Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59:12 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 Ga.rel-pbe-dnl-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 64 51 14 2388 1707 248 Max 65 52 15 2391 1715 251 Sum 4615 3679 1027 172057 123153 18009 bravais-lattice index = 14 lattice parameter (alat) = 16.3648 a.u. unit-cell volume = 2576.8308 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 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)= 16.364838 celldm(2)= 1.000000 celldm(3)= 0.678922 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 0.678922 ) 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 1.472922 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Ga 13.00 69.72300 Ga( 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 ) ( -0.3394612 ) 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 ) ( 0.3394612 ) 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 ) ( -0.3394612 ) 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 ) ( -0.3394612 ) 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 ) ( 0.3394612 ) 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 ) ( 0.3394612 ) 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 ) ( 0.3394612 ) 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 ) ( -0.3394612 ) 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 ) ( 0.3394612 ) 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 ) ( 0.3394612 ) 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 ) ( -0.3394612 ) 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 ) ( -0.3394612 ) 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 0.3682306), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7364612), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3682306), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7364612), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3682306), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7364612), 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: 172057 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 123153 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 432, 180) NL pseudopotentials 1.42 Mb ( 216, 432) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2390) G-vector shells 0.01 Mb ( 1160) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.75 Mb ( 432, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.37 Mb ( 432, 2, 180) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 149.96637, renormalised to 150.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 73.5 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 = 3.33E-04, avg # of iterations = 2.6 total cpu time spent up to now is 24.6 secs total energy = -1418.15621354 Ry Harris-Foulkes estimate = -1418.53797146 Ry estimated scf accuracy < 0.52594342 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 7.1 total cpu time spent up to now is 43.2 secs total energy = -1417.63956802 Ry Harris-Foulkes estimate = -1419.20940215 Ry estimated scf accuracy < 6.66990375 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 6.0 total cpu time spent up to now is 59.0 secs total energy = -1418.37136140 Ry Harris-Foulkes estimate = -1418.45648240 Ry estimated scf accuracy < 0.30792598 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.4 total cpu time spent up to now is 67.5 secs total energy = -1418.40411336 Ry Harris-Foulkes estimate = -1418.41292005 Ry estimated scf accuracy < 0.02242603 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 7.6 total cpu time spent up to now is 84.1 secs total energy = -1418.41097972 Ry Harris-Foulkes estimate = -1418.41377495 Ry estimated scf accuracy < 0.00637771 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 3.0 total cpu time spent up to now is 93.4 secs total energy = -1418.41187235 Ry Harris-Foulkes estimate = -1418.41209309 Ry estimated scf accuracy < 0.00090924 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-07, avg # of iterations = 8.0 total cpu time spent up to now is 106.9 secs total energy = -1418.41209157 Ry Harris-Foulkes estimate = -1418.41211055 Ry estimated scf accuracy < 0.00008301 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 2.6 total cpu time spent up to now is 116.0 secs total energy = -1418.41209558 Ry Harris-Foulkes estimate = -1418.41210196 Ry estimated scf accuracy < 0.00002357 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.2 total cpu time spent up to now is 125.9 secs total energy = -1418.41210024 Ry Harris-Foulkes estimate = -1418.41210034 Ry estimated scf accuracy < 0.00000081 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-10, avg # of iterations = 4.7 total cpu time spent up to now is 140.1 secs total energy = -1418.41210053 Ry Harris-Foulkes estimate = -1418.41210069 Ry estimated scf accuracy < 0.00000068 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-10, avg # of iterations = 2.9 total cpu time spent up to now is 148.1 secs total energy = -1418.41210057 Ry Harris-Foulkes estimate = -1418.41210058 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 5.0 total cpu time spent up to now is 160.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15421 PWs) bands (ev): -10.6273 -10.6273 -10.6246 -10.6246 -10.6244 -10.6244 -10.6115 -10.6115 -10.6115 -10.6115 -10.6112 -10.6112 -10.5982 -10.5982 -10.5974 -10.5974 -10.5964 -10.5964 -10.5929 -10.5929 -10.5912 -10.5912 -10.5904 -10.5904 -9.6058 -9.6058 -9.6055 -9.6055 -9.6045 -9.6045 -9.5963 -9.5963 -9.5958 -9.5958 -9.5934 -9.5934 -9.5763 -9.5763 -9.5718 -9.5718 -9.5697 -9.5697 -9.5665 -9.5665 -9.5665 -9.5665 -9.5658 -9.5658 -9.5642 -9.5642 -9.5593 -9.5593 -9.5590 -9.5590 -9.5556 -9.5556 -9.5541 -9.5541 -9.5536 -9.5536 -3.9185 -3.9185 -3.8829 -3.8829 -3.8665 -3.8665 -3.8512 -3.8512 -3.4668 -3.4668 -3.4621 -3.4621 -3.3997 -3.3997 -3.3773 -3.3773 -3.3704 -3.3704 -3.3473 -3.3473 1.1746 1.1746 2.8096 2.8096 2.8132 2.8132 3.6265 3.6265 3.6355 3.6355 3.6388 3.6388 4.0482 4.0482 5.9714 5.9714 6.2927 6.2927 6.9794 6.9794 7.1093 7.1093 7.1730 7.1730 7.7938 7.7938 7.9497 7.9497 8.0395 8.0395 8.1256 8.1256 8.1269 8.1269 8.2491 8.2491 8.4003 8.4003 8.4608 8.4608 8.7804 8.7804 8.8574 8.8574 9.2045 9.2045 9.2374 9.2374 9.5783 9.5783 9.7076 9.7076 9.8869 9.8869 9.8961 9.8961 9.9707 9.9707 10.1411 10.1411 10.2131 10.2131 10.2166 10.2166 10.2176 10.2176 10.2222 10.2222 10.3302 10.3302 10.7247 10.7247 10.7252 10.7252 11.5547 11.5547 11.8381 11.8381 11.8949 11.8949 12.4536 12.4536 12.6963 12.6963 12.7793 12.7793 12.8011 12.8011 12.9555 12.9555 13.0061 13.0061 13.0122 13.0122 13.0135 13.0135 13.0483 13.0483 13.4398 13.4398 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 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3682 ( 15367 PWs) bands (ev): -10.6252 -10.6252 -10.6235 -10.6235 -10.6231 -10.6231 -10.6143 -10.6143 -10.6139 -10.6139 -10.6137 -10.6137 -10.5969 -10.5969 -10.5962 -10.5962 -10.5944 -10.5944 -10.5930 -10.5930 -10.5914 -10.5914 -10.5910 -10.5910 -9.6054 -9.6054 -9.6043 -9.6043 -9.6037 -9.6037 -9.5958 -9.5958 -9.5956 -9.5956 -9.5941 -9.5941 -9.5764 -9.5764 -9.5739 -9.5739 -9.5716 -9.5716 -9.5701 -9.5701 -9.5698 -9.5698 -9.5680 -9.5680 -9.5607 -9.5607 -9.5574 -9.5574 -9.5549 -9.5549 -9.5544 -9.5544 -9.5531 -9.5531 -9.5527 -9.5527 -3.9035 -3.9035 -3.8797 -3.8797 -3.8633 -3.8633 -3.8526 -3.8526 -3.4591 -3.4591 -3.4498 -3.4498 -3.3999 -3.3999 -3.3849 -3.3849 -3.3797 -3.3797 -3.3688 -3.3688 1.4728 1.4728 2.9937 2.9937 2.9966 2.9966 3.4128 3.4128 3.6510 3.6510 3.6580 3.6580 3.8288 3.8288 5.2802 5.2802 6.5641 6.5641 6.5888 6.5888 6.6299 6.6299 7.4287 7.4287 7.4825 7.4825 7.5732 7.5732 8.2412 8.2412 8.3889 8.3889 8.5436 8.5436 8.5975 8.5975 8.6166 8.6166 8.7516 8.7516 8.9522 8.9522 8.9770 8.9770 9.1061 9.1061 9.2012 9.2012 9.2119 9.2119 9.9308 9.9308 9.9487 9.9487 9.9605 9.9605 10.1942 10.1942 10.2725 10.2725 10.2843 10.2843 10.3830 10.3830 10.3832 10.3832 10.7004 10.7004 10.7078 10.7078 10.7833 10.7833 10.7867 10.7867 10.7963 10.7963 11.8002 11.8002 11.8797 11.8797 12.4772 12.4772 12.5667 12.5667 12.5682 12.5682 12.7913 12.7913 12.8253 12.8253 12.8272 12.8272 12.9514 12.9514 12.9785 12.9785 13.0779 13.0779 13.4976 13.5007 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 0.9999 0.9999 0.9999 0.9999 0.9646 0.9646 0.9547 0.9547 0.9127 0.9127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15350 PWs) bands (ev): -10.6197 -10.6197 -10.6197 -10.6197 -10.6197 -10.6197 -10.6197 -10.6197 -10.6190 -10.6190 -10.6190 -10.6190 -10.5943 -10.5943 -10.5943 -10.5943 -10.5930 -10.5930 -10.5930 -10.5930 -10.5924 -10.5924 -10.5924 -10.5924 -9.6007 -9.6007 -9.6007 -9.6007 -9.5995 -9.5995 -9.5995 -9.5995 -9.5991 -9.5991 -9.5991 -9.5991 -9.5753 -9.5753 -9.5753 -9.5753 -9.5730 -9.5730 -9.5730 -9.5730 -9.5713 -9.5713 -9.5713 -9.5713 -9.5551 -9.5551 -9.5551 -9.5551 -9.5532 -9.5532 -9.5532 -9.5532 -9.5530 -9.5530 -9.5530 -9.5530 -3.8822 -3.8822 -3.8822 -3.8822 -3.8571 -3.8571 -3.8571 -3.8571 -3.4281 -3.4281 -3.4281 -3.4281 -3.4185 -3.4185 -3.4185 -3.4185 -3.3842 -3.3842 -3.3842 -3.3842 2.3046 2.3046 2.3046 2.3046 3.4189 3.4189 3.4189 3.4189 3.4198 3.4198 3.4198 3.4198 4.3921 4.3921 4.3921 4.3921 6.6671 6.6671 6.6671 6.6671 6.6985 6.6985 6.6985 6.6985 7.5004 7.5004 7.5004 7.5004 8.3533 8.3533 8.3533 8.3533 8.4810 8.4810 8.4810 8.4810 8.6129 8.6129 8.6129 8.6129 9.3793 9.3793 9.3793 9.3793 9.3977 9.3977 9.3977 9.3977 9.4687 9.4687 9.4687 9.4687 10.0765 10.0765 10.0765 10.0765 10.1070 10.1070 10.1070 10.1070 10.6644 10.6644 10.6644 10.6644 10.6733 10.6733 10.6733 10.6733 10.9091 10.9091 10.9091 10.9091 11.1405 11.1405 11.1405 11.1405 12.3119 12.3119 12.3119 12.3119 12.3672 12.3672 12.3672 12.3672 12.7150 12.7150 12.7150 12.7150 12.8898 12.8898 12.8898 12.8898 12.9563 12.9563 12.9563 12.9563 12.9726 12.9729 12.9733 12.9739 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 0.0026 0.0026 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15408 PWs) bands (ev): -10.6266 -10.6266 -10.6250 -10.6250 -10.6243 -10.6243 -10.6119 -10.6119 -10.6114 -10.6114 -10.6110 -10.6110 -10.5986 -10.5986 -10.5965 -10.5965 -10.5952 -10.5952 -10.5934 -10.5934 -10.5920 -10.5920 -10.5908 -10.5908 -9.6057 -9.6057 -9.6052 -9.6052 -9.6044 -9.6044 -9.5961 -9.5961 -9.5951 -9.5951 -9.5940 -9.5940 -9.5749 -9.5749 -9.5720 -9.5720 -9.5711 -9.5711 -9.5669 -9.5669 -9.5662 -9.5662 -9.5644 -9.5644 -9.5630 -9.5630 -9.5613 -9.5613 -9.5591 -9.5591 -9.5558 -9.5558 -9.5548 -9.5548 -9.5533 -9.5533 -3.9185 -3.9185 -3.8829 -3.8829 -3.8665 -3.8665 -3.8511 -3.8511 -3.4668 -3.4668 -3.4621 -3.4621 -3.3996 -3.3996 -3.3774 -3.3774 -3.3704 -3.3704 -3.3473 -3.3473 1.4921 1.4921 2.3030 2.3030 2.6968 2.6968 3.1124 3.1124 3.7407 3.7407 4.1282 4.1282 4.1560 4.1560 5.9609 5.9609 6.5591 6.5591 6.9288 6.9288 7.1127 7.1127 7.4851 7.4851 7.6494 7.6494 7.7544 7.7544 7.8098 7.8098 8.0728 8.0728 8.2183 8.2183 8.3431 8.3431 8.5839 8.5839 8.7296 8.7296 8.8550 8.8550 9.1741 9.1741 9.2653 9.2653 9.4329 9.4329 9.4550 9.4550 9.6811 9.6811 9.7802 9.7802 9.8421 9.8421 9.8733 9.8733 9.9674 9.9674 9.9692 9.9692 10.0477 10.0477 10.2710 10.2710 10.4102 10.4102 10.4300 10.4300 10.4665 10.4665 10.9698 10.9698 11.6028 11.6028 11.7067 11.7067 11.8301 11.8301 12.2479 12.2479 12.4163 12.4163 12.4433 12.4433 12.5016 12.5016 12.7600 12.7600 12.8341 12.8341 13.0217 13.0217 13.0291 13.0291 13.4187 13.4187 13.4572 13.4572 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 k = 0.0000 0.3849 0.3682 ( 15403 PWs) bands (ev): -10.6250 -10.6250 -10.6239 -10.6239 -10.6228 -10.6228 -10.6145 -10.6145 -10.6143 -10.6143 -10.6133 -10.6133 -10.5970 -10.5970 -10.5955 -10.5955 -10.5942 -10.5942 -10.5930 -10.5930 -10.5921 -10.5921 -10.5910 -10.5910 -9.6050 -9.6050 -9.6045 -9.6045 -9.6038 -9.6038 -9.5960 -9.5960 -9.5952 -9.5952 -9.5943 -9.5943 -9.5758 -9.5758 -9.5744 -9.5744 -9.5721 -9.5721 -9.5709 -9.5709 -9.5696 -9.5696 -9.5672 -9.5672 -9.5597 -9.5597 -9.5572 -9.5572 -9.5559 -9.5559 -9.5552 -9.5552 -9.5535 -9.5535 -9.5517 -9.5517 -3.9035 -3.9035 -3.8797 -3.8797 -3.8634 -3.8634 -3.8525 -3.8525 -3.4592 -3.4592 -3.4499 -3.4499 -3.3999 -3.3999 -3.3849 -3.3849 -3.3798 -3.3798 -3.3688 -3.3688 1.7787 1.7787 2.5449 2.5449 2.8848 2.8848 3.2935 3.2935 3.5380 3.5380 3.7340 3.7340 4.0557 4.0557 5.0673 5.0673 6.5930 6.5930 6.7051 6.7051 7.1726 7.1726 7.2294 7.2294 7.8505 7.8505 7.9438 7.9438 8.1197 8.1197 8.2148 8.2148 8.4129 8.4129 8.6198 8.6198 8.6687 8.6687 8.7026 8.7026 9.0057 9.0057 9.0373 9.0373 9.2344 9.2344 9.2842 9.2842 9.4461 9.4461 9.4702 9.4702 9.8134 9.8134 9.8622 9.8622 9.9904 9.9904 10.1776 10.1776 10.3408 10.3408 10.3512 10.3512 10.4266 10.4266 10.6219 10.6219 10.7956 10.7956 10.8787 10.8787 10.9770 10.9770 11.3301 11.3301 11.5240 11.5240 11.7955 11.7955 11.9826 11.9826 12.2959 12.2959 12.4254 12.4254 12.5077 12.5077 12.5674 12.5674 12.7391 12.7391 12.8233 12.8233 13.0021 13.0021 13.2228 13.2228 13.3436 13.3437 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 0.9169 0.9169 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15358 PWs) bands (ev): -10.6204 -10.6204 -10.6203 -10.6203 -10.6198 -10.6198 -10.6197 -10.6197 -10.6184 -10.6184 -10.6184 -10.6184 -10.5947 -10.5947 -10.5946 -10.5946 -10.5929 -10.5929 -10.5927 -10.5927 -10.5923 -10.5923 -10.5921 -10.5921 -9.6005 -9.6005 -9.6004 -9.6004 -9.5999 -9.5999 -9.5997 -9.5997 -9.5993 -9.5993 -9.5992 -9.5992 -9.5757 -9.5757 -9.5753 -9.5753 -9.5739 -9.5739 -9.5733 -9.5733 -9.5707 -9.5707 -9.5705 -9.5705 -9.5554 -9.5554 -9.5551 -9.5551 -9.5542 -9.5542 -9.5538 -9.5538 -9.5518 -9.5518 -9.5517 -9.5517 -3.8822 -3.8822 -3.8822 -3.8822 -3.8571 -3.8571 -3.8571 -3.8571 -3.4282 -3.4282 -3.4281 -3.4281 -3.4186 -3.4186 -3.4185 -3.4185 -3.3842 -3.3842 -3.3842 -3.3842 2.5645 2.5645 2.5647 2.5647 3.1536 3.1536 3.1549 3.1549 3.3414 3.3414 3.3426 3.3426 4.1782 4.1782 4.1785 4.1785 6.6031 6.6031 6.6100 6.6100 7.3313 7.3313 7.3472 7.3472 7.8359 7.8359 7.8500 7.8500 8.0534 8.0534 8.0857 8.0857 8.4824 8.4824 8.5444 8.5444 8.7891 8.7891 8.8000 8.8000 8.9705 8.9705 8.9840 8.9840 9.2897 9.2897 9.3098 9.3098 9.5015 9.5015 9.5055 9.5055 10.0869 10.0869 10.1039 10.1039 10.2041 10.2041 10.2157 10.2157 10.5428 10.5428 10.5519 10.5519 10.7474 10.7474 10.7519 10.7519 10.9901 10.9901 11.0036 11.0036 11.3597 11.3597 11.3694 11.3694 11.8517 11.8517 11.8811 11.8811 12.1173 12.1173 12.1547 12.1547 12.3495 12.3495 12.3706 12.3706 12.5753 12.5753 12.6001 12.6001 12.7185 12.7185 12.7287 12.7287 12.9416 12.9416 12.9441 12.9442 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 0.9974 0.9974 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15396 PWs) bands (ev): -10.6263 -10.6263 -10.6251 -10.6251 -10.6244 -10.6244 -10.6124 -10.6124 -10.6110 -10.6110 -10.6110 -10.6110 -10.5995 -10.5995 -10.5947 -10.5947 -10.5942 -10.5942 -10.5932 -10.5932 -10.5927 -10.5927 -10.5922 -10.5922 -9.6057 -9.6057 -9.6053 -9.6053 -9.6041 -9.6041 -9.5963 -9.5963 -9.5947 -9.5947 -9.5940 -9.5940 -9.5756 -9.5756 -9.5720 -9.5720 -9.5704 -9.5704 -9.5670 -9.5670 -9.5654 -9.5654 -9.5642 -9.5642 -9.5622 -9.5622 -9.5613 -9.5613 -9.5605 -9.5605 -9.5565 -9.5565 -9.5551 -9.5551 -9.5528 -9.5528 -3.9184 -3.9184 -3.8830 -3.8830 -3.8665 -3.8665 -3.8510 -3.8510 -3.4667 -3.4667 -3.4622 -3.4622 -3.3994 -3.3994 -3.3774 -3.3774 -3.3702 -3.3702 -3.3473 -3.3473 2.0588 2.0588 2.0608 2.0608 2.0646 2.0646 3.1407 3.1407 4.0259 4.0259 4.0320 4.0320 4.2079 4.2079 5.9556 5.9556 6.8978 6.8978 6.9468 6.9468 6.9515 6.9515 7.3235 7.3235 7.3427 7.3427 7.7865 7.7865 7.8968 7.8968 8.1054 8.1054 8.4435 8.4435 8.5412 8.5412 8.8131 8.8131 8.8435 8.8435 8.9175 8.9175 9.0116 9.0116 9.3315 9.3315 9.3864 9.3864 9.3903 9.3903 9.4977 9.4977 9.5075 9.5075 9.8231 9.8231 9.9856 9.9856 9.9952 9.9952 10.0881 10.0881 10.1279 10.1279 10.1828 10.1828 10.2030 10.2030 10.2167 10.2167 11.1653 11.1653 11.2048 11.2048 11.4810 11.4810 11.5077 11.5077 11.7782 11.7782 11.8241 11.8241 12.1079 12.1079 12.5176 12.5176 12.7037 12.7037 12.9079 12.9079 12.9193 12.9193 12.9464 12.9464 13.0476 13.0476 13.0730 13.0730 13.1894 13.1894 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 k = 0.3333 0.5774 0.3682 ( 15351 PWs) bands (ev): -10.6247 -10.6247 -10.6242 -10.6242 -10.6226 -10.6226 -10.6148 -10.6148 -10.6143 -10.6143 -10.6131 -10.6131 -10.5977 -10.5977 -10.5938 -10.5938 -10.5938 -10.5938 -10.5936 -10.5936 -10.5921 -10.5921 -10.5917 -10.5917 -9.6047 -9.6047 -9.6045 -9.6045 -9.6039 -9.6039 -9.5961 -9.5961 -9.5951 -9.5951 -9.5943 -9.5943 -9.5760 -9.5760 -9.5747 -9.5747 -9.5714 -9.5714 -9.5711 -9.5711 -9.5692 -9.5692 -9.5675 -9.5675 -9.5585 -9.5585 -9.5582 -9.5582 -9.5557 -9.5557 -9.5552 -9.5552 -9.5542 -9.5542 -9.5512 -9.5512 -3.9034 -3.9034 -3.8797 -3.8797 -3.8634 -3.8634 -3.8524 -3.8524 -3.4591 -3.4591 -3.4499 -3.4499 -3.3997 -3.3997 -3.3849 -3.3849 -3.3797 -3.3797 -3.3688 -3.3688 2.3133 2.3133 2.3210 2.3210 2.3248 2.3248 3.2460 3.2460 3.7571 3.7571 3.7607 3.7607 4.0448 4.0448 4.9656 4.9656 6.7107 6.7107 6.7303 6.7303 7.2798 7.2798 7.3182 7.3182 7.6134 7.6134 8.0573 8.0573 8.2721 8.2721 8.3056 8.3056 8.5551 8.5551 8.6440 8.6440 8.6650 8.6650 8.8011 8.8011 8.8428 8.8428 9.0163 9.0163 9.1460 9.1460 9.3785 9.3785 9.4022 9.4022 9.5115 9.5115 9.7923 9.7923 9.7945 9.7945 10.0035 10.0035 10.0203 10.0203 10.1814 10.1814 10.3630 10.3630 10.5559 10.5559 10.7242 10.7242 10.7339 10.7339 10.8980 10.8980 10.9222 10.9222 11.6425 11.6425 11.6967 11.6967 11.9098 11.9098 11.9416 11.9416 11.9977 11.9977 12.0249 12.0249 12.4096 12.4096 12.4163 12.4163 12.5844 12.5844 13.0350 13.0350 13.0587 13.0587 13.0742 13.0742 13.2485 13.2485 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 0.9995 0.9995 0.9990 0.9990 0.0059 0.0059 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15378 PWs) bands (ev): -10.6202 -10.6202 -10.6202 -10.6202 -10.6202 -10.6202 -10.6202 -10.6202 -10.6181 -10.6181 -10.6181 -10.6181 -10.5949 -10.5949 -10.5949 -10.5949 -10.5925 -10.5925 -10.5925 -10.5925 -10.5923 -10.5923 -10.5923 -10.5923 -9.6002 -9.6002 -9.6002 -9.6002 -9.5998 -9.5998 -9.5998 -9.5998 -9.5996 -9.5996 -9.5996 -9.5996 -9.5755 -9.5755 -9.5755 -9.5755 -9.5740 -9.5740 -9.5740 -9.5740 -9.5702 -9.5702 -9.5702 -9.5702 -9.5553 -9.5553 -9.5553 -9.5553 -9.5542 -9.5542 -9.5542 -9.5542 -9.5514 -9.5514 -9.5514 -9.5514 -3.8822 -3.8822 -3.8822 -3.8822 -3.8571 -3.8571 -3.8571 -3.8571 -3.4282 -3.4282 -3.4282 -3.4282 -3.4186 -3.4186 -3.4186 -3.4186 -3.3842 -3.3842 -3.3842 -3.3842 2.9559 2.9559 2.9559 2.9559 3.0093 3.0093 3.0093 3.0093 3.0123 3.0123 3.0123 3.0123 4.1259 4.1259 4.1259 4.1259 6.9910 6.9910 6.9910 6.9910 7.0297 7.0297 7.0297 7.0297 7.9473 7.9473 7.9473 7.9473 8.4560 8.4560 8.4560 8.4560 8.4916 8.4916 8.4916 8.4916 8.7903 8.7903 8.7903 8.7903 8.9701 8.9701 8.9701 8.9701 9.0220 9.0220 9.0220 9.0220 9.4131 9.4131 9.4131 9.4131 10.1897 10.1897 10.1897 10.1897 10.1965 10.1965 10.1965 10.1965 10.5457 10.5457 10.5457 10.5457 10.8892 10.8892 10.8892 10.8892 10.9063 10.9063 10.9063 10.9063 11.1988 11.1988 11.1988 11.1988 12.1914 12.1914 12.1914 12.1914 12.2219 12.2219 12.2219 12.2219 12.2388 12.2388 12.2388 12.2388 12.3550 12.3550 12.3550 12.3550 12.6010 12.6010 12.6010 12.6010 12.6312 12.6312 12.6312 12.6312 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 0.0112 0.0112 0.0112 0.0112 0.0032 0.0032 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.8282 ev ! total energy = -1418.41210059 Ry Harris-Foulkes estimate = -1418.41210059 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -583.89810579 Ry hartree contribution = 416.14332505 Ry xc contribution = -441.38979995 Ry ewald contribution = -809.26713532 Ry smearing contrib. (-TS) = -0.00038457 Ry convergence has been achieved in 12 iterations Writing output data file Zr5GaSn3.save init_run : 5.06s CPU 5.22s WALL ( 1 calls) electrons : 151.09s CPU 152.27s WALL ( 1 calls) Called by init_run: wfcinit : 4.65s CPU 4.73s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 133.87s CPU 134.85s WALL ( 13 calls) sum_band : 15.39s CPU 15.55s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.09s WALL ( 13 calls) newd : 1.63s CPU 1.66s WALL ( 13 calls) mix_rho : 0.09s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.18s WALL ( 243 calls) cegterg : 131.06s CPU 132.02s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.25s WALL ( 117 calls) addusdens : 0.84s CPU 0.86s WALL ( 13 calls) Called by *egterg: h_psi : 73.27s CPU 74.12s WALL ( 648 calls) s_psi : 7.27s CPU 7.31s WALL ( 648 calls) g_psi : 0.09s CPU 0.10s WALL ( 522 calls) cdiaghg : 40.00s CPU 40.24s WALL ( 630 calls) cegterg:over : 5.85s CPU 5.84s WALL ( 522 calls) cegterg:upda : 4.29s CPU 4.23s WALL ( 522 calls) cegterg:last : 1.51s CPU 1.52s WALL ( 117 calls) cdiaghg:chol : 1.98s CPU 2.05s WALL ( 630 calls) cdiaghg:inve : 1.68s CPU 1.65s WALL ( 630 calls) cdiaghg:para : 3.10s CPU 3.27s WALL ( 1260 calls) Called by h_psi: h_psi:vloc : 59.50s CPU 60.29s WALL ( 648 calls) h_psi:vnl : 13.60s CPU 13.65s WALL ( 648 calls) add_vuspsi : 6.93s CPU 6.98s WALL ( 648 calls) General routines calbec : 8.98s CPU 8.98s WALL ( 765 calls) fft : 0.26s CPU 0.25s WALL ( 397 calls) ffts : 0.06s CPU 0.06s WALL ( 104 calls) fftw : 67.32s CPU 68.17s WALL ( 285992 calls) interpolate : 0.12s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 37.47s CPU 38.29s WALL ( 286493 calls) PWSCF : 2m42.94s CPU 2m51.41s WALL This run was terminated on: 21: 2: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=