Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:34: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 66 53 14 2536 1811 262 Max 67 54 15 2541 1827 267 Sum 4807 3853 1069 182751 130971 19059 bravais-lattice index = 14 lattice parameter (alat) = 16.7014 a.u. unit-cell volume = 2738.9644 (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 = 250.0000 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)= 16.701398 celldm(2)= 1.000000 celldm(3)= 0.678887 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 0.678887 ) 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 1.473000 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Pb 14.00 207.20000 Pb( 1.00) Sn 14.00 118.71000 Sn( 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 ) ( 0.3394433 ) 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 0.3682500), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7365000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3682500), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7365000), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3682500), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7365000), 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: 182751 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 130971 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 460, 182) NL pseudopotentials 1.52 Mb ( 230, 432) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2541) G-vector shells 0.01 Mb ( 1206) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 460, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.40 Mb ( 432, 2, 182) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 151.96999, renormalised to 152.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 75.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.3 total cpu time spent up to now is 24.2 secs total energy = -1234.10823531 Ry Harris-Foulkes estimate = -1234.57589929 Ry estimated scf accuracy < 0.63537093 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 7.0 total cpu time spent up to now is 42.0 secs total energy = -1233.66514793 Ry Harris-Foulkes estimate = -1235.00155278 Ry estimated scf accuracy < 4.88912963 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 6.1 total cpu time spent up to now is 57.7 secs total energy = -1234.27334847 Ry Harris-Foulkes estimate = -1234.55704663 Ry estimated scf accuracy < 1.21095683 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 3.6 total cpu time spent up to now is 67.1 secs total energy = -1234.38764038 Ry Harris-Foulkes estimate = -1234.39741678 Ry estimated scf accuracy < 0.02610819 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 9.9 total cpu time spent up to now is 89.5 secs total energy = -1234.39962339 Ry Harris-Foulkes estimate = -1234.40363514 Ry estimated scf accuracy < 0.00966585 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 3.0 total cpu time spent up to now is 98.4 secs total energy = -1234.40066735 Ry Harris-Foulkes estimate = -1234.40109598 Ry estimated scf accuracy < 0.00175873 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 7.3 total cpu time spent up to now is 111.5 secs total energy = -1234.40106668 Ry Harris-Foulkes estimate = -1234.40110044 Ry estimated scf accuracy < 0.00017039 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.9 total cpu time spent up to now is 120.1 secs total energy = -1234.40108093 Ry Harris-Foulkes estimate = -1234.40108698 Ry estimated scf accuracy < 0.00002104 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 5.1 total cpu time spent up to now is 131.6 secs total energy = -1234.40108762 Ry Harris-Foulkes estimate = -1234.40108866 Ry estimated scf accuracy < 0.00000574 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 3.2 total cpu time spent up to now is 139.8 secs total energy = -1234.40108787 Ry Harris-Foulkes estimate = -1234.40108805 Ry estimated scf accuracy < 0.00000086 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-10, avg # of iterations = 4.9 total cpu time spent up to now is 151.0 secs total energy = -1234.40108813 Ry Harris-Foulkes estimate = -1234.40108815 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-11, avg # of iterations = 2.8 total cpu time spent up to now is 159.3 secs total energy = -1234.40108813 Ry Harris-Foulkes estimate = -1234.40108814 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 4.7 total cpu time spent up to now is 169.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16363 PWs) bands (ev): -10.3914 -10.3914 -10.3144 -10.3144 -10.2855 -10.2855 -10.2620 -10.2620 -9.3968 -9.3968 -9.3559 -9.3559 -9.2420 -9.2420 -9.2253 -9.2253 -9.2114 -9.2114 -9.1740 -9.1740 -6.3009 -6.3009 -6.3001 -6.3001 -6.2960 -6.2960 -6.2886 -6.2886 -6.2846 -6.2846 -6.2833 -6.2833 -6.2769 -6.2769 -6.2767 -6.2767 -6.2693 -6.2693 -6.2684 -6.2684 -6.2617 -6.2617 -6.2577 -6.2577 -3.7882 -3.7882 -3.7859 -3.7859 -3.7852 -3.7852 -3.7847 -3.7847 -3.7799 -3.7799 -3.7748 -3.7748 -3.7614 -3.7614 -3.7507 -3.7507 -3.7448 -3.7448 -3.7384 -3.7384 -3.7311 -3.7311 -3.7262 -3.7262 -3.7175 -3.7175 -3.7155 -3.7155 -3.7123 -3.7123 -3.7096 -3.7096 -3.6979 -3.6979 -3.6977 -3.6977 0.8547 0.8547 2.4805 2.4805 2.4818 2.4818 2.7984 2.7984 3.1209 3.1209 3.1252 3.1252 3.4441 3.4441 5.0949 5.0949 7.0928 7.0928 7.1275 7.1275 7.3828 7.3828 7.4814 7.4814 7.7343 7.7343 8.1776 8.1776 8.5945 8.5945 8.8640 8.8640 8.9098 8.9098 9.1576 9.1576 9.2003 9.2003 9.2112 9.2112 9.2791 9.2791 9.2863 9.2863 9.3362 9.3362 9.4555 9.4555 10.3439 10.3439 10.4990 10.4990 10.5426 10.5426 10.6089 10.6089 10.6358 10.6358 10.6429 10.6429 10.8419 10.8419 10.9238 10.9238 10.9982 10.9982 11.0110 11.0110 11.0481 11.0481 11.1429 11.1429 11.3956 11.3956 11.8555 11.8555 12.4260 12.4260 12.5021 12.5021 12.8749 12.8749 13.1437 13.1437 13.1795 13.1795 13.2660 13.2661 13.3848 13.3848 13.4501 13.4501 13.5917 13.5917 13.6059 13.6059 13.6096 13.6096 13.7595 13.7595 13.8271 13.8271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3683 ( 16376 PWs) bands (ev): -10.3700 -10.3700 -10.3163 -10.3163 -10.2814 -10.2814 -10.2649 -10.2649 -9.3776 -9.3776 -9.3378 -9.3378 -9.2501 -9.2501 -9.2455 -9.2455 -9.2140 -9.2140 -9.2045 -9.2045 -6.2999 -6.2999 -6.2990 -6.2990 -6.2956 -6.2956 -6.2893 -6.2893 -6.2883 -6.2883 -6.2861 -6.2861 -6.2769 -6.2769 -6.2721 -6.2721 -6.2679 -6.2679 -6.2672 -6.2672 -6.2621 -6.2621 -6.2605 -6.2605 -3.7880 -3.7880 -3.7880 -3.7880 -3.7834 -3.7834 -3.7821 -3.7821 -3.7745 -3.7745 -3.7740 -3.7740 -3.7619 -3.7619 -3.7492 -3.7492 -3.7486 -3.7486 -3.7395 -3.7395 -3.7369 -3.7369 -3.7365 -3.7365 -3.7236 -3.7236 -3.7101 -3.7101 -3.7098 -3.7098 -3.6997 -3.6997 -3.6991 -3.6991 -3.6991 -3.6991 1.1320 1.1320 2.6315 2.6315 2.6317 2.6317 2.9217 2.9217 2.9818 2.9818 3.1303 3.1303 3.1346 3.1346 4.3578 4.3578 6.9523 6.9523 7.0231 7.0231 7.4009 7.4009 7.8014 7.8014 7.8530 7.8530 8.0970 8.0970 8.4876 8.4876 8.9240 8.9240 8.9878 8.9878 9.1558 9.1558 9.1970 9.1970 9.2798 9.2798 9.5913 9.5913 9.6271 9.6271 9.7140 9.7140 9.8133 9.8133 9.8354 9.8354 10.3398 10.3398 10.5191 10.5191 10.6459 10.6459 10.8249 10.8249 10.8855 10.8855 10.8888 10.8888 10.9570 10.9570 10.9995 10.9995 11.0898 11.0898 11.3534 11.3534 11.4036 11.4036 11.4543 11.4543 11.5112 11.5112 12.3983 12.3983 12.4747 12.4747 13.0263 13.0263 13.0417 13.0417 13.1294 13.1294 13.1456 13.1456 13.3261 13.3261 13.3728 13.3728 13.4765 13.4765 13.4816 13.4816 13.6191 13.6191 13.6976 13.6976 13.7427 13.7427 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 0.9999 0.9999 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7365 ( 16406 PWs) bands (ev): -10.3333 -10.3333 -10.3333 -10.3333 -10.2725 -10.2725 -10.2725 -10.2725 -9.3158 -9.3158 -9.3158 -9.3158 -9.2927 -9.2927 -9.2927 -9.2927 -9.2185 -9.2185 -9.2185 -9.2185 -6.2964 -6.2964 -6.2964 -6.2964 -6.2932 -6.2932 -6.2932 -6.2932 -6.2922 -6.2922 -6.2922 -6.2922 -6.2701 -6.2701 -6.2701 -6.2701 -6.2655 -6.2655 -6.2655 -6.2655 -6.2653 -6.2653 -6.2653 -6.2653 -3.7838 -3.7838 -3.7838 -3.7838 -3.7770 -3.7770 -3.7770 -3.7770 -3.7754 -3.7754 -3.7754 -3.7754 -3.7576 -3.7576 -3.7576 -3.7576 -3.7526 -3.7526 -3.7526 -3.7526 -3.7469 -3.7469 -3.7469 -3.7469 -3.7077 -3.7077 -3.7077 -3.7077 -3.7018 -3.7018 -3.7018 -3.7018 -3.7004 -3.7004 -3.7004 -3.7004 1.9086 1.9086 1.9086 1.9086 2.9586 2.9586 2.9586 2.9586 2.9610 2.9610 2.9610 2.9610 3.5183 3.5183 3.5183 3.5183 7.0184 7.0184 7.0184 7.0184 7.1035 7.1035 7.1035 7.1035 8.2565 8.2565 8.2565 8.2565 8.7544 8.7544 8.7544 8.7544 9.2101 9.2101 9.2101 9.2101 9.3292 9.3292 9.3292 9.3292 9.7538 9.7538 9.7538 9.7538 10.0107 10.0107 10.0107 10.0107 10.1923 10.1923 10.1923 10.1923 10.4545 10.4545 10.4545 10.4545 10.7122 10.7122 10.7122 10.7122 11.1534 11.1534 11.1534 11.1534 11.3023 11.3023 11.3023 11.3023 11.3223 11.3223 11.3223 11.3223 11.8336 11.8336 11.8336 11.8336 12.9035 12.9035 12.9035 12.9035 12.9586 12.9586 12.9586 12.9586 13.0638 13.0638 13.0638 13.0638 13.2220 13.2220 13.2220 13.2220 13.4476 13.4476 13.4477 13.4477 13.4595 13.4595 13.4595 13.4596 13.5852 13.5852 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 16352 PWs) bands (ev): -10.3915 -10.3915 -10.3144 -10.3144 -10.2855 -10.2855 -10.2620 -10.2620 -9.3969 -9.3969 -9.3559 -9.3559 -9.2419 -9.2419 -9.2253 -9.2253 -9.2114 -9.2114 -9.1740 -9.1740 -6.3002 -6.3002 -6.2985 -6.2985 -6.2969 -6.2969 -6.2870 -6.2870 -6.2849 -6.2849 -6.2837 -6.2837 -6.2795 -6.2795 -6.2752 -6.2752 -6.2689 -6.2689 -6.2676 -6.2676 -6.2628 -6.2628 -6.2586 -6.2586 -3.7867 -3.7867 -3.7860 -3.7860 -3.7842 -3.7842 -3.7826 -3.7826 -3.7777 -3.7777 -3.7767 -3.7767 -3.7582 -3.7582 -3.7524 -3.7524 -3.7443 -3.7443 -3.7368 -3.7368 -3.7329 -3.7329 -3.7284 -3.7284 -3.7216 -3.7216 -3.7131 -3.7131 -3.7111 -3.7111 -3.7093 -3.7093 -3.7015 -3.7015 -3.6971 -3.6971 1.1138 1.1138 1.9823 1.9823 2.3688 2.3688 2.5491 2.5491 3.2217 3.2217 3.5027 3.5027 3.5241 3.5241 5.0873 5.0873 6.6511 6.6511 7.2447 7.2447 7.6245 7.6245 7.6732 7.6732 7.9445 7.9445 8.2772 8.2772 8.5219 8.5219 8.7438 8.7438 9.0630 9.0630 9.1279 9.1279 9.2657 9.2657 9.3542 9.3542 9.4010 9.4010 9.4695 9.4695 9.5755 9.5755 9.6470 9.6470 10.1223 10.1223 10.2449 10.2449 10.3385 10.3385 10.4516 10.4516 10.5528 10.5528 10.6187 10.6187 10.6754 10.6754 10.8158 10.8158 10.8826 10.8826 10.9915 10.9915 11.1771 11.1771 11.2564 11.2564 11.3876 11.3876 12.1365 12.1365 12.3078 12.3078 12.3414 12.3414 12.6324 12.6324 12.7717 12.7717 13.0288 13.0288 13.1413 13.1413 13.2358 13.2358 13.2725 13.2725 13.3700 13.3700 13.4261 13.4261 13.7242 13.7242 13.8463 13.8463 13.8839 13.8839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3683 ( 16347 PWs) bands (ev): -10.3701 -10.3701 -10.3164 -10.3164 -10.2814 -10.2814 -10.2649 -10.2649 -9.3776 -9.3776 -9.3379 -9.3379 -9.2501 -9.2501 -9.2455 -9.2455 -9.2139 -9.2139 -9.2046 -9.2046 -6.2999 -6.2999 -6.2981 -6.2981 -6.2960 -6.2960 -6.2890 -6.2890 -6.2877 -6.2877 -6.2870 -6.2870 -6.2761 -6.2761 -6.2725 -6.2725 -6.2682 -6.2682 -6.2663 -6.2663 -6.2633 -6.2633 -6.2604 -6.2604 -3.7894 -3.7894 -3.7855 -3.7855 -3.7835 -3.7835 -3.7795 -3.7795 -3.7764 -3.7764 -3.7716 -3.7716 -3.7614 -3.7614 -3.7550 -3.7550 -3.7484 -3.7484 -3.7394 -3.7394 -3.7371 -3.7371 -3.7350 -3.7350 -3.7197 -3.7197 -3.7131 -3.7131 -3.7078 -3.7078 -3.7013 -3.7013 -3.6997 -3.6997 -3.6983 -3.6983 1.3812 1.3812 2.2025 2.2025 2.5212 2.5212 2.7153 2.7153 3.0291 3.0291 3.2328 3.2328 3.4193 3.4193 4.1914 4.1914 7.0350 7.0350 7.2833 7.2833 7.6193 7.6193 7.7042 7.7042 8.0805 8.0805 8.2839 8.2839 8.4989 8.4989 8.6916 8.6916 8.9098 8.9098 9.0604 9.0604 9.2792 9.2792 9.4105 9.4105 9.5279 9.5279 9.6548 9.6548 9.6874 9.6874 9.8961 9.8961 10.0602 10.0602 10.1527 10.1527 10.3988 10.3988 10.4461 10.4461 10.6064 10.6064 10.7793 10.7793 10.8284 10.8284 10.9638 10.9638 11.0230 11.0230 11.4016 11.4016 11.4621 11.4621 11.5690 11.5690 11.6241 11.6241 11.7479 11.7479 12.1485 12.1485 12.4410 12.4410 12.5552 12.5552 12.6347 12.6347 12.9138 12.9138 13.0234 13.0234 13.0495 13.0495 13.2537 13.2537 13.3395 13.3395 13.4856 13.4856 13.5555 13.5555 13.7177 13.7177 13.8621 13.8622 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 0.9998 0.9998 0.7065 0.7065 0.0403 0.0403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7365 ( 16338 PWs) bands (ev): -10.3333 -10.3333 -10.3333 -10.3333 -10.2725 -10.2725 -10.2725 -10.2725 -9.3158 -9.3158 -9.3158 -9.3158 -9.2927 -9.2927 -9.2927 -9.2927 -9.2184 -9.2184 -9.2184 -9.2184 -6.2964 -6.2964 -6.2963 -6.2963 -6.2942 -6.2942 -6.2939 -6.2939 -6.2915 -6.2915 -6.2913 -6.2913 -6.2698 -6.2698 -6.2697 -6.2697 -6.2664 -6.2664 -6.2658 -6.2658 -6.2650 -6.2650 -6.2645 -6.2645 -3.7826 -3.7826 -3.7816 -3.7816 -3.7794 -3.7794 -3.7783 -3.7783 -3.7759 -3.7759 -3.7756 -3.7756 -3.7599 -3.7599 -3.7597 -3.7597 -3.7523 -3.7523 -3.7518 -3.7518 -3.7454 -3.7454 -3.7450 -3.7450 -3.7059 -3.7059 -3.7057 -3.7057 -3.7031 -3.7031 -3.7027 -3.7027 -3.6995 -3.6995 -3.6994 -3.6994 2.1178 2.1178 2.1178 2.1178 2.7435 2.7435 2.7445 2.7445 2.8968 2.8968 2.8980 2.8980 3.4140 3.4140 3.4140 3.4140 7.0358 7.0358 7.0549 7.0549 7.6681 7.6681 7.7135 7.7135 8.2272 8.2272 8.2467 8.2467 8.6827 8.6827 8.7447 8.7447 9.0129 9.0129 9.2129 9.2129 9.3178 9.3178 9.4003 9.4003 9.5550 9.5550 9.5779 9.5779 9.6964 9.6964 9.8194 9.8194 10.1566 10.1566 10.1931 10.1931 10.4271 10.4271 10.4714 10.4714 10.8357 10.8357 10.8703 10.8703 11.2467 11.2467 11.2668 11.2668 11.3492 11.3492 11.3589 11.3589 11.4612 11.4612 11.4909 11.4909 11.9882 11.9882 11.9983 11.9983 12.4903 12.4903 12.5155 12.5155 12.6651 12.6651 12.6945 12.6945 12.9322 12.9322 12.9660 12.9660 13.0678 13.0678 13.0800 13.0800 13.2448 13.2448 13.2806 13.2806 13.3699 13.3699 13.3773 13.3773 13.5104 13.5105 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 0.9998 0.9998 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16335 PWs) bands (ev): -10.3915 -10.3915 -10.3144 -10.3144 -10.2855 -10.2855 -10.2620 -10.2620 -9.3969 -9.3969 -9.3560 -9.3560 -9.2419 -9.2419 -9.2253 -9.2253 -9.2114 -9.2114 -9.1740 -9.1740 -6.3003 -6.3003 -6.2979 -6.2979 -6.2964 -6.2964 -6.2875 -6.2875 -6.2852 -6.2852 -6.2825 -6.2825 -6.2812 -6.2812 -6.2717 -6.2717 -6.2714 -6.2714 -6.2674 -6.2674 -6.2614 -6.2614 -6.2607 -6.2607 -3.7871 -3.7871 -3.7859 -3.7859 -3.7832 -3.7832 -3.7796 -3.7796 -3.7795 -3.7795 -3.7761 -3.7761 -3.7593 -3.7593 -3.7474 -3.7474 -3.7464 -3.7464 -3.7392 -3.7392 -3.7324 -3.7324 -3.7259 -3.7259 -3.7233 -3.7233 -3.7159 -3.7159 -3.7111 -3.7111 -3.7065 -3.7065 -3.7041 -3.7041 -3.6971 -3.6971 1.3801 1.3801 1.8809 1.8809 1.8832 1.8832 2.6414 2.6414 3.4552 3.4552 3.4611 3.4611 3.5466 3.5466 5.0834 5.0834 6.5207 6.5207 7.3596 7.3596 7.3985 7.3985 8.0425 8.0425 8.1027 8.1027 8.2966 8.2966 8.3514 8.3514 8.8279 8.8279 8.9379 8.9379 9.2948 9.2948 9.4119 9.4119 9.4323 9.4323 9.4890 9.4890 9.5039 9.5039 9.6712 9.6712 9.7859 9.7859 9.8041 9.8041 10.0210 10.0210 10.1675 10.1675 10.3650 10.3650 10.5403 10.5403 10.5976 10.5976 10.7036 10.7036 10.8469 10.8469 10.8814 10.8814 10.9266 10.9266 11.0550 11.0550 11.8226 11.8226 11.8344 11.8344 11.8363 11.8363 11.9689 11.9689 12.3149 12.3149 12.3355 12.3355 12.4918 12.4918 13.0659 13.0659 13.2976 13.2977 13.3469 13.3469 13.3777 13.3777 13.3880 13.3880 13.5443 13.5443 13.5734 13.5734 13.6142 13.6142 13.6156 13.6156 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3682 ( 16356 PWs) bands (ev): -10.3701 -10.3701 -10.3164 -10.3164 -10.2814 -10.2814 -10.2649 -10.2649 -9.3776 -9.3776 -9.3379 -9.3379 -9.2501 -9.2501 -9.2455 -9.2455 -9.2139 -9.2139 -9.2046 -9.2046 -6.2994 -6.2994 -6.2990 -6.2990 -6.2951 -6.2951 -6.2895 -6.2895 -6.2879 -6.2879 -6.2865 -6.2865 -6.2765 -6.2765 -6.2698 -6.2698 -6.2698 -6.2698 -6.2669 -6.2669 -6.2620 -6.2620 -6.2618 -6.2618 -3.7895 -3.7895 -3.7847 -3.7847 -3.7834 -3.7834 -3.7785 -3.7785 -3.7770 -3.7770 -3.7712 -3.7712 -3.7631 -3.7631 -3.7534 -3.7534 -3.7496 -3.7496 -3.7387 -3.7387 -3.7387 -3.7387 -3.7338 -3.7338 -3.7169 -3.7169 -3.7154 -3.7154 -3.7074 -3.7074 -3.7014 -3.7014 -3.6996 -3.6996 -3.6991 -3.6991 1.6354 1.6354 2.1070 2.1070 2.1090 2.1090 2.7202 2.7202 3.2566 3.2566 3.2606 3.2606 3.3954 3.3954 4.1046 4.1046 7.1889 7.1889 7.1963 7.1963 7.8064 7.8064 7.8740 7.8740 8.0503 8.0503 8.2494 8.2494 8.5638 8.5638 8.6476 8.6476 8.8338 8.8338 9.0990 9.0990 9.2631 9.2631 9.4060 9.4060 9.4863 9.4863 9.5337 9.5337 9.8160 9.8160 9.9581 9.9581 10.1291 10.1291 10.1561 10.1561 10.3670 10.3670 10.4681 10.4681 10.5036 10.5036 10.5614 10.5614 10.7796 10.7796 10.9468 10.9468 11.3383 11.3383 11.3762 11.3762 11.4003 11.4003 11.6337 11.6337 11.6582 11.6582 12.0249 12.0249 12.2099 12.2099 12.4336 12.4336 12.4633 12.4633 12.4943 12.4943 12.5735 12.5735 12.8429 12.8429 13.0316 13.0316 13.0328 13.0328 13.4792 13.4792 13.4873 13.4873 13.5266 13.5266 13.6449 13.6449 13.6531 13.6531 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 0.0203 0.0203 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7365 ( 16368 PWs) bands (ev): -10.3333 -10.3333 -10.3333 -10.3333 -10.2725 -10.2725 -10.2725 -10.2725 -9.3158 -9.3158 -9.3158 -9.3158 -9.2927 -9.2927 -9.2927 -9.2927 -9.2184 -9.2184 -9.2184 -9.2184 -6.2959 -6.2959 -6.2959 -6.2959 -6.2951 -6.2951 -6.2951 -6.2951 -6.2909 -6.2909 -6.2909 -6.2909 -6.2700 -6.2700 -6.2700 -6.2700 -6.2653 -6.2653 -6.2653 -6.2653 -6.2652 -6.2652 -6.2652 -6.2652 -3.7812 -3.7812 -3.7812 -3.7812 -3.7785 -3.7785 -3.7785 -3.7785 -3.7777 -3.7777 -3.7777 -3.7777 -3.7608 -3.7608 -3.7608 -3.7608 -3.7514 -3.7514 -3.7514 -3.7514 -3.7446 -3.7446 -3.7446 -3.7446 -3.7054 -3.7054 -3.7054 -3.7054 -3.7027 -3.7027 -3.7027 -3.7027 -3.6995 -3.6995 -3.6995 -3.6995 2.3182 2.3182 2.3182 2.3182 2.6834 2.6834 2.6834 2.6834 2.6854 2.6854 2.6854 2.6854 3.4027 3.4027 3.4027 3.4027 7.4024 7.4024 7.4024 7.4024 7.4788 7.4788 7.4788 7.4788 8.3506 8.3506 8.3506 8.3506 8.8288 8.8288 8.8288 8.8288 9.0347 9.0347 9.0347 9.0347 9.3903 9.3903 9.3903 9.3903 9.4645 9.4645 9.4645 9.4645 9.7218 9.7218 9.7218 9.7218 9.8141 9.8141 9.8141 9.8141 10.7962 10.7962 10.7962 10.7962 10.8691 10.8691 10.8691 10.8691 11.3366 11.3366 11.3366 11.3366 11.4461 11.4461 11.4461 11.4461 11.5854 11.5854 11.5854 11.5854 11.6157 11.6157 11.6157 11.6157 12.7350 12.7350 12.7350 12.7350 12.8436 12.8436 12.8436 12.8436 12.8515 12.8515 12.8515 12.8515 12.8953 12.8953 12.8953 12.8953 13.0931 13.0931 13.0931 13.0931 13.1221 13.1221 13.1221 13.1221 13.4737 13.4737 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 0.4193 0.4193 0.4193 0.4193 0.0724 0.0724 0.0724 0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.5809 ev ! total energy = -1234.40108814 Ry Harris-Foulkes estimate = -1234.40108814 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -366.65875923 Ry hartree contribution = 298.69234290 Ry xc contribution = -356.15000128 Ry ewald contribution = -810.28390931 Ry smearing contrib. (-TS) = -0.00076121 Ry convergence has been achieved in 13 iterations Writing output data file Zr5SnPb3.save init_run : 5.07s CPU 5.21s WALL ( 1 calls) electrons : 160.83s CPU 162.11s WALL ( 1 calls) Called by init_run: wfcinit : 4.60s CPU 4.66s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 142.52s CPU 143.57s WALL ( 14 calls) sum_band : 16.31s CPU 16.46s WALL ( 14 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.10s WALL ( 14 calls) newd : 1.84s CPU 1.87s WALL ( 14 calls) mix_rho : 0.09s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.24s WALL ( 261 calls) cegterg : 139.26s CPU 140.26s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.35s WALL ( 126 calls) addusdens : 1.01s CPU 1.02s WALL ( 14 calls) Called by *egterg: h_psi : 75.78s CPU 76.77s WALL ( 718 calls) s_psi : 7.88s CPU 7.85s WALL ( 718 calls) g_psi : 0.11s CPU 0.12s WALL ( 583 calls) cdiaghg : 43.01s CPU 43.13s WALL ( 700 calls) cegterg:over : 6.59s CPU 6.57s WALL ( 583 calls) cegterg:upda : 4.79s CPU 4.78s WALL ( 583 calls) cegterg:last : 1.73s CPU 1.71s WALL ( 126 calls) cdiaghg:chol : 2.28s CPU 2.31s WALL ( 700 calls) cdiaghg:inve : 1.89s CPU 1.87s WALL ( 700 calls) cdiaghg:para : 3.51s CPU 3.66s WALL ( 1400 calls) Called by h_psi: h_psi:vloc : 60.84s CPU 61.72s WALL ( 718 calls) h_psi:vnl : 14.73s CPU 14.82s WALL ( 718 calls) add_vuspsi : 7.52s CPU 7.60s WALL ( 718 calls) General routines calbec : 9.74s CPU 9.74s WALL ( 844 calls) fft : 0.26s CPU 0.27s WALL ( 428 calls) ffts : 0.06s CPU 0.05s WALL ( 112 calls) fftw : 68.68s CPU 69.72s WALL ( 304104 calls) interpolate : 0.13s CPU 0.12s WALL ( 112 calls) Parallel routines fft_scatter : 37.28s CPU 37.75s WALL ( 304644 calls) PWSCF : 2m52.50s CPU 2m56.86s WALL This run was terminated on: 8:36:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=