Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 5:11 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 170 53 14 10320 1799 261 Max 171 54 16 10324 1819 267 Sum 12247 3829 1069 743197 130311 18987 bravais-lattice index = 14 lattice parameter (alat) = 16.6749 a.u. unit-cell volume = 2724.6512 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 16.674942 celldm(2)= 1.000000 celldm(3)= 0.678558 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 0.678558 ) 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 1.473712 ) 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Cd 12.00 112.41100 Cd( 1.00) Pb 14.00 207.20000 Pb( 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 ) ( 0.3392792 ) 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 0.3684281), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7368562), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3684281), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7368562), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3684281), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7368562), 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: 743197 G-vectors FFT dimensions: ( 135, 135, 96) Smooth grid: 130311 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 460, 178) NL pseudopotentials 1.52 Mb ( 230, 432) Each V/rho on FFT grid 0.56 Mb ( 36450) Each G-vector array 0.08 Mb ( 10324) G-vector shells 0.04 Mb ( 4810) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.00 Mb ( 460, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.35 Mb ( 432, 2, 178) Arrays for rho mixing 4.45 Mb ( 36450, 8) Initial potential from superposition of free atoms starting charge 147.96445, renormalised to 148.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 100.3 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 = 3.80E-04, avg # of iterations = 2.7 total cpu time spent up to now is 29.6 secs total energy = -1108.92001823 Ry Harris-Foulkes estimate = -1109.37788446 Ry estimated scf accuracy < 0.61116831 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 4.6 total cpu time spent up to now is 45.7 secs total energy = -1109.00178463 Ry Harris-Foulkes estimate = -1109.40778730 Ry estimated scf accuracy < 0.82038681 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 3.7 total cpu time spent up to now is 57.9 secs total energy = -1109.16845212 Ry Harris-Foulkes estimate = -1109.19274663 Ry estimated scf accuracy < 0.04377198 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 6.3 total cpu time spent up to now is 77.5 secs total energy = -1109.16428133 Ry Harris-Foulkes estimate = -1109.21362930 Ry estimated scf accuracy < 0.22270555 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 6.4 total cpu time spent up to now is 93.2 secs total energy = -1109.18882115 Ry Harris-Foulkes estimate = -1109.19311976 Ry estimated scf accuracy < 0.01585125 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.4 total cpu time spent up to now is 103.2 secs total energy = -1109.19042157 Ry Harris-Foulkes estimate = -1109.19061266 Ry estimated scf accuracy < 0.00051608 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 6.1 total cpu time spent up to now is 122.6 secs total energy = -1109.19092081 Ry Harris-Foulkes estimate = -1109.19106366 Ry estimated scf accuracy < 0.00052692 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 2.6 total cpu time spent up to now is 132.1 secs total energy = -1109.19091468 Ry Harris-Foulkes estimate = -1109.19095253 Ry estimated scf accuracy < 0.00012695 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-08, avg # of iterations = 4.8 total cpu time spent up to now is 145.2 secs total energy = -1109.19094826 Ry Harris-Foulkes estimate = -1109.19095061 Ry estimated scf accuracy < 0.00001203 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-09, avg # of iterations = 3.3 total cpu time spent up to now is 155.8 secs total energy = -1109.19094874 Ry Harris-Foulkes estimate = -1109.19094940 Ry estimated scf accuracy < 0.00000274 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 4.9 total cpu time spent up to now is 168.3 secs total energy = -1109.19094940 Ry Harris-Foulkes estimate = -1109.19094943 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 5.0 total cpu time spent up to now is 184.0 secs total energy = -1109.19094944 Ry Harris-Foulkes estimate = -1109.19094945 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 3.9 total cpu time spent up to now is 195.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16315 PWs) bands (ev): -6.5513 -6.5513 -6.5474 -6.5474 -6.5429 -6.5429 -6.5423 -6.5423 -6.5361 -6.5361 -6.5327 -6.5327 -6.5323 -6.5323 -6.5318 -6.5318 -6.5284 -6.5284 -6.5208 -6.5208 -6.5185 -6.5185 -6.5140 -6.5140 -4.0416 -4.0416 -4.0378 -4.0378 -4.0355 -4.0355 -4.0351 -4.0351 -4.0331 -4.0331 -4.0252 -4.0252 -4.0078 -4.0078 -4.0052 -4.0052 -3.9993 -3.9993 -3.9972 -3.9972 -3.9817 -3.9817 -3.9817 -3.9817 -3.9777 -3.9777 -3.9776 -3.9776 -3.9705 -3.9705 -3.9582 -3.9582 -3.9438 -3.9438 -3.9437 -3.9437 1.0294 1.0294 1.6480 1.6480 1.7766 1.7766 1.7878 1.7878 1.8819 1.8819 2.0413 2.0413 2.3057 2.3057 2.4984 2.4984 2.5463 2.5463 2.7619 2.7619 2.8012 2.8012 2.9180 2.9180 2.9524 2.9524 2.9572 2.9572 3.0022 3.0022 3.2720 3.2720 5.6742 5.6742 6.7736 6.7736 7.4579 7.4579 7.5534 7.5534 7.8825 7.8825 7.9884 7.9884 8.4909 8.4909 8.5279 8.5279 8.6095 8.6095 8.9587 8.9587 8.9652 8.9652 9.2666 9.2666 9.2946 9.2946 9.3520 9.3520 9.4608 9.4608 9.5679 9.5679 9.7596 9.7596 9.9766 9.9766 10.2201 10.2201 10.2834 10.2834 10.3970 10.3970 10.4334 10.4334 10.4473 10.4473 10.6472 10.6472 10.7178 10.7178 10.8182 10.8182 10.8253 10.8253 10.9239 10.9239 10.9321 10.9321 11.4766 11.4766 11.4876 11.4876 11.8562 11.8562 12.2375 12.2375 12.2953 12.2953 12.9052 12.9052 13.1145 13.1145 13.1151 13.1151 13.1927 13.1927 13.3337 13.3337 13.4078 13.4078 13.4225 13.4225 13.4396 13.4396 13.4686 13.4686 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 0.0000 0.0000 k = 0.0000 0.0000 0.3684 ( 16273 PWs) bands (ev): -6.5487 -6.5487 -6.5476 -6.5476 -6.5428 -6.5428 -6.5396 -6.5396 -6.5382 -6.5382 -6.5353 -6.5353 -6.5345 -6.5345 -6.5286 -6.5286 -6.5260 -6.5260 -6.5204 -6.5204 -6.5192 -6.5192 -6.5176 -6.5176 -4.0409 -4.0409 -4.0386 -4.0386 -4.0335 -4.0335 -4.0330 -4.0330 -4.0272 -4.0272 -4.0248 -4.0248 -4.0097 -4.0097 -4.0029 -4.0029 -4.0015 -4.0015 -3.9979 -3.9979 -3.9907 -3.9907 -3.9907 -3.9907 -3.9783 -3.9783 -3.9687 -3.9687 -3.9666 -3.9666 -3.9516 -3.9516 -3.9491 -3.9491 -3.9484 -3.9484 1.2914 1.2914 1.7774 1.7774 1.8449 1.8449 1.8460 1.8460 1.9082 1.9082 2.1840 2.1840 2.3459 2.3459 2.5157 2.5157 2.5593 2.5593 2.6672 2.6672 2.7695 2.7695 2.8008 2.8008 2.8424 2.8424 2.9082 2.9082 3.0033 3.0033 3.0218 3.0218 5.8324 5.8324 7.0780 7.0780 7.0893 7.0893 7.2711 7.2711 7.3853 7.3853 7.8031 7.8031 7.8169 7.8169 8.2727 8.2727 8.8616 8.8616 8.8843 8.8843 9.1092 9.1092 9.2160 9.2160 9.3394 9.3394 9.4801 9.4801 9.7262 9.7262 9.7314 9.7314 9.8600 9.8600 9.9201 9.9201 10.4142 10.4142 10.4690 10.4690 10.5282 10.5282 10.5567 10.5567 10.7744 10.7744 10.9029 10.9029 10.9119 10.9119 11.0613 11.0613 11.0624 11.0624 11.0835 11.0835 11.1635 11.1635 11.2815 11.2815 11.5787 11.5787 11.5937 11.5937 12.4280 12.4280 12.5204 12.5204 12.9147 12.9147 12.9903 12.9903 13.0000 13.0000 13.1284 13.1284 13.1707 13.1707 13.2114 13.2114 13.4770 13.4770 13.4844 13.4844 13.5132 13.5132 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 0.9975 0.9975 0.0640 0.0640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7369 ( 16298 PWs) bands (ev): -6.5450 -6.5450 -6.5450 -6.5450 -6.5419 -6.5419 -6.5419 -6.5419 -6.5403 -6.5403 -6.5403 -6.5403 -6.5278 -6.5278 -6.5278 -6.5278 -6.5227 -6.5227 -6.5227 -6.5227 -6.5218 -6.5218 -6.5218 -6.5218 -4.0335 -4.0335 -4.0335 -4.0335 -4.0280 -4.0280 -4.0280 -4.0280 -4.0259 -4.0259 -4.0259 -4.0259 -4.0117 -4.0117 -4.0117 -4.0117 -4.0065 -4.0065 -4.0065 -4.0065 -3.9996 -3.9996 -3.9996 -3.9996 -3.9622 -3.9622 -3.9622 -3.9622 -3.9568 -3.9568 -3.9568 -3.9568 -3.9536 -3.9536 -3.9536 -3.9536 1.9203 1.9203 1.9203 1.9203 1.9227 1.9227 1.9227 1.9227 2.0032 2.0032 2.0032 2.0032 2.4765 2.4765 2.4765 2.4765 2.4866 2.4866 2.4866 2.4866 2.5869 2.5869 2.5869 2.5869 2.8681 2.8681 2.8681 2.8681 2.9244 2.9244 2.9244 2.9244 6.3588 6.3588 6.3588 6.3588 7.1566 7.1566 7.1566 7.1566 7.3500 7.3500 7.3500 7.3500 7.9992 7.9992 7.9992 7.9992 8.6320 8.6320 8.6320 8.6320 9.1807 9.1807 9.1807 9.1807 9.2595 9.2595 9.2595 9.2595 10.0598 10.0598 10.0598 10.0598 10.1127 10.1127 10.1127 10.1127 10.2896 10.2896 10.2896 10.2896 10.6631 10.6631 10.6631 10.6631 10.6646 10.6646 10.6646 10.6646 11.3878 11.3878 11.3878 11.3878 11.4176 11.4176 11.4176 11.4176 11.5961 11.5961 11.5961 11.5961 11.7095 11.7095 11.7095 11.7095 13.0141 13.0141 13.0141 13.0141 13.1107 13.1107 13.1107 13.1107 13.1472 13.1472 13.1472 13.1472 13.1668 13.1668 13.1668 13.1668 13.3213 13.3214 13.3214 13.3215 13.3511 13.3512 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 16280 PWs) bands (ev): -6.5484 -6.5484 -6.5448 -6.5448 -6.5431 -6.5431 -6.5410 -6.5410 -6.5374 -6.5374 -6.5369 -6.5369 -6.5343 -6.5343 -6.5307 -6.5307 -6.5277 -6.5277 -6.5211 -6.5211 -6.5183 -6.5183 -6.5144 -6.5144 -4.0389 -4.0389 -4.0385 -4.0385 -4.0348 -4.0348 -4.0339 -4.0339 -4.0285 -4.0285 -4.0272 -4.0272 -4.0054 -4.0054 -4.0035 -4.0035 -4.0022 -4.0022 -3.9923 -3.9923 -3.9887 -3.9887 -3.9846 -3.9846 -3.9822 -3.9822 -3.9744 -3.9744 -3.9716 -3.9716 -3.9552 -3.9552 -3.9470 -3.9470 -3.9434 -3.9434 1.2791 1.2791 1.6460 1.6460 1.7446 1.7446 1.7866 1.7866 1.8744 1.8744 1.9797 1.9797 2.1629 2.1629 2.3698 2.3698 2.5341 2.5341 2.5462 2.5462 2.7619 2.7619 2.8724 2.8724 2.9732 2.9732 3.0262 3.0262 3.0551 3.0551 3.4670 3.4670 5.6400 5.6400 7.0237 7.0237 7.4275 7.4275 7.8057 7.8057 8.0498 8.0498 8.0887 8.0887 8.3432 8.3432 8.4823 8.4823 8.4946 8.4946 8.7383 8.7383 8.9084 8.9084 8.9508 8.9508 9.2911 9.2911 9.3573 9.3573 9.6008 9.6008 9.8188 9.8188 9.9460 9.9460 10.1146 10.1146 10.1876 10.1876 10.3007 10.3007 10.3863 10.3863 10.4633 10.4633 10.5071 10.5071 10.5171 10.5171 10.5832 10.5832 10.6733 10.6733 10.6824 10.6824 10.9795 10.9795 11.0745 11.0745 11.1901 11.1901 11.7565 11.7565 12.1339 12.1339 12.2937 12.2937 12.3980 12.3980 12.7682 12.7682 12.9079 12.9079 12.9661 12.9661 13.0178 13.0178 13.1241 13.1241 13.1776 13.1776 13.2195 13.2195 13.3234 13.3234 13.7884 13.7884 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 0.9827 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3684 ( 16260 PWs) bands (ev): -6.5481 -6.5481 -6.5453 -6.5453 -6.5439 -6.5439 -6.5410 -6.5410 -6.5377 -6.5377 -6.5361 -6.5361 -6.5334 -6.5334 -6.5290 -6.5290 -6.5266 -6.5266 -6.5214 -6.5214 -6.5192 -6.5192 -6.5167 -6.5167 -4.0404 -4.0404 -4.0375 -4.0375 -4.0337 -4.0337 -4.0316 -4.0316 -4.0281 -4.0281 -4.0224 -4.0224 -4.0117 -4.0117 -4.0071 -4.0071 -4.0004 -4.0004 -3.9967 -3.9967 -3.9921 -3.9921 -3.9909 -3.9909 -3.9757 -3.9757 -3.9703 -3.9703 -3.9646 -3.9646 -3.9515 -3.9515 -3.9503 -3.9503 -3.9487 -3.9487 1.5188 1.5188 1.7744 1.7744 1.8340 1.8340 1.8534 1.8534 1.9059 1.9059 2.0973 2.0973 2.2685 2.2685 2.4007 2.4007 2.5320 2.5320 2.5607 2.5607 2.6978 2.6978 2.7879 2.7879 2.8503 2.8503 2.9661 2.9661 2.9970 2.9970 3.1772 3.1772 5.5941 5.5941 6.8798 6.8798 7.1528 7.1528 7.2441 7.2441 7.6165 7.6165 7.9301 7.9301 8.3223 8.3223 8.5284 8.5284 8.8366 8.8366 8.8642 8.8642 9.0461 9.0461 9.2376 9.2376 9.3553 9.3553 9.4235 9.4235 9.6775 9.6775 9.7460 9.7460 9.9674 9.9674 10.0304 10.0304 10.1422 10.1422 10.2592 10.2592 10.4212 10.4212 10.4688 10.4688 10.8284 10.8284 10.8853 10.8853 10.9203 10.9203 10.9790 10.9790 11.0607 11.0607 11.1952 11.1952 11.2658 11.2658 11.4969 11.4969 11.6026 11.6026 12.0163 12.0163 12.1580 12.1580 12.3329 12.3329 12.5790 12.5790 12.8561 12.8561 12.9099 12.9099 12.9420 12.9420 12.9763 12.9763 13.2468 13.2468 13.2833 13.2833 13.4467 13.4467 13.5122 13.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9750 0.9750 0.1787 0.1787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7369 ( 16260 PWs) bands (ev): -6.5455 -6.5455 -6.5454 -6.5454 -6.5430 -6.5430 -6.5427 -6.5427 -6.5401 -6.5401 -6.5398 -6.5398 -6.5259 -6.5259 -6.5259 -6.5259 -6.5239 -6.5239 -6.5229 -6.5229 -6.5222 -6.5222 -6.5213 -6.5213 -4.0331 -4.0331 -4.0317 -4.0317 -4.0308 -4.0308 -4.0300 -4.0300 -4.0264 -4.0264 -4.0261 -4.0261 -4.0142 -4.0142 -4.0137 -4.0137 -4.0059 -4.0059 -4.0054 -4.0054 -3.9983 -3.9983 -3.9976 -3.9976 -3.9602 -3.9602 -3.9601 -3.9601 -3.9573 -3.9573 -3.9571 -3.9571 -3.9536 -3.9536 -3.9534 -3.9534 1.8937 1.8937 1.8941 1.8941 1.9227 1.9227 1.9227 1.9227 2.1811 2.1811 2.1841 2.1841 2.4155 2.4155 2.4166 2.4166 2.4941 2.4941 2.5069 2.5069 2.5898 2.5898 2.5925 2.5925 2.7815 2.7815 2.8083 2.8083 2.8555 2.8555 2.8760 2.8760 5.9228 5.9228 5.9247 5.9247 7.1007 7.1008 7.1153 7.1153 7.8718 7.8718 7.8815 7.8815 8.3569 8.3569 8.4018 8.4018 8.6727 8.6727 8.6770 8.6770 9.1158 9.1158 9.2136 9.2136 9.3598 9.3598 9.4021 9.4021 9.6784 9.6784 9.8016 9.8016 10.0637 10.0637 10.1045 10.1045 10.1928 10.1928 10.2130 10.2130 10.7583 10.7583 10.7587 10.7587 10.8401 10.8401 10.8438 10.8438 11.2200 11.2200 11.2293 11.2293 11.4266 11.4266 11.4421 11.4421 11.7760 11.7760 11.7995 11.7995 11.9118 11.9118 11.9165 11.9165 12.3991 12.3991 12.4228 12.4228 12.6865 12.6865 12.6884 12.6884 12.7623 12.7623 12.8332 12.8332 13.0470 13.0470 13.0614 13.0614 13.0978 13.0978 13.1085 13.1085 13.3219 13.3221 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 0.8628 0.8628 0.7614 0.7614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16203 PWs) bands (ev): -6.5467 -6.5467 -6.5437 -6.5437 -6.5433 -6.5433 -6.5425 -6.5425 -6.5378 -6.5378 -6.5359 -6.5359 -6.5327 -6.5327 -6.5306 -6.5306 -6.5305 -6.5305 -6.5217 -6.5217 -6.5171 -6.5171 -6.5154 -6.5154 -4.0410 -4.0410 -4.0370 -4.0370 -4.0328 -4.0328 -4.0319 -4.0319 -4.0302 -4.0302 -4.0254 -4.0254 -4.0062 -4.0062 -4.0037 -4.0037 -3.9977 -3.9977 -3.9923 -3.9923 -3.9922 -3.9922 -3.9868 -3.9868 -3.9799 -3.9799 -3.9762 -3.9762 -3.9730 -3.9730 -3.9528 -3.9528 -3.9495 -3.9495 -3.9434 -3.9434 1.5976 1.5976 1.6223 1.6223 1.6451 1.6451 1.7840 1.7840 1.8662 1.8662 1.9262 1.9262 1.9698 1.9698 2.3604 2.3604 2.5043 2.5043 2.5459 2.5459 2.7531 2.7531 2.7638 2.7638 2.8873 2.8873 2.9885 2.9885 3.3909 3.3909 3.4315 3.4315 5.6459 5.6459 7.4031 7.4031 7.4185 7.4185 7.6040 7.6040 7.7785 7.7785 8.1418 8.1418 8.3375 8.3375 8.3864 8.3864 8.4942 8.4942 8.7138 8.7138 9.0518 9.0518 9.2601 9.2601 9.4297 9.4297 9.4451 9.4451 9.4918 9.4918 9.7681 9.7681 9.7708 9.7708 10.1084 10.1084 10.1737 10.1737 10.2043 10.2043 10.2603 10.2603 10.5030 10.5030 10.6222 10.6222 10.6473 10.6473 10.6597 10.6597 10.6636 10.6636 10.7002 10.7002 10.7523 10.7523 10.7854 10.7854 11.8312 11.8312 11.8568 11.8568 12.1313 12.1313 12.1469 12.1469 12.5181 12.5181 12.5962 12.5962 12.6031 12.6031 12.9634 12.9634 13.0807 13.0807 13.1653 13.1653 13.2871 13.2871 13.3007 13.3007 13.4129 13.4129 13.5556 13.5558 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 0.0000 0.0000 k = 0.3333 0.5774 0.3684 ( 16269 PWs) bands (ev): -6.5469 -6.5469 -6.5466 -6.5466 -6.5430 -6.5430 -6.5419 -6.5419 -6.5379 -6.5379 -6.5359 -6.5359 -6.5305 -6.5304 -6.5294 -6.5294 -6.5288 -6.5288 -6.5225 -6.5225 -6.5183 -6.5183 -6.5168 -6.5168 -4.0402 -4.0402 -4.0370 -4.0370 -4.0338 -4.0338 -4.0316 -4.0316 -4.0289 -4.0289 -4.0200 -4.0200 -4.0140 -4.0140 -4.0057 -4.0057 -4.0014 -4.0014 -3.9958 -3.9958 -3.9937 -3.9937 -3.9905 -3.9905 -3.9736 -3.9736 -3.9721 -3.9721 -3.9634 -3.9634 -3.9520 -3.9520 -3.9510 -3.9510 -3.9486 -3.9486 1.7459 1.7459 1.7741 1.7741 1.8249 1.8249 1.8714 1.8714 1.8962 1.8962 2.0091 2.0091 2.1058 2.1058 2.3847 2.3847 2.5083 2.5083 2.5473 2.5473 2.7232 2.7232 2.7462 2.7462 2.8119 2.8119 2.8549 2.8549 3.1802 3.1802 3.2085 3.2085 5.5244 5.5244 6.7866 6.7866 7.2206 7.2206 7.2661 7.2661 7.6663 7.6663 7.8070 7.8070 8.4501 8.4501 8.7790 8.7790 8.8555 8.8555 9.0574 9.0574 9.2018 9.2018 9.2242 9.2242 9.3340 9.3340 9.3957 9.3957 9.5422 9.5422 9.6710 9.6710 9.8846 9.8846 10.1204 10.1204 10.1301 10.1301 10.1868 10.1868 10.4766 10.4766 10.4834 10.4834 10.6881 10.6881 10.7866 10.7866 10.8329 10.8329 11.1212 11.1212 11.1664 11.1664 11.1672 11.1672 11.2210 11.2210 11.5590 11.5590 11.5741 11.5741 12.2406 12.2406 12.2949 12.2949 12.3443 12.3443 12.4634 12.4634 12.6724 12.6724 12.7672 12.7672 12.9514 12.9514 12.9573 12.9573 12.9841 12.9841 13.4211 13.4212 13.4526 13.4526 13.5246 13.5249 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 0.9969 0.9969 0.9967 0.9967 0.8540 0.8540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7369 ( 16278 PWs) bands (ev): -6.5458 -6.5458 -6.5458 -6.5458 -6.5430 -6.5430 -6.5430 -6.5430 -6.5398 -6.5398 -6.5398 -6.5398 -6.5257 -6.5257 -6.5257 -6.5257 -6.5230 -6.5230 -6.5230 -6.5230 -6.5220 -6.5220 -6.5220 -6.5220 -4.0314 -4.0314 -4.0314 -4.0314 -4.0299 -4.0299 -4.0299 -4.0299 -4.0290 -4.0290 -4.0290 -4.0290 -4.0150 -4.0150 -4.0150 -4.0150 -4.0041 -4.0041 -4.0041 -4.0041 -3.9976 -3.9976 -3.9976 -3.9976 -3.9597 -3.9597 -3.9597 -3.9597 -3.9568 -3.9568 -3.9568 -3.9568 -3.9538 -3.9538 -3.9538 -3.9538 1.8931 1.8931 1.8931 1.8931 1.9183 1.9183 1.9183 1.9183 2.3184 2.3184 2.3184 2.3184 2.3711 2.3711 2.3711 2.3711 2.4947 2.4947 2.4947 2.4947 2.5944 2.5944 2.5944 2.5944 2.7735 2.7735 2.7735 2.7735 2.7892 2.7892 2.7892 2.7892 5.7788 5.7788 5.7788 5.7788 7.3909 7.3909 7.3909 7.3909 7.5016 7.5016 7.5016 7.5016 8.6600 8.6600 8.6600 8.6600 9.0673 9.0673 9.0673 9.0673 9.1771 9.1771 9.1771 9.1771 9.3545 9.3545 9.3545 9.3545 9.7190 9.7190 9.7190 9.7190 9.7795 9.7795 9.7795 9.7795 10.2715 10.2715 10.2715 10.2715 10.8548 10.8548 10.8548 10.8548 10.8576 10.8576 10.8576 10.8576 11.0738 11.0738 11.0738 11.0738 11.5924 11.5924 11.5924 11.5924 11.6349 11.6349 11.6349 11.6349 11.9566 11.9566 11.9566 11.9566 12.5713 12.5713 12.5713 12.5713 12.6442 12.6442 12.6442 12.6442 12.6585 12.6585 12.6585 12.6585 12.7972 12.7972 12.7972 12.7972 13.1114 13.1114 13.1117 13.1124 13.1133 13.1133 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 0.0000 0.0000 the Fermi energy is 11.2451 ev ! total energy = -1109.19094944 Ry Harris-Foulkes estimate = -1109.19094944 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -294.75082729 Ry hartree contribution = 262.53856584 Ry xc contribution = -305.38607345 Ry ewald contribution = -771.59174761 Ry smearing contrib. (-TS) = -0.00086693 Ry convergence has been achieved in 13 iterations Writing output data file Zr5CdPb3.save init_run : 6.56s CPU 6.87s WALL ( 1 calls) electrons : 177.48s CPU 185.77s WALL ( 1 calls) Called by init_run: wfcinit : 5.21s CPU 5.25s WALL ( 1 calls) potinit : 0.20s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 150.09s CPU 153.17s WALL ( 14 calls) sum_band : 22.66s CPU 25.32s WALL ( 14 calls) v_of_rho : 0.51s CPU 0.51s WALL ( 14 calls) v_h : 0.05s CPU 0.05s WALL ( 14 calls) v_xc : 0.46s CPU 0.47s WALL ( 14 calls) newd : 3.89s CPU 6.53s WALL ( 14 calls) mix_rho : 0.32s CPU 0.32s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.23s WALL ( 261 calls) cegterg : 146.28s CPU 149.16s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.33s WALL ( 126 calls) addusdens : 3.00s CPU 5.45s WALL ( 14 calls) Called by *egterg: h_psi : 86.64s CPU 87.93s WALL ( 672 calls) s_psi : 8.22s CPU 8.16s WALL ( 672 calls) g_psi : 0.13s CPU 0.12s WALL ( 537 calls) cdiaghg : 39.78s CPU 39.89s WALL ( 654 calls) cegterg:over : 6.78s CPU 6.81s WALL ( 537 calls) cegterg:upda : 4.66s CPU 4.71s WALL ( 537 calls) cegterg:last : 2.10s CPU 2.11s WALL ( 135 calls) cdiaghg:chol : 1.86s CPU 1.92s WALL ( 654 calls) cdiaghg:inve : 1.62s CPU 1.58s WALL ( 654 calls) cdiaghg:para : 3.26s CPU 3.20s WALL ( 1308 calls) Called by h_psi: h_psi:vloc : 71.02s CPU 72.09s WALL ( 672 calls) h_psi:vnl : 15.44s CPU 15.68s WALL ( 672 calls) add_vuspsi : 7.64s CPU 7.88s WALL ( 672 calls) General routines calbec : 10.56s CPU 10.46s WALL ( 798 calls) fft : 1.27s CPU 1.24s WALL ( 428 calls) ffts : 0.06s CPU 0.06s WALL ( 112 calls) fftw : 76.31s CPU 77.56s WALL ( 306492 calls) interpolate : 0.37s CPU 0.39s WALL ( 112 calls) Parallel routines fft_scatter : 45.46s CPU 46.05s WALL ( 307032 calls) PWSCF : 3m11.32s CPU 3m23.17s WALL This run was terminated on: 6: 8:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=