Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:52:22 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Zn.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 70 51 14 2750 1691 248 Max 71 52 15 2753 1706 251 Sum 5065 3679 1027 198119 122227 17937 bravais-lattice index = 14 lattice parameter (alat) = 16.3131 a.u. unit-cell volume = 2559.5051 (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 = 276.0000 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)= 16.313060 celldm(2)= 1.000000 celldm(3)= 0.680799 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 0.680799 ) 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 1.468862 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 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 PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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) Sn 14.00 118.71000 Sn( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 ) ( 0.3403997 ) 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 0.3672154), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7344308), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3672154), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7344308), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3672154), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7344308), 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: 198119 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 122227 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 424, 178) NL pseudopotentials 1.40 Mb ( 212, 432) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2752) G-vector shells 0.01 Mb ( 1324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.61 Mb ( 424, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.35 Mb ( 432, 2, 178) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 147.96496, renormalised to 148.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 76.7 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 = 2.63E-04, avg # of iterations = 2.6 total cpu time spent up to now is 31.3 secs total energy = -1372.77953338 Ry Harris-Foulkes estimate = -1373.07106765 Ry estimated scf accuracy < 0.41795327 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 6.8 total cpu time spent up to now is 54.6 secs total energy = -1372.38684339 Ry Harris-Foulkes estimate = -1373.44215493 Ry estimated scf accuracy < 4.28072551 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 5.8 total cpu time spent up to now is 74.0 secs total energy = -1372.88471926 Ry Harris-Foulkes estimate = -1373.02919030 Ry estimated scf accuracy < 0.60476751 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 2.6 total cpu time spent up to now is 85.0 secs total energy = -1372.94667569 Ry Harris-Foulkes estimate = -1372.96415325 Ry estimated scf accuracy < 0.04405238 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 6.7 total cpu time spent up to now is 103.2 secs total energy = -1372.95917838 Ry Harris-Foulkes estimate = -1372.96163909 Ry estimated scf accuracy < 0.00888360 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-06, avg # of iterations = 2.6 total cpu time spent up to now is 114.2 secs total energy = -1372.95980544 Ry Harris-Foulkes estimate = -1372.96011638 Ry estimated scf accuracy < 0.00185222 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.25E-06, avg # of iterations = 7.0 total cpu time spent up to now is 130.3 secs total energy = -1372.96012027 Ry Harris-Foulkes estimate = -1372.96014491 Ry estimated scf accuracy < 0.00007383 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 6.3 total cpu time spent up to now is 148.0 secs total energy = -1372.96013753 Ry Harris-Foulkes estimate = -1372.96015918 Ry estimated scf accuracy < 0.00010744 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 2.2 total cpu time spent up to now is 157.8 secs total energy = -1372.96014525 Ry Harris-Foulkes estimate = -1372.96014585 Ry estimated scf accuracy < 0.00000250 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 5.4 total cpu time spent up to now is 174.6 secs total energy = -1372.96014694 Ry Harris-Foulkes estimate = -1372.96014701 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 4.2 total cpu time spent up to now is 189.1 secs total energy = -1372.96014694 Ry Harris-Foulkes estimate = -1372.96014707 Ry estimated scf accuracy < 0.00000080 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.8 total cpu time spent up to now is 200.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15253 PWs) bands (ev): -10.6696 -10.6696 -10.6657 -10.6657 -10.6657 -10.6657 -10.6527 -10.6527 -10.6524 -10.6524 -10.6517 -10.6517 -10.6460 -10.6460 -10.6459 -10.6459 -10.6425 -10.6425 -10.6400 -10.6400 -10.6393 -10.6393 -10.6386 -10.6386 -9.6468 -9.6468 -9.6460 -9.6460 -9.6453 -9.6453 -9.6399 -9.6399 -9.6382 -9.6382 -9.6355 -9.6355 -9.6201 -9.6201 -9.6193 -9.6193 -9.6156 -9.6156 -9.6122 -9.6122 -9.6116 -9.6116 -9.6100 -9.6100 -9.6082 -9.6082 -9.6075 -9.6075 -9.6041 -9.6041 -9.6017 -9.6017 -9.6016 -9.6016 -9.6011 -9.6011 1.2802 1.2802 2.7094 2.7094 2.7183 2.7183 3.4343 3.4343 3.5146 3.5146 3.5570 3.5570 3.6048 3.6048 3.6124 3.6124 3.6677 3.6677 3.8294 3.8294 3.9066 3.9066 3.9848 3.9848 4.0181 4.0181 4.0306 4.0306 4.0917 4.0917 4.1005 4.1005 5.2294 5.2294 6.2017 6.2017 6.9124 6.9124 7.1817 7.1817 7.2641 7.2641 7.7143 7.7143 7.7330 7.7330 7.8667 7.8667 8.0203 8.0203 8.0943 8.0943 8.3844 8.3844 8.5301 8.5301 8.5693 8.5693 8.8951 8.8951 9.0024 9.0024 9.1739 9.1739 9.3790 9.3790 9.4091 9.4091 9.5523 9.5523 9.5901 9.5901 9.8163 9.8163 9.8206 9.8206 9.9176 9.9176 10.0624 10.0624 10.1852 10.1852 10.2459 10.2459 10.2481 10.2481 10.3849 10.3849 10.3874 10.3874 10.9384 10.9384 10.9839 10.9839 11.5283 11.5283 11.7622 11.7622 11.8241 11.8241 12.4753 12.4753 12.8261 12.8261 12.8326 12.8326 12.8439 12.8439 12.9557 12.9557 13.0179 13.0179 13.0437 13.0437 13.0536 13.0536 13.1283 13.1283 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 0.3672 ( 15277 PWs) bands (ev): -10.6674 -10.6674 -10.6648 -10.6648 -10.6645 -10.6645 -10.6559 -10.6559 -10.6553 -10.6553 -10.6547 -10.6547 -10.6448 -10.6448 -10.6437 -10.6437 -10.6409 -10.6409 -10.6402 -10.6402 -10.6393 -10.6393 -10.6388 -10.6388 -9.6471 -9.6471 -9.6453 -9.6453 -9.6449 -9.6449 -9.6388 -9.6388 -9.6371 -9.6371 -9.6355 -9.6355 -9.6210 -9.6210 -9.6201 -9.6201 -9.6177 -9.6177 -9.6154 -9.6154 -9.6131 -9.6131 -9.6129 -9.6129 -9.6070 -9.6070 -9.6036 -9.6036 -9.6017 -9.6017 -9.6014 -9.6014 -9.6009 -9.6009 -9.6004 -9.6004 1.5741 1.5741 2.8899 2.8899 2.9016 2.9016 3.4377 3.4377 3.5020 3.5020 3.5460 3.5460 3.5494 3.5494 3.6098 3.6098 3.6108 3.6108 3.6704 3.6704 3.8619 3.8619 3.9007 3.9007 3.9845 3.9845 4.0199 4.0199 4.0530 4.0530 4.0748 4.0748 5.3752 5.3752 6.5445 6.5445 6.6419 6.6419 6.6755 6.6755 6.8190 6.8190 7.4183 7.4183 7.5009 7.5009 7.6021 7.6021 8.3473 8.3473 8.5035 8.5035 8.5162 8.5162 8.5834 8.5834 8.6068 8.6068 8.8065 8.8065 9.0384 9.0384 9.1033 9.1033 9.2541 9.2541 9.2593 9.2593 9.8473 9.8473 9.8817 9.8817 9.8974 9.8974 9.9008 9.9008 10.2766 10.2766 10.2825 10.2825 10.3325 10.3325 10.5689 10.5689 10.5795 10.5795 10.5883 10.5883 10.7370 10.7370 10.7581 10.7581 11.0037 11.0037 11.0560 11.0560 11.8791 11.8791 11.9630 11.9630 12.5641 12.5641 12.5664 12.5664 12.5704 12.5704 12.8084 12.8084 12.8160 12.8160 12.8292 12.8292 13.0454 13.0454 13.0737 13.0737 13.1414 13.1414 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 0.9998 0.9998 0.9996 0.9996 0.0401 0.0401 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7344 ( 15288 PWs) bands (ev): -10.6614 -10.6614 -10.6614 -10.6614 -10.6612 -10.6612 -10.6612 -10.6612 -10.6605 -10.6605 -10.6605 -10.6605 -10.6418 -10.6418 -10.6418 -10.6418 -10.6406 -10.6406 -10.6406 -10.6406 -10.6394 -10.6394 -10.6394 -10.6394 -9.6423 -9.6423 -9.6423 -9.6423 -9.6412 -9.6412 -9.6412 -9.6412 -9.6405 -9.6405 -9.6405 -9.6405 -9.6205 -9.6205 -9.6205 -9.6205 -9.6179 -9.6179 -9.6179 -9.6179 -9.6155 -9.6155 -9.6155 -9.6155 -9.6024 -9.6024 -9.6024 -9.6024 -9.6009 -9.6009 -9.6009 -9.6009 -9.6003 -9.6003 -9.6003 -9.6003 2.3842 2.3842 2.3842 2.3842 3.3004 3.3004 3.3004 3.3004 3.3207 3.3207 3.3207 3.3207 3.6082 3.6082 3.6082 3.6082 3.6410 3.6410 3.6410 3.6410 3.9330 3.9330 3.9330 3.9330 3.9652 3.9652 3.9652 3.9652 4.0083 4.0083 4.0083 4.0083 5.8773 5.8773 5.8773 5.8773 6.7582 6.7582 6.7582 6.7582 6.7976 6.7976 6.7976 6.7976 7.4291 7.4291 7.4291 7.4291 8.3995 8.3995 8.3995 8.3995 8.5413 8.5413 8.5413 8.5413 8.5798 8.5798 8.5798 8.5798 9.4240 9.4240 9.4240 9.4240 9.4445 9.4445 9.4445 9.4445 9.6261 9.6261 9.6261 9.6261 10.0545 10.0545 10.0545 10.0545 10.0751 10.0751 10.0751 10.0751 10.8501 10.8501 10.8501 10.8501 10.8720 10.8720 10.8720 10.8720 11.0863 11.0863 11.0863 11.0863 11.1223 11.1223 11.1223 11.1223 12.5330 12.5330 12.5330 12.5330 12.5728 12.5728 12.5728 12.5728 12.7074 12.7074 12.7074 12.7074 12.9263 12.9263 12.9264 12.9264 12.9296 12.9296 12.9296 12.9296 13.0104 13.0104 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 ( 15322 PWs) bands (ev): -10.6685 -10.6685 -10.6665 -10.6665 -10.6657 -10.6657 -10.6529 -10.6529 -10.6523 -10.6523 -10.6520 -10.6520 -10.6459 -10.6459 -10.6441 -10.6441 -10.6430 -10.6430 -10.6407 -10.6407 -10.6400 -10.6400 -10.6387 -10.6387 -9.6467 -9.6467 -9.6460 -9.6460 -9.6450 -9.6450 -9.6384 -9.6384 -9.6383 -9.6383 -9.6365 -9.6365 -9.6189 -9.6189 -9.6184 -9.6184 -9.6157 -9.6157 -9.6147 -9.6147 -9.6118 -9.6118 -9.6102 -9.6102 -9.6087 -9.6087 -9.6065 -9.6065 -9.6031 -9.6031 -9.6030 -9.6030 -9.6017 -9.6017 -9.6013 -9.6013 1.5776 1.5776 2.3230 2.3230 2.6515 2.6515 3.3142 3.3142 3.4325 3.4325 3.4609 3.4609 3.5644 3.5644 3.6212 3.6212 3.7212 3.7212 3.7933 3.7933 3.9067 3.9067 3.9417 3.9417 4.0179 4.0179 4.0819 4.0819 4.0991 4.0991 4.3080 4.3080 5.2905 5.2905 6.5175 6.5175 7.0261 7.0261 7.2005 7.2005 7.6062 7.6062 7.6233 7.6233 7.6914 7.6914 7.8240 7.8240 8.0256 8.0256 8.1443 8.1443 8.1884 8.1884 8.2848 8.2848 8.6444 8.6444 8.7896 8.7896 8.9460 8.9460 9.3179 9.3179 9.4574 9.4574 9.5438 9.5438 9.6679 9.6679 9.7293 9.7293 9.8261 9.8261 9.8670 9.8670 9.9184 9.9184 9.9947 9.9947 10.0042 10.0042 10.0937 10.0937 10.1367 10.1367 10.4922 10.4922 10.5271 10.5271 10.5574 10.5574 11.3184 11.3184 11.6442 11.6442 11.7458 11.7458 11.9087 11.9087 12.3488 12.3488 12.5268 12.5268 12.5571 12.5571 12.6243 12.6243 12.7477 12.7477 12.8372 12.8372 13.0209 13.0209 13.0324 13.0324 13.4871 13.4874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3672 ( 15290 PWs) bands (ev): -10.6668 -10.6668 -10.6653 -10.6653 -10.6643 -10.6643 -10.6559 -10.6559 -10.6556 -10.6556 -10.6546 -10.6546 -10.6441 -10.6441 -10.6429 -10.6429 -10.6419 -10.6419 -10.6404 -10.6404 -10.6397 -10.6397 -10.6385 -10.6385 -9.6465 -9.6465 -9.6457 -9.6457 -9.6450 -9.6450 -9.6382 -9.6382 -9.6372 -9.6372 -9.6360 -9.6360 -9.6212 -9.6212 -9.6191 -9.6191 -9.6176 -9.6176 -9.6166 -9.6166 -9.6142 -9.6142 -9.6119 -9.6119 -9.6059 -9.6059 -9.6035 -9.6035 -9.6029 -9.6029 -9.6020 -9.6020 -9.6008 -9.6008 -9.5994 -9.5994 1.8574 1.8574 2.5505 2.5505 2.8315 2.8315 3.3736 3.3736 3.4150 3.4150 3.5051 3.5051 3.5457 3.5457 3.5934 3.5934 3.6415 3.6415 3.7144 3.7144 3.9011 3.9011 3.9331 3.9331 3.9965 3.9965 4.0122 4.0122 4.0609 4.0609 4.0869 4.0869 5.1787 5.1787 6.3737 6.3737 6.6892 6.6892 6.7192 6.7192 7.1855 7.1855 7.3995 7.3995 7.9308 7.9308 8.0815 8.0815 8.1897 8.1897 8.3533 8.3533 8.4471 8.4471 8.6927 8.6927 8.7246 8.7246 8.7555 8.7555 9.0765 9.0765 9.1700 9.1700 9.2947 9.2947 9.4205 9.4205 9.4727 9.4727 9.6867 9.6867 9.8332 9.8332 9.8470 9.8470 10.2898 10.2898 10.2982 10.2982 10.3907 10.3907 10.4221 10.4221 10.5810 10.5810 10.6773 10.6773 10.6986 10.6986 10.9041 10.9041 11.0672 11.0672 11.5200 11.5200 11.5905 11.5905 11.8446 11.8446 12.0928 12.0928 12.4509 12.4509 12.4880 12.4880 12.5706 12.5706 12.5931 12.5931 12.8094 12.8094 12.8832 12.8832 13.0392 13.0392 13.2533 13.2888 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 0.9997 0.9997 0.7701 0.7701 0.4126 0.4126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7344 ( 15224 PWs) bands (ev): -10.6619 -10.6619 -10.6619 -10.6619 -10.6613 -10.6613 -10.6612 -10.6612 -10.6600 -10.6600 -10.6600 -10.6600 -10.6421 -10.6421 -10.6421 -10.6421 -10.6404 -10.6404 -10.6402 -10.6402 -10.6394 -10.6394 -10.6392 -10.6392 -9.6421 -9.6421 -9.6419 -9.6419 -9.6417 -9.6417 -9.6415 -9.6415 -9.6407 -9.6407 -9.6407 -9.6407 -9.6206 -9.6206 -9.6203 -9.6203 -9.6186 -9.6186 -9.6180 -9.6180 -9.6152 -9.6152 -9.6150 -9.6150 -9.6029 -9.6029 -9.6027 -9.6027 -9.6014 -9.6014 -9.6012 -9.6012 -9.5991 -9.5991 -9.5990 -9.5990 2.6115 2.6115 2.6118 2.6118 3.1010 3.1010 3.1055 3.1055 3.2428 3.2428 3.2488 3.2488 3.6004 3.6004 3.6073 3.6073 3.6300 3.6300 3.6403 3.6403 3.9259 3.9259 3.9280 3.9280 3.9686 3.9686 3.9718 3.9718 3.9963 3.9963 3.9969 3.9969 5.4447 5.4447 5.4455 5.4455 6.6428 6.6428 6.6464 6.6464 7.4836 7.4836 7.4841 7.4841 7.9783 7.9783 7.9896 7.9896 8.0899 8.0899 8.1344 8.1344 8.5272 8.5272 8.5806 8.5806 8.7779 8.7779 8.7798 8.7798 9.1418 9.1418 9.1620 9.1620 9.4524 9.4524 9.4536 9.4536 9.5226 9.5226 9.5249 9.5249 10.1565 10.1565 10.1632 10.1632 10.2056 10.2056 10.2121 10.2121 10.6270 10.6270 10.6274 10.6274 10.9068 10.9068 10.9111 10.9111 11.2171 11.2171 11.2354 11.2354 11.3849 11.3849 11.3968 11.3968 11.8769 11.8769 11.9011 11.9011 12.1988 12.1988 12.2099 12.2099 12.3172 12.3172 12.3501 12.3501 12.6864 12.6864 12.6954 12.6954 12.7102 12.7102 12.7170 12.7170 12.9397 12.9397 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 0.9927 0.9927 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15276 PWs) bands (ev): -10.6680 -10.6680 -10.6666 -10.6666 -10.6659 -10.6659 -10.6532 -10.6532 -10.6525 -10.6525 -10.6516 -10.6516 -10.6468 -10.6468 -10.6420 -10.6420 -10.6414 -10.6414 -10.6408 -10.6408 -10.6407 -10.6407 -10.6405 -10.6405 -9.6467 -9.6467 -9.6460 -9.6460 -9.6445 -9.6445 -9.6388 -9.6388 -9.6375 -9.6375 -9.6366 -9.6366 -9.6192 -9.6192 -9.6189 -9.6189 -9.6147 -9.6147 -9.6127 -9.6127 -9.6126 -9.6126 -9.6120 -9.6120 -9.6073 -9.6073 -9.6056 -9.6056 -9.6045 -9.6045 -9.6045 -9.6045 -9.6011 -9.6011 -9.6011 -9.6011 2.0164 2.0164 2.0205 2.0205 2.3634 2.3634 3.3077 3.3077 3.4320 3.4320 3.4473 3.4473 3.4601 3.4601 3.5799 3.5799 3.7653 3.7653 3.7667 3.7667 3.9072 3.9072 4.0178 4.0178 4.0758 4.0758 4.0784 4.0784 4.2238 4.2238 4.2680 4.2680 5.3312 5.3312 6.9558 6.9558 6.9577 6.9577 7.2328 7.2328 7.2697 7.2697 7.3895 7.3895 7.6796 7.6796 7.8400 7.8400 7.9634 7.9634 8.0844 8.0844 8.3624 8.3624 8.7813 8.7813 8.7875 8.7875 8.8362 8.8362 8.9574 8.9574 9.0487 9.0487 9.2863 9.2863 9.5731 9.5731 9.5920 9.5920 9.6576 9.6576 9.6649 9.6649 9.9772 9.9772 10.0874 10.0874 10.1032 10.1032 10.1110 10.1110 10.1446 10.1446 10.1762 10.1762 10.1770 10.1770 10.2253 10.2253 11.2642 11.2642 11.3010 11.3010 11.5656 11.5656 11.6295 11.6295 12.0950 12.0950 12.1391 12.1391 12.1571 12.1571 12.6332 12.6332 12.6785 12.6785 12.9807 12.9808 12.9854 12.9854 13.0375 13.0375 13.1302 13.1303 13.1528 13.1529 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 0.3672 ( 15252 PWs) bands (ev): -10.6664 -10.6664 -10.6657 -10.6657 -10.6642 -10.6642 -10.6560 -10.6560 -10.6559 -10.6559 -10.6544 -10.6544 -10.6447 -10.6447 -10.6415 -10.6415 -10.6413 -10.6413 -10.6409 -10.6409 -10.6397 -10.6397 -10.6392 -10.6392 -9.6461 -9.6461 -9.6457 -9.6457 -9.6452 -9.6452 -9.6379 -9.6379 -9.6372 -9.6372 -9.6362 -9.6362 -9.6207 -9.6207 -9.6203 -9.6203 -9.6170 -9.6170 -9.6166 -9.6166 -9.6134 -9.6134 -9.6126 -9.6126 -9.6052 -9.6052 -9.6042 -9.6042 -9.6029 -9.6029 -9.6017 -9.6017 -9.6015 -9.6015 -9.5991 -9.5991 2.2693 2.2693 2.2731 2.2731 2.5824 2.5824 3.3386 3.3386 3.4205 3.4205 3.4351 3.4351 3.5171 3.5171 3.5875 3.5875 3.7093 3.7093 3.7341 3.7341 3.9017 3.9017 3.9849 3.9849 4.0011 4.0011 4.0114 4.0114 4.0813 4.0813 4.1039 4.1039 5.1343 5.1343 6.2904 6.2904 6.7452 6.7452 6.7718 6.7718 7.2436 7.2436 7.2851 7.2851 7.9525 7.9525 8.3535 8.3535 8.3736 8.3736 8.4709 8.4709 8.4932 8.4932 8.7030 8.7030 8.7093 8.7093 8.8787 8.8787 8.9073 8.9073 9.0967 9.0967 9.3645 9.3645 9.4369 9.4369 9.4432 9.4432 9.5195 9.5195 9.8682 9.8682 9.8735 9.8735 10.1326 10.1326 10.3024 10.3024 10.3076 10.3076 10.5163 10.5163 10.6512 10.6512 10.6606 10.6606 10.6728 10.6728 10.9188 10.9188 10.9402 10.9402 11.7797 11.7797 11.8046 11.8046 11.9122 11.9122 11.9712 11.9712 12.2708 12.2708 12.3246 12.3246 12.4472 12.4472 12.4582 12.4582 12.6243 12.6243 13.0665 13.0666 13.0775 13.0776 13.1045 13.1047 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 0.9580 0.9580 0.9196 0.9196 0.8235 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7344 ( 15270 PWs) bands (ev): -10.6618 -10.6618 -10.6618 -10.6618 -10.6617 -10.6617 -10.6617 -10.6617 -10.6598 -10.6598 -10.6598 -10.6598 -10.6423 -10.6423 -10.6423 -10.6423 -10.6400 -10.6400 -10.6400 -10.6400 -10.6394 -10.6394 -10.6394 -10.6394 -9.6418 -9.6418 -9.6418 -9.6418 -9.6415 -9.6415 -9.6415 -9.6415 -9.6411 -9.6411 -9.6411 -9.6411 -9.6204 -9.6204 -9.6204 -9.6204 -9.6186 -9.6186 -9.6186 -9.6186 -9.6148 -9.6148 -9.6148 -9.6148 -9.6028 -9.6028 -9.6028 -9.6028 -9.6016 -9.6016 -9.6016 -9.6016 -9.5986 -9.5986 -9.5986 -9.5986 2.9250 2.9250 2.9250 2.9250 2.9257 2.9257 2.9257 2.9257 3.0791 3.0791 3.0791 3.0791 3.6019 3.6019 3.6019 3.6019 3.6284 3.6284 3.6284 3.6284 3.9250 3.9250 3.9250 3.9250 3.9744 3.9744 3.9744 3.9744 3.9870 3.9870 3.9870 3.9870 5.3074 5.3074 5.3074 5.3074 7.0113 7.0113 7.0113 7.0113 7.0564 7.0564 7.0564 7.0564 8.2634 8.2634 8.2634 8.2634 8.5520 8.5520 8.5520 8.5520 8.5707 8.5707 8.5707 8.5707 8.7420 8.7420 8.7420 8.7420 9.1160 9.1160 9.1160 9.1160 9.1359 9.1359 9.1359 9.1359 9.5982 9.5982 9.5982 9.5982 10.2198 10.2198 10.2198 10.2198 10.2301 10.2301 10.2301 10.2301 10.5075 10.5075 10.5075 10.5075 11.0390 11.0390 11.0390 11.0390 11.0415 11.0415 11.0415 11.0415 11.4049 11.4049 11.4049 11.4049 12.1628 12.1628 12.1628 12.1628 12.1926 12.1926 12.1926 12.1926 12.1940 12.1940 12.1940 12.1940 12.3686 12.3686 12.3686 12.3686 12.6785 12.6785 12.6785 12.6787 12.6941 12.6941 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 10.6938 ev ! total energy = -1372.96014700 Ry Harris-Foulkes estimate = -1372.96014700 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -523.35955004 Ry hartree contribution = 388.40786086 Ry xc contribution = -448.62154753 Ry ewald contribution = -789.38583853 Ry smearing contrib. (-TS) = -0.00107175 Ry convergence has been achieved in 12 iterations Writing output data file Zr5ZnSn3.save init_run : 6.31s CPU 6.47s WALL ( 1 calls) electrons : 190.32s CPU 191.66s WALL ( 1 calls) Called by init_run: wfcinit : 5.84s CPU 5.89s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 168.64s CPU 169.71s WALL ( 13 calls) sum_band : 19.64s CPU 19.81s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.12s WALL ( 13 calls) newd : 1.83s CPU 1.87s WALL ( 13 calls) mix_rho : 0.11s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.21s WALL ( 243 calls) cegterg : 165.85s CPU 166.88s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.28s WALL ( 117 calls) addusdens : 1.04s CPU 1.05s WALL ( 13 calls) Called by *egterg: h_psi : 95.45s CPU 96.35s WALL ( 647 calls) s_psi : 7.16s CPU 7.06s WALL ( 647 calls) g_psi : 0.07s CPU 0.10s WALL ( 521 calls) cdiaghg : 52.89s CPU 53.06s WALL ( 629 calls) cegterg:over : 6.41s CPU 6.46s WALL ( 521 calls) cegterg:upda : 4.43s CPU 4.37s WALL ( 521 calls) cegterg:last : 1.54s CPU 1.54s WALL ( 117 calls) cdiaghg:chol : 2.09s CPU 2.10s WALL ( 629 calls) cdiaghg:inve : 1.74s CPU 1.75s WALL ( 629 calls) cdiaghg:para : 3.73s CPU 3.80s WALL ( 1258 calls) Called by h_psi: h_psi:vloc : 81.50s CPU 82.49s WALL ( 647 calls) h_psi:vnl : 13.75s CPU 13.65s WALL ( 647 calls) add_vuspsi : 6.83s CPU 6.74s WALL ( 647 calls) General routines calbec : 9.33s CPU 9.32s WALL ( 764 calls) fft : 0.38s CPU 0.38s WALL ( 397 calls) ffts : 0.09s CPU 0.08s WALL ( 104 calls) fftw : 93.14s CPU 94.20s WALL ( 279516 calls) interpolate : 0.18s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 64.47s CPU 64.89s WALL ( 280017 calls) PWSCF : 3m25.24s CPU 3m29.15s WALL This run was terminated on: 9:55:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=