6339 12.6944 12.6944 12.7202 12.7202 12.7433 12.7433 12.8055 12.8055 12.8889 12.8889 13.0449 13.0450 13.0662 13.0664 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 1.0000 1.0000 0.9997 0.9997 0.2994 0.2994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7362 ( 16574 PWs) bands (ev): -13.1149 -13.1149 -13.1149 -13.1149 -13.1136 -13.1136 -13.1136 -13.1136 -13.1126 -13.1126 -13.1126 -13.1126 -13.1051 -13.1051 -13.1051 -13.1051 -13.1038 -13.1038 -13.1038 -13.1038 -13.1028 -13.1028 -13.1028 -13.1028 -10.1581 -10.1581 -10.1581 -10.1581 -10.1568 -10.1568 -10.1568 -10.1568 -10.1514 -10.1514 -10.1514 -10.1514 -10.1487 -10.1487 -10.1487 -10.1487 -10.1481 -10.1481 -10.1481 -10.1481 -10.1459 -10.1459 -10.1459 -10.1459 -10.1231 -10.1231 -10.1231 -10.1231 -10.1230 -10.1230 -10.1230 -10.1230 -10.1203 -10.1203 -10.1203 -10.1203 -0.2973 -0.2973 -0.2973 -0.2973 0.1135 0.1135 0.1135 0.1135 0.1167 0.1167 0.1167 0.1167 5.9920 5.9920 5.9920 5.9920 6.2467 6.2467 6.2467 6.2467 6.8706 6.8706 6.8706 6.8706 6.9233 6.9233 6.9233 6.9233 7.2153 7.2153 7.2153 7.2153 7.8521 7.8521 7.8521 7.8521 7.9273 7.9273 7.9273 7.9273 8.1949 8.1949 8.1949 8.1949 8.2290 8.2290 8.2290 8.2290 8.3676 8.3676 8.3676 8.3676 8.4486 8.4486 8.4486 8.4486 8.4751 8.4751 8.4751 8.4751 9.5091 9.5091 9.5091 9.5091 9.5102 9.5102 9.5102 9.5102 9.7286 9.7286 9.7286 9.7286 10.2610 10.2610 10.2610 10.2610 10.2678 10.2678 10.2678 10.2678 11.1354 11.1354 11.1354 11.1354 11.1555 11.1555 11.1555 11.1555 11.1825 11.1825 11.1825 11.1825 11.4466 11.4466 11.4466 11.4466 12.2856 12.2856 12.2856 12.2856 12.5733 12.5733 12.5733 12.5733 12.6637 12.6637 12.6637 12.6637 12.6893 12.6893 12.6893 12.6893 12.8215 12.8215 12.8215 12.8215 12.8361 12.8363 12.8364 12.8365 12.9384 12.9384 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 0.9999 0.9999 0.9999 0.9999 0.9993 0.9993 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16529 PWs) bands (ev): -13.1166 -13.1166 -13.1141 -13.1141 -13.1137 -13.1137 -13.1128 -13.1128 -13.1114 -13.1114 -13.1104 -13.1104 -13.1095 -13.1095 -13.1090 -13.1090 -13.1086 -13.1086 -13.1013 -13.1013 -13.1007 -13.1007 -13.0994 -13.0994 -10.1634 -10.1634 -10.1630 -10.1630 -10.1605 -10.1605 -10.1602 -10.1602 -10.1563 -10.1563 -10.1559 -10.1559 -10.1461 -10.1461 -10.1443 -10.1443 -10.1423 -10.1423 -10.1409 -10.1409 -10.1401 -10.1401 -10.1378 -10.1378 -10.1347 -10.1347 -10.1335 -10.1335 -10.1315 -10.1315 -10.1168 -10.1168 -10.1148 -10.1148 -10.1125 -10.1125 -0.8118 -0.8118 -0.3914 -0.3914 -0.2583 -0.2583 0.1973 0.1973 0.2975 0.2975 0.4740 0.4740 5.7496 5.7496 6.0789 6.0789 6.2649 6.2649 6.6553 6.6553 6.8621 6.8621 7.0077 7.0077 7.2746 7.2746 7.4464 7.4464 7.5808 7.5808 7.7028 7.7028 7.7983 7.7983 7.8434 7.8434 7.9018 7.9018 8.0534 8.0534 8.1929 8.1929 8.2248 8.2248 8.2757 8.2757 8.3118 8.3118 8.3835 8.3835 8.4948 8.4948 8.6479 8.6479 8.7065 8.7065 8.7872 8.7872 8.9537 8.9537 9.0084 9.0084 9.1215 9.1215 9.1854 9.1854 9.4767 9.4767 9.7359 9.7359 9.8151 9.8151 9.9050 9.9050 10.0120 10.0120 10.0513 10.0513 10.0829 10.0829 10.2677 10.2677 10.4709 10.4709 10.5832 10.5832 10.6395 10.6395 10.7910 10.7910 10.8533 10.8533 11.3388 11.3388 11.6250 11.6250 11.8094 11.8094 11.8556 11.8556 12.2893 12.2893 12.3655 12.3655 12.4033 12.4033 12.4217 12.4217 12.5790 12.5790 12.7442 12.7442 12.7745 12.7745 12.8117 12.8117 12.9195 12.9195 13.0554 13.0555 13.1195 13.1196 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3681 ( 16549 PWs) bands (ev): -13.1163 -13.1163 -13.1146 -13.1146 -13.1143 -13.1143 -13.1126 -13.1126 -13.1117 -13.1117 -13.1114 -13.1114 -13.1086 -13.1086 -13.1068 -13.1068 -13.1063 -13.1063 -13.1022 -13.1022 -13.1011 -13.1011 -13.1006 -13.1006 -10.1620 -10.1620 -10.1607 -10.1607 -10.1600 -10.1600 -10.1578 -10.1578 -10.1554 -10.1554 -10.1534 -10.1534 -10.1492 -10.1492 -10.1471 -10.1471 -10.1444 -10.1444 -10.1438 -10.1438 -10.1421 -10.1421 -10.1403 -10.1403 -10.1300 -10.1300 -10.1283 -10.1283 -10.1266 -10.1266 -10.1180 -10.1180 -10.1174 -10.1174 -10.1159 -10.1159 -0.6291 -0.6291 -0.2587 -0.2587 -0.1562 -0.1562 0.1849 0.1849 0.2291 0.2291 0.3108 0.3108 5.6860 5.6860 6.0679 6.0679 6.1172 6.1172 6.2587 6.2587 6.5816 6.5816 6.9932 6.9932 7.1759 7.1759 7.3318 7.3318 7.5481 7.5481 7.7499 7.7499 7.8496 7.8496 7.9448 7.9448 8.0539 8.0539 8.1012 8.1012 8.1948 8.1948 8.2780 8.2780 8.3339 8.3339 8.4048 8.4048 8.4307 8.4307 8.4655 8.4655 8.5453 8.5453 8.6002 8.6002 8.7507 8.7507 8.8573 8.8573 8.9580 8.9580 9.1858 9.1858 9.3706 9.3706 9.4526 9.4526 9.4944 9.4944 9.5844 9.5844 10.0026 10.0026 10.0657 10.0657 10.4474 10.4474 10.5303 10.5303 10.5545 10.5545 10.6920 10.6920 10.8370 10.8370 10.9321 10.9321 10.9696 10.9696 10.9937 10.9937 11.1896 11.1896 11.6854 11.6854 11.7418 11.7418 11.7869 11.7869 11.9993 11.9993 12.2654 12.2654 12.3503 12.3503 12.5344 12.5344 12.5856 12.5856 12.7965 12.7965 12.8315 12.8315 12.8794 12.8794 12.9304 12.9304 12.9924 12.9925 13.0458 13.0458 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 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7362 ( 16536 PWs) bands (ev): -13.1156 -13.1156 -13.1155 -13.1155 -13.1137 -13.1137 -13.1133 -13.1133 -13.1123 -13.1123 -13.1119 -13.1119 -13.1048 -13.1048 -13.1044 -13.1044 -13.1041 -13.1041 -13.1037 -13.1037 -13.1030 -13.1030 -13.1030 -13.1030 -10.1592 -10.1592 -10.1588 -10.1588 -10.1572 -10.1572 -10.1568 -10.1568 -10.1522 -10.1522 -10.1520 -10.1520 -10.1485 -10.1485 -10.1478 -10.1478 -10.1476 -10.1476 -10.1467 -10.1467 -10.1458 -10.1458 -10.1454 -10.1454 -10.1235 -10.1235 -10.1234 -10.1234 -10.1222 -10.1222 -10.1220 -10.1220 -10.1205 -10.1205 -10.1203 -10.1203 -0.1847 -0.1847 -0.1844 -0.1844 0.0275 0.0275 0.0292 0.0292 0.0802 0.0802 0.0816 0.0816 5.8247 5.8247 5.8597 5.8597 5.9715 5.9715 6.0204 6.0204 6.5138 6.5138 6.5286 6.5286 7.4477 7.4477 7.4633 7.4633 7.5932 7.5932 7.6582 7.6582 7.7493 7.7493 7.7956 7.7956 8.1093 8.1093 8.1209 8.1209 8.2125 8.2125 8.2508 8.2508 8.2924 8.2924 8.3508 8.3508 8.4408 8.4408 8.4432 8.4432 8.4996 8.4996 8.5845 8.5845 8.6323 8.6323 8.6877 8.6877 9.1460 9.1460 9.2174 9.2174 9.3471 9.3471 9.4130 9.4130 9.6034 9.6034 9.6178 9.6178 10.3747 10.3747 10.3777 10.3777 10.4090 10.4090 10.4262 10.4262 10.8499 10.8499 10.8744 10.8744 11.1386 11.1386 11.1435 11.1435 11.4330 11.4330 11.4340 11.4340 11.6068 11.6068 11.6311 11.6311 11.8862 11.8862 11.9232 11.9232 12.2042 12.2042 12.2409 12.2409 12.2626 12.2626 12.3006 12.3006 12.4156 12.4156 12.4314 12.4314 12.6772 12.6772 12.6960 12.6960 12.8001 12.8001 12.8190 12.8191 13.0085 13.0344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16569 PWs) bands (ev): -13.1170 -13.1170 -13.1132 -13.1132 -13.1128 -13.1128 -13.1119 -13.1119 -13.1116 -13.1116 -13.1112 -13.1112 -13.1106 -13.1106 -13.1096 -13.1096 -13.1088 -13.1088 -13.1014 -13.1014 -13.1004 -13.1004 -13.0995 -13.0995 -10.1651 -10.1651 -10.1612 -10.1612 -10.1603 -10.1603 -10.1589 -10.1589 -10.1567 -10.1567 -10.1563 -10.1563 -10.1474 -10.1474 -10.1432 -10.1432 -10.1425 -10.1425 -10.1416 -10.1416 -10.1389 -10.1389 -10.1375 -10.1375 -10.1348 -10.1348 -10.1338 -10.1338 -10.1325 -10.1325 -10.1166 -10.1166 -10.1146 -10.1146 -10.1132 -10.1132 -0.5620 -0.5620 -0.5600 -0.5600 -0.3875 -0.3875 0.1396 0.1396 0.4246 0.4246 0.4290 0.4290 5.8587 5.8587 6.1886 6.1886 6.2972 6.2972 6.5606 6.5606 6.5754 6.5754 7.0069 7.0069 7.3612 7.3612 7.4218 7.4218 7.6778 7.6778 7.8072 7.8072 7.8407 7.8407 7.8649 7.8649 7.8954 7.8954 8.1282 8.1282 8.1493 8.1493 8.2353 8.2353 8.2768 8.2768 8.3258 8.3258 8.4221 8.4221 8.4669 8.4669 8.4845 8.4845 8.6780 8.6780 8.7163 8.7163 9.0118 9.0118 9.0797 9.0797 9.1653 9.1653 9.3576 9.3576 9.3852 9.3852 9.4137 9.4137 9.7541 9.7541 9.7872 9.7872 9.9547 9.9547 10.1231 10.1231 10.2435 10.2435 10.2758 10.2758 10.2821 10.2821 10.5759 10.5759 10.5896 10.5896 10.8351 10.8351 11.4027 11.4027 11.4249 11.4249 11.7039 11.7039 11.7529 11.7529 12.0763 12.0763 12.0944 12.0944 12.1045 12.1045 12.2182 12.2182 12.4068 12.4068 12.5633 12.5633 12.6342 12.6342 12.7970 12.7970 12.8125 12.8125 13.0244 13.0244 13.0383 13.0384 13.0655 13.0655 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3681 ( 16566 PWs) bands (ev): -13.1167 -13.1167 -13.1146 -13.1146 -13.1139 -13.1139 -13.1123 -13.1123 -13.1122 -13.1122 -13.1114 -13.1114 -13.1079 -13.1079 -13.1073 -13.1073 -13.1068 -13.1068 -13.1023 -13.1023 -13.1012 -13.1012 -13.1003 -13.1003 -10.1632 -10.1632 -10.1607 -10.1607 -10.1592 -10.1592 -10.1568 -10.1568 -10.1558 -10.1558 -10.1535 -10.1535 -10.1486 -10.1486 -10.1485 -10.1485 -10.1449 -10.1449 -10.1430 -10.1430 -10.1413 -10.1413 -10.1408 -10.1408 -10.1304 -10.1304 -10.1283 -10.1283 -10.1262 -10.1262 -10.1180 -10.1180 -10.1176 -10.1176 -10.1160 -10.1160 -0.4022 -0.4022 -0.4002 -0.4002 -0.2716 -0.2716 0.1138 0.1138 0.3112 0.3112 0.3147 0.3147 5.6786 5.6786 6.0419 6.0419 6.1025 6.1025 6.3717 6.3717 6.3759 6.3759 6.6681 6.6681 7.3957 7.3957 7.4519 7.4519 7.7255 7.7255 7.7894 7.7894 7.8992 7.8992 7.9472 7.9472 8.1206 8.1206 8.2242 8.2242 8.2424 8.2424 8.2881 8.2881 8.3314 8.3314 8.4079 8.4079 8.4478 8.4478 8.4838 8.4838 8.6085 8.6085 8.6573 8.6573 8.7504 8.7504 8.8479 8.8479 8.8590 8.8590 9.0974 9.0974 9.2930 9.2930 9.4304 9.4304 9.4768 9.4768 9.5804 9.5804 10.0171 10.0171 10.0447 10.0447 10.2445 10.2445 10.5882 10.5882 10.6254 10.6254 10.6331 10.6331 10.8049 10.8049 10.8657 10.8657 11.0895 11.0895 11.1013 11.1013 11.2553 11.2553 11.6510 11.6510 11.6516 11.6516 11.8478 11.8478 11.9016 11.9016 12.3343 12.3343 12.4364 12.4364 12.4624 12.4624 12.5032 12.5032 12.5394 12.5394 12.6348 12.6348 12.8694 12.8695 12.8695 12.8695 13.0238 13.0238 13.0684 13.0685 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 1.0000 1.0000 0.8671 0.8671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7362 ( 16566 PWs) bands (ev): -13.1159 -13.1159 -13.1159 -13.1159 -13.1135 -13.1135 -13.1135 -13.1135 -13.1120 -13.1120 -13.1120 -13.1120 -13.1045 -13.1045 -13.1045 -13.1045 -13.1039 -13.1039 -13.1039 -13.1039 -13.1030 -13.1030 -13.1030 -13.1030 -10.1594 -10.1594 -10.1594 -10.1594 -10.1572 -10.1572 -10.1572 -10.1572 -10.1525 -10.1525 -10.1525 -10.1525 -10.1477 -10.1477 -10.1477 -10.1477 -10.1472 -10.1472 -10.1472 -10.1472 -10.1453 -10.1453 -10.1453 -10.1453 -10.1236 -10.1236 -10.1236 -10.1236 -10.1218 -10.1218 -10.1218 -10.1218 -10.1205 -10.1205 -10.1205 -10.1205 -0.0335 -0.0335 -0.0335 -0.0335 -0.0245 -0.0245 -0.0245 -0.0245 -0.0221 -0.0221 -0.0221 -0.0221 5.7890 5.7890 5.7890 5.7890 6.0836 6.0836 6.0836 6.0836 6.1819 6.1819 6.1819 6.1819 7.6796 7.6796 7.6796 7.6796 7.7185 7.7185 7.7185 7.7185 7.9272 7.9272 7.9272 7.9272 8.1339 8.1339 8.1339 8.1339 8.3189 8.3189 8.3189 8.3189 8.3211 8.3211 8.3211 8.3211 8.5282 8.5282 8.5282 8.5282 8.5295 8.5295 8.5295 8.5295 8.7942 8.7942 8.7942 8.7942 9.1317 9.1317 9.1317 9.1317 9.1984 9.1984 9.1984 9.1984 9.5725 9.5725 9.5725 9.5725 10.4333 10.4333 10.4333 10.4333 10.4397 10.4397 10.4397 10.4397 10.6443 10.6443 10.6443 10.6443 11.2917 11.2917 11.2917 11.2917 11.3036 11.3036 11.3036 11.3036 11.5938 11.5938 11.5938 11.5938 12.0789 12.0789 12.0789 12.0789 12.1423 12.1423 12.1423 12.1423 12.1562 12.1562 12.1562 12.1562 12.2959 12.2959 12.2959 12.2959 12.6848 12.6848 12.6848 12.6848 12.6924 12.6924 12.6925 12.6925 12.8841 12.8842 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 0.3096 0.3096 0.3096 0.3096 0.1577 0.1577 0.1577 0.1577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.2808 ev ! total energy = -1272.72081354 Ry Harris-Foulkes estimate = -1272.72081354 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -441.54273412 Ry hartree contribution = 337.06322039 Ry xc contribution = -348.06690655 Ry ewald contribution = -820.17397081 Ry smearing contrib. (-TS) = -0.00042245 Ry convergence has been achieved in 13 iterations Writing output data file Zr5CuBi3.save init_run : 5.67s CPU 5.99s WALL ( 1 calls) electrons : 170.83s CPU 177.22s WALL ( 1 calls) Called by init_run: wfcinit : 4.77s CPU 4.92s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 147.86s CPU 150.62s WALL ( 14 calls) sum_band : 19.68s CPU 21.34s WALL ( 14 calls) v_of_rho : 0.35s CPU 0.37s WALL ( 14 calls) v_h : 0.03s CPU 0.04s WALL ( 14 calls) v_xc : 0.32s CPU 0.34s WALL ( 14 calls) newd : 2.66s CPU 4.44s WALL ( 14 calls) mix_rho : 0.22s CPU 0.23s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.24s WALL ( 261 calls) cegterg : 144.36s CPU 146.94s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.34s WALL ( 126 calls) addusdens : 1.91s CPU 3.29s WALL ( 14 calls) Called by *egterg: h_psi : 80.62s CPU 81.75s WALL ( 769 calls) s_psi : 8.05s CPU 8.02s WALL ( 769 calls) g_psi : 0.10s CPU 0.12s WALL ( 634 calls) cdiaghg : 43.57s CPU 43.83s WALL ( 751 calls) cegterg:over : 6.81s CPU 6.78s WALL ( 634 calls) cegterg:upda : 5.15s CPU 5.11s WALL ( 634 calls) cegterg:last : 1.82s CPU 1.80s WALL ( 127 calls) cdiaghg:chol : 2.24s CPU 2.33s WALL ( 751 calls) cdiaghg:inve : 1.87s CPU 1.86s WALL ( 751 calls) cdiaghg:para : 3.49s CPU 3.67s WALL ( 1502 calls) Called by h_psi: h_psi:vloc : 65.02s CPU 66.10s WALL ( 769 calls) h_psi:vnl : 15.38s CPU 15.44s WALL ( 769 calls) add_vuspsi : 7.72s CPU 7.87s WALL ( 769 calls) General routines calbec : 10.29s CPU 10.20s WALL ( 895 calls) fft : 0.97s CPU 1.06s WALL ( 428 calls) ffts : 0.08s CPU 0.06s WALL ( 112 calls) fftw : 68.85s CPU 70.33s WALL ( 305616 calls) interpolate : 0.28s CPU 0.30s WALL ( 112 calls) Parallel routines fft_scatter : 37.34s CPU 38.82s WALL ( 306156 calls) PWSCF : 3m 3.34s CPU 3m12.38s WALL This run was terminated on: 1:55: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=