Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:28:24 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 266 168 45 16532 8292 1143 Max 267 169 46 16535 8307 1146 Sum 9589 6067 1627 595209 298857 41217 bravais-lattice index = 14 lattice parameter (alat) = 18.1130 a.u. unit-cell volume = 4035.5074 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 284.00 number of Kohn-Sham states= 340 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 424.0000 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)= 18.113024 celldm(2)= 1.000000 celldm(3)= 0.784142 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 0.784142 ) 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 1.275279 ) PseudoPot. # 1 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. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) Au 11.00 196.96660 Au( 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 ) ( -0.3920709 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3920709 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -0.3920709 ) 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 ) ( -0.3920709 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3920709 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3920709 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.3920709 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920709 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.3920709 ) 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 ) ( 0.3920709 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920709 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920709 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4250931), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4250931), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4250931), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 595209 G-vectors FFT dimensions: ( 120, 120, 96) Smooth grid: 298857 G-vectors FFT dimensions: ( 96, 96, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.84 Mb ( 2090, 340) NL pseudopotentials 10.46 Mb ( 1045, 656) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.13 Mb ( 16534) G-vector shells 0.05 Mb ( 7126) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 43.37 Mb ( 2090, 1360) Each subspace H/S matrix 1.76 Mb ( 340, 340) Each matrix 6.81 Mb ( 656, 2, 340) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 283.93610, renormalised to 284.00000 Starting wfc are 368 randomized atomic wfcs total cpu time spent up to now is 17.4 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 8.2 total cpu time spent up to now is 117.0 secs total energy = -3074.23961004 Ry Harris-Foulkes estimate = -3074.70789169 Ry estimated scf accuracy < 0.70733511 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 4.7 total cpu time spent up to now is 168.2 secs total energy = -3074.21945189 Ry Harris-Foulkes estimate = -3074.91574932 Ry estimated scf accuracy < 1.54210149 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 3.3 total cpu time spent up to now is 210.0 secs total energy = -3074.50235542 Ry Harris-Foulkes estimate = -3074.57627190 Ry estimated scf accuracy < 0.16882813 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-05, avg # of iterations = 3.5 total cpu time spent up to now is 251.5 secs total energy = -3074.54534706 Ry Harris-Foulkes estimate = -3074.55286819 Ry estimated scf accuracy < 0.02076991 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-06, avg # of iterations = 6.2 total cpu time spent up to now is 299.2 secs total energy = -3074.54924213 Ry Harris-Foulkes estimate = -3074.54948391 Ry estimated scf accuracy < 0.00056930 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 6.0 total cpu time spent up to now is 359.0 secs total energy = -3074.54937888 Ry Harris-Foulkes estimate = -3074.54943490 Ry estimated scf accuracy < 0.00013707 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 3.8 total cpu time spent up to now is 398.8 secs total energy = -3074.54939533 Ry Harris-Foulkes estimate = -3074.54940163 Ry estimated scf accuracy < 0.00001245 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-09, avg # of iterations = 4.2 total cpu time spent up to now is 445.8 secs total energy = -3074.54939923 Ry Harris-Foulkes estimate = -3074.54940273 Ry estimated scf accuracy < 0.00000878 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 481.0 secs total energy = -3074.54940016 Ry Harris-Foulkes estimate = -3074.54940035 Ry estimated scf accuracy < 0.00000048 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 4.0 total cpu time spent up to now is 525.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37363 PWs) bands (ev): -44.0139 -44.0139 -44.0133 -44.0133 -43.8015 -43.8015 -43.8012 -43.8012 -43.8012 -43.8012 -43.8012 -43.8012 -43.8009 -43.8009 -43.8009 -43.8009 -16.0727 -16.0727 -16.0670 -16.0670 -15.9016 -15.9016 -15.8898 -15.8898 -15.8881 -15.8881 -15.8857 -15.8857 -15.8552 -15.8552 -15.8547 -15.8547 -15.8527 -15.8527 -15.8525 -15.8525 -15.8517 -15.8517 -15.8495 -15.8495 -15.6852 -15.6852 -15.6830 -15.6830 -15.6829 -15.6829 -15.6827 -15.6827 -15.6807 -15.6807 -15.6796 -15.6796 -15.6692 -15.6692 -15.6652 -15.6652 -15.6634 -15.6634 -15.6634 -15.6634 -15.6599 -15.6599 -15.6593 -15.6593 -13.2714 -13.2714 -13.2614 -13.2614 -13.2588 -13.2588 -13.2551 -13.2551 -13.2524 -13.2524 -13.2420 -13.2420 -13.2383 -13.2383 -13.2313 -13.2313 -13.2298 -13.2298 -13.2244 -13.2244 -13.2214 -13.2214 -13.2051 -13.2051 -13.2036 -13.2036 -13.1988 -13.1988 -13.1974 -13.1974 -13.1906 -13.1906 -13.1891 -13.1891 -13.1887 -13.1887 -13.1865 -13.1865 -13.1857 -13.1857 -13.1778 -13.1778 -13.1775 -13.1775 -13.1696 -13.1696 -13.1687 -13.1687 -12.2864 -12.2864 -12.2836 -12.2836 -12.2566 -12.2566 -12.2521 -12.2521 -12.2501 -12.2501 -12.2356 -12.2356 -12.2335 -12.2335 -12.2283 -12.2283 -12.2270 -12.2270 -12.2228 -12.2228 -12.2128 -12.2128 -12.2073 -12.2073 -12.2022 -12.2022 -12.1904 -12.1904 -12.1900 -12.1900 -12.1853 -12.1853 -12.1802 -12.1802 -12.1670 -12.1670 -12.1456 -12.1456 -12.1442 -12.1442 -12.1441 -12.1441 -12.1409 -12.1409 -12.1342 -12.1342 -12.1304 -12.1304 -12.1270 -12.1270 -12.1098 -12.1098 -12.0992 -12.0992 -12.0991 -12.0991 -12.0946 -12.0946 -12.0882 -12.0882 -12.0817 -12.0817 -12.0815 -12.0815 -12.0740 -12.0740 -12.0735 -12.0735 -12.0726 -12.0726 -12.0648 -12.0648 -1.3163 -1.3163 -0.2683 -0.2683 -0.2551 -0.2551 0.3114 0.3114 0.9654 0.9654 0.9811 0.9811 0.9902 0.9902 1.2955 1.2955 1.3651 1.3651 2.5627 2.5627 2.6015 2.6015 2.8618 2.8618 3.1444 3.1444 3.1956 3.1956 3.3696 3.3696 3.3943 3.3943 3.4300 3.4300 3.4301 3.4301 3.4781 3.4781 3.5875 3.5875 3.6067 3.6067 4.1585 4.1585 4.3358 4.3358 4.3960 4.3960 4.4965 4.4965 4.4985 4.4985 4.5777 4.5777 4.5994 4.5994 4.8495 4.8495 4.9517 4.9517 4.9522 4.9522 5.2075 5.2075 5.2418 5.2418 5.7072 5.7072 5.7497 5.7497 5.8279 5.8279 5.8853 5.8853 6.2401 6.2401 6.6278 6.6278 6.6596 6.6596 6.9099 6.9099 7.1681 7.1681 7.4951 7.4951 7.5666 7.5666 7.6198 7.6198 8.0767 8.0767 8.3676 8.3676 8.4594 8.4594 8.4663 8.4663 8.7724 8.7724 8.9775 8.9775 9.1176 9.1176 9.2281 9.2281 9.3951 9.3951 9.4594 9.4594 9.7355 9.7355 10.0763 10.0763 10.1757 10.1757 10.5716 10.5716 10.7132 10.7132 10.9140 10.9140 11.0370 11.0370 11.0409 11.0409 11.1540 11.1540 11.9496 11.9496 11.9558 11.9558 12.1633 12.1633 12.3087 12.3087 12.4186 12.4186 12.4519 12.4519 12.6830 12.6830 12.7159 12.7159 13.2716 13.2716 13.2765 13.2765 13.5822 13.5822 13.7746 13.7746 13.8031 13.8031 14.0882 14.0882 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 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4.5687 4.5687 4.6588 4.6588 4.6640 4.6640 4.7582 4.7582 4.9370 4.9370 4.9421 4.9421 5.1767 5.1767 5.1907 5.1907 5.2908 5.2908 5.4214 5.4214 5.5563 5.5563 6.1303 6.1303 6.4753 6.4753 6.5437 6.5437 6.7295 6.7295 7.0490 7.0490 7.0957 7.0957 7.1324 7.1324 7.7565 7.7565 7.7733 7.7733 7.7777 7.7777 7.9101 7.9101 8.2081 8.2081 8.5661 8.5661 8.6685 8.6685 8.8664 8.8664 8.9792 8.9792 9.0219 9.0219 9.1437 9.1437 9.2453 9.2453 9.3868 9.3868 9.4169 9.4169 9.7323 9.7323 9.7668 9.7668 10.1391 10.1391 10.3438 10.3438 10.3569 10.3569 10.3625 10.3625 10.8267 10.8267 10.8999 10.8999 11.3361 11.3361 11.4154 11.4154 11.4272 11.4272 12.1043 12.1043 12.2162 12.2162 12.3050 12.3050 12.5174 12.5174 13.0696 13.0696 13.2368 13.2368 13.6409 13.6409 13.6519 13.6519 13.7394 13.7394 13.9428 13.9428 14.0662 14.0666 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 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13.5893 13.7945 13.7945 13.8729 13.8729 13.9905 13.9905 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 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-12.0956 -12.0956 -12.0933 -12.0933 -12.0860 -12.0860 -12.0834 -12.0834 -12.0821 -12.0821 -12.0805 -12.0805 -12.0778 -12.0778 -12.0750 -12.0750 -12.0719 -12.0719 -0.8918 -0.8918 -0.3506 -0.3506 -0.1872 -0.1872 -0.0650 -0.0650 0.2357 0.2357 0.5083 0.5083 1.2060 1.2060 1.7309 1.7309 1.7603 1.7603 2.1729 2.1729 2.3094 2.3094 2.7740 2.7740 3.3087 3.3087 3.3363 3.3363 3.4175 3.4175 3.4588 3.4588 3.4775 3.4775 3.4925 3.4925 3.5620 3.5620 3.7317 3.7317 3.9746 3.9746 4.3299 4.3299 4.3633 4.3633 4.4704 4.4704 4.5855 4.5855 4.7146 4.7146 4.7980 4.7980 4.8918 4.8918 4.9410 4.9410 5.0189 5.0189 5.1669 5.1669 5.1802 5.1802 5.3971 5.3971 5.4198 5.4198 5.6032 5.6032 5.7494 5.7494 6.0075 6.0075 6.3316 6.3316 6.5163 6.5163 6.5655 6.5655 6.6518 6.6518 6.7881 6.7881 7.0836 7.0836 7.2754 7.2754 7.3279 7.3279 7.6463 7.6463 7.8865 7.8865 8.0575 8.0575 8.2444 8.2444 8.6467 8.6467 8.9996 8.9996 9.1828 9.1828 9.6773 9.6773 9.8334 9.8334 10.0486 10.0486 10.2076 10.2076 10.2890 10.2890 10.3566 10.3566 10.6304 10.6304 10.6912 10.6912 10.8007 10.8007 11.0648 11.0648 11.2583 11.2583 11.5066 11.5066 11.6349 11.6349 11.7296 11.7296 12.0293 12.0293 12.0884 12.0884 12.1875 12.1875 12.4796 12.4796 12.8082 12.8082 12.8848 12.8848 13.2435 13.2435 13.3367 13.3367 13.6446 13.6446 13.7523 13.7523 13.7841 13.7841 13.8730 13.8730 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 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-12.2021 -12.1902 -12.1902 -12.1878 -12.1878 -12.1865 -12.1865 -12.1800 -12.1800 -12.1677 -12.1677 -12.1473 -12.1473 -12.1459 -12.1459 -12.1436 -12.1436 -12.1416 -12.1416 -12.1315 -12.1315 -12.1293 -12.1293 -12.1263 -12.1263 -12.1111 -12.1111 -12.0985 -12.0985 -12.0984 -12.0984 -12.0958 -12.0958 -12.0877 -12.0877 -12.0826 -12.0826 -12.0810 -12.0810 -12.0742 -12.0742 -12.0732 -12.0732 -12.0728 -12.0728 -12.0657 -12.0657 -0.9725 -0.9725 -0.5793 -0.5793 -0.5732 -0.5732 0.6477 0.6477 0.7534 0.7534 0.7590 0.7590 1.0556 1.0556 1.0571 1.0571 1.7317 1.7317 2.2793 2.2793 2.4285 2.4285 2.9959 2.9959 3.2126 3.2126 3.3292 3.3292 3.4262 3.4262 3.4276 3.4276 3.4708 3.4708 3.5140 3.5140 3.7242 3.7242 4.0046 4.0046 4.0881 4.0881 4.2731 4.2731 4.2851 4.2851 4.5161 4.5161 4.6235 4.6235 4.6867 4.6867 4.7511 4.7511 4.9272 4.9272 4.9476 4.9476 4.9479 4.9479 5.2062 5.2062 5.2345 5.2345 5.3088 5.3088 5.4012 5.4012 5.4306 5.4306 5.5895 5.5895 5.8868 5.8868 6.0705 6.0705 6.3641 6.3641 6.5430 6.5430 6.6301 6.6301 6.6398 6.6398 6.7246 6.7246 6.7333 6.7333 6.8084 6.8084 6.8857 6.8857 7.9523 7.9523 7.9600 7.9600 8.0220 8.0220 8.4459 8.4459 9.4215 9.4215 9.4907 9.4907 9.7563 9.7563 10.2733 10.2733 10.3062 10.3062 10.9818 10.9818 10.9907 10.9907 10.9917 10.9917 11.1124 11.1124 11.2574 11.2574 11.2656 11.2656 11.4159 11.4159 11.8990 11.8990 11.9556 11.9556 11.9710 11.9710 12.0044 12.0044 12.0419 12.0419 12.2679 12.2679 12.5385 12.5385 12.5424 12.5424 12.9689 12.9689 13.0834 13.0834 13.1278 13.1278 13.2634 13.2634 13.3592 13.3592 13.4410 13.4410 13.6838 13.6838 13.7013 13.7013 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4251 ( 37341 PWs) bands (ev): -44.0137 -44.0137 -44.0134 -44.0134 -43.8013 -43.8013 -43.8013 -43.8013 -43.8011 -43.8011 -43.8010 -43.8010 -43.8010 -43.8010 -43.8010 -43.8010 -16.0711 -16.0711 -16.0683 -16.0683 -15.8987 -15.8987 -15.8928 -15.8928 -15.8875 -15.8875 -15.8863 -15.8863 -15.8543 -15.8543 -15.8540 -15.8540 -15.8534 -15.8534 -15.8527 -15.8527 -15.8509 -15.8509 -15.8508 -15.8508 -15.6841 -15.6841 -15.6841 -15.6841 -15.6820 -15.6820 -15.6815 -15.6815 -15.6811 -15.6811 -15.6806 -15.6806 -15.6669 -15.6669 -15.6667 -15.6667 -15.6634 -15.6634 -15.6623 -15.6623 -15.6614 -15.6614 -15.6607 -15.6607 -13.2686 -13.2686 -13.2614 -13.2614 -13.2604 -13.2604 -13.2571 -13.2571 -13.2533 -13.2533 -13.2421 -13.2421 -13.2332 -13.2332 -13.2300 -13.2300 -13.2280 -13.2280 -13.2242 -13.2242 -13.2173 -13.2173 -13.2098 -13.2098 -13.2091 -13.2091 -13.1976 -13.1976 -13.1958 -13.1958 -13.1946 -13.1946 -13.1900 -13.1900 -13.1876 -13.1876 -13.1824 -13.1824 -13.1811 -13.1811 -13.1804 -13.1804 -13.1763 -13.1763 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4.5058 4.5058 4.5362 4.5362 4.6417 4.6417 4.7637 4.7637 4.8841 4.8841 4.9337 4.9337 4.9524 4.9524 5.1088 5.1088 5.1339 5.1339 5.2079 5.2079 5.2230 5.2230 5.3199 5.3199 5.5733 5.5733 5.8384 5.8384 5.9294 5.9294 5.9320 5.9320 6.2419 6.2419 6.2922 6.2922 6.6957 6.6957 6.8853 6.8853 6.9213 6.9213 6.9849 6.9849 7.4613 7.4613 7.4728 7.4728 7.5947 7.5947 7.6237 7.6237 7.6887 7.6887 8.1500 8.1500 9.4546 9.4546 9.5081 9.5081 10.1003 10.1003 10.1763 10.1763 10.4199 10.4199 10.4949 10.4949 10.7181 10.7181 10.7596 10.7596 10.9294 10.9294 11.0137 11.0137 11.1148 11.1148 11.1630 11.1630 11.5076 11.5076 11.6846 11.6846 11.9495 11.9495 11.9534 11.9534 12.0209 12.0209 12.1592 12.1592 12.2465 12.2465 12.2882 12.2882 12.5232 12.5232 12.5242 12.5242 12.6626 12.6626 13.0118 13.0118 13.5859 13.5859 13.7373 13.7373 13.7871 13.7871 13.8599 13.8599 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.9153 ev ! total energy = -3074.54940035 Ry Harris-Foulkes estimate = -3074.54940035 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1348.63378095 Ry hartree contribution = 851.07620503 Ry xc contribution = -822.92558819 Ry ewald contribution = -1754.06619257 Ry smearing contrib. (-TS) = -0.00004366 Ry convergence has been achieved in 10 iterations Writing output data file Na2Sn3Au.save init_run : 18.04s CPU 13.99s WALL ( 1 calls) electrons : 651.66s CPU 508.58s WALL ( 1 calls) Called by init_run: wfcinit : 13.64s CPU 10.76s WALL ( 1 calls) potinit : 0.48s CPU 0.44s WALL ( 1 calls) Called by electrons: c_bands : 480.06s CPU 414.77s WALL ( 11 calls) sum_band : 154.57s CPU 82.18s WALL ( 11 calls) v_of_rho : 0.92s CPU 0.49s WALL ( 11 calls) v_h : 0.06s CPU 0.03s WALL ( 11 calls) v_xc : 0.86s CPU 0.45s WALL ( 11 calls) newd : 15.84s CPU 10.90s WALL ( 11 calls) mix_rho : 0.59s CPU 0.31s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.06s CPU 1.10s WALL ( 138 calls) cegterg : 454.62s CPU 401.45s WALL ( 66 calls) Called by sum_band: sum_band:bec : 5.66s CPU 2.86s WALL ( 66 calls) addusdens : 14.45s CPU 9.93s WALL ( 11 calls) Called by *egterg: h_psi : 248.05s CPU 192.18s WALL ( 379 calls) s_psi : 31.02s CPU 31.01s WALL ( 379 calls) g_psi : 0.69s CPU 0.71s WALL ( 307 calls) cdiaghg : 100.78s CPU 102.58s WALL ( 367 calls) cegterg:over : 30.01s CPU 29.98s WALL ( 307 calls) cegterg:upda : 23.25s CPU 24.88s WALL ( 307 calls) cegterg:last : 11.56s CPU 11.61s WALL ( 66 calls) cdiaghg:chol : 7.00s CPU 7.12s WALL ( 367 calls) cdiaghg:inve : 5.42s CPU 5.57s WALL ( 367 calls) cdiaghg:para : 11.85s CPU 11.88s WALL ( 734 calls) Called by h_psi: h_psi:vloc : 192.16s CPU 136.49s WALL ( 379 calls) h_psi:vnl : 54.21s CPU 54.21s WALL ( 379 calls) add_vuspsi : 27.46s CPU 27.53s WALL ( 379 calls) General routines calbec : 56.72s CPU 41.95s WALL ( 445 calls) fft : 2.86s CPU 1.49s WALL ( 335 calls) ffts : 0.32s CPU 0.18s WALL ( 88 calls) fftw : 259.15s CPU 165.31s WALL ( 277792 calls) interpolate : 0.84s CPU 0.44s WALL ( 88 calls) Parallel routines fft_scatter : 53.85s CPU 43.16s WALL ( 278215 calls) PWSCF : 11m21.89s CPU 9m 9.02s WALL This run was terminated on: 20:37:33 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=