Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:15 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 69 19 2696 2017 291 Max 85 70 20 2699 2038 294 Sum 6103 5029 1393 194201 146131 21023 bravais-lattice index = 14 lattice parameter (alat) = 16.5162 a.u. unit-cell volume = 1973.2053 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 16.516205 celldm(2)= 1.000000 celldm(3)= 0.505721 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 0.505721 ) 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 1.977376 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 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 1229 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Na 9.00 22.98980 Na( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( -0.2528604 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2528604 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2528604 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2528604 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.2528604 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.2528604 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3954751), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7909502), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3954751), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7909502), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3954751), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7909502), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 194201 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 146131 G-vectors FFT dimensions: ( 90, 90, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 522, 166) NL pseudopotentials 1.26 Mb ( 261, 316) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2699) G-vector shells 0.01 Mb ( 1336) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.29 Mb ( 522, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.60 Mb ( 316, 2, 166) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 137.98159, renormalised to 138.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 21.8 secs total energy = -1152.47012002 Ry Harris-Foulkes estimate = -1158.30361914 Ry estimated scf accuracy < 6.79449173 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 5.0 total cpu time spent up to now is 40.4 secs total energy = -1138.32664616 Ry Harris-Foulkes estimate = -1175.47196516 Ry estimated scf accuracy < 187.51276029 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 4.8 total cpu time spent up to now is 60.2 secs total energy = -1157.38405742 Ry Harris-Foulkes estimate = -1157.48429674 Ry estimated scf accuracy < 0.39697879 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 70.4 secs total energy = -1157.37467698 Ry Harris-Foulkes estimate = -1157.40790765 Ry estimated scf accuracy < 0.17962464 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.6 total cpu time spent up to now is 80.4 secs total energy = -1157.37698783 Ry Harris-Foulkes estimate = -1157.38299574 Ry estimated scf accuracy < 0.03617729 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 4.9 total cpu time spent up to now is 93.2 secs total energy = -1157.38049433 Ry Harris-Foulkes estimate = -1157.38073186 Ry estimated scf accuracy < 0.00194855 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.3 total cpu time spent up to now is 106.7 secs total energy = -1157.38086096 Ry Harris-Foulkes estimate = -1157.38091724 Ry estimated scf accuracy < 0.00016922 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.1 total cpu time spent up to now is 117.9 secs total energy = -1157.38089059 Ry Harris-Foulkes estimate = -1157.38089074 Ry estimated scf accuracy < 0.00000398 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 3.7 total cpu time spent up to now is 131.6 secs total energy = -1157.38089223 Ry Harris-Foulkes estimate = -1157.38089213 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 142.4 secs total energy = -1157.38089229 Ry Harris-Foulkes estimate = -1157.38089229 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.6 total cpu time spent up to now is 153.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18273 PWs) bands (ev): -50.6378 -50.6378 -50.2585 -50.2585 -50.2435 -50.2435 -50.2434 -50.2434 -50.0552 -50.0552 -50.0552 -50.0552 -42.0534 -42.0534 -42.0534 -42.0534 -26.5262 -26.5262 -26.5152 -26.5152 -26.5023 -26.5023 -26.4384 -26.4384 -26.2953 -26.2953 -25.6199 -25.6199 -24.4539 -24.4539 -24.3291 -24.3291 -24.1567 -24.1567 -24.0290 -24.0290 -24.0166 -24.0166 -23.7595 -23.7595 -23.6336 -23.6336 -23.5673 -23.5673 -23.0856 -23.0856 -23.0642 -23.0642 -23.0137 -23.0137 -22.9419 -22.9419 -14.1199 -14.1199 -14.1196 -14.1196 -13.9446 -13.9446 -13.9445 -13.9445 -13.9396 -13.9396 -13.9392 -13.9392 -3.7931 -3.7931 -2.9612 -2.9612 -2.9318 -2.9318 -2.8822 -2.8822 -2.8113 -2.8113 -2.7847 -2.7847 4.1545 4.1545 4.4478 4.4478 4.7571 4.7571 4.8423 4.8423 4.9546 4.9546 5.8701 5.8701 5.9495 5.9495 6.0185 6.0185 6.0931 6.0931 6.1139 6.1139 6.3612 6.3612 6.3649 6.3649 6.4696 6.4696 6.6457 6.6457 6.8084 6.8084 7.4254 7.4254 7.7219 7.7219 7.7780 7.7780 7.7804 7.7804 7.9478 7.9478 8.0213 8.0213 8.7903 8.7903 9.0654 9.0654 9.0658 9.0658 9.0693 9.0693 9.1065 9.1065 9.2157 9.2157 9.2838 9.2838 9.2859 9.2859 9.3154 9.3154 9.3680 9.3680 11.1863 11.1863 11.2279 11.2279 11.7026 11.7026 11.7763 11.7763 12.2017 12.2017 12.2727 12.2727 12.5432 12.5432 12.8019 12.8019 13.1433 13.1433 13.7615 13.7615 13.8300 13.8301 13.9001 13.9002 13.9229 13.9230 13.9241 13.9241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3955 ( 18274 PWs) bands (ev): -50.6026 -50.6026 -50.2958 -50.2958 -50.2256 -50.2256 -50.2256 -50.2256 -50.0733 -50.0733 -50.0733 -50.0733 -42.0534 -42.0534 -42.0534 -42.0534 -26.5364 -26.5364 -26.5123 -26.5123 -26.4513 -26.4513 -26.4156 -26.4156 -26.3370 -26.3370 -25.7050 -25.7050 -24.4760 -24.4760 -24.2347 -24.2347 -24.2069 -24.2069 -24.0673 -24.0673 -23.8979 -23.8979 -23.6905 -23.6905 -23.6081 -23.6081 -23.5718 -23.5718 -23.1227 -23.1227 -23.0709 -23.0709 -23.0454 -23.0454 -22.9878 -22.9878 -14.1201 -14.1201 -14.1199 -14.1199 -13.9451 -13.9451 -13.9450 -13.9450 -13.9395 -13.9395 -13.9391 -13.9391 -3.6545 -3.6545 -2.9532 -2.9532 -2.8975 -2.8975 -2.8737 -2.8737 -2.7886 -2.7886 -2.7685 -2.7685 4.4465 4.4465 4.7630 4.7630 4.9056 4.9056 5.0020 5.0020 5.0088 5.0088 5.0339 5.0339 5.2688 5.2688 5.5730 5.5730 6.0095 6.0095 6.0185 6.0185 6.1094 6.1094 6.6865 6.6865 6.7186 6.7186 6.7497 6.7497 6.8430 6.8430 6.8978 6.8978 7.6754 7.6754 7.7748 7.7748 7.8436 7.8436 7.8704 7.8704 8.4144 8.4144 8.7074 8.7074 8.7552 8.7552 8.8835 8.8835 8.9542 8.9542 9.0242 9.0242 9.0292 9.0292 9.3064 9.3064 9.3134 9.3134 9.3910 9.3910 9.4301 9.4301 11.6099 11.6099 11.6381 11.6381 11.7682 11.7682 11.8644 11.8644 12.0386 12.0386 12.0634 12.0634 12.0866 12.0866 12.6840 12.6840 13.1383 13.1383 13.4097 13.4097 13.6436 13.6436 13.7120 13.7120 13.7359 13.7360 13.9748 13.9748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7910 ( 18322 PWs) bands (ev): -50.5095 -50.5095 -50.3924 -50.3924 -50.1788 -50.1788 -50.1787 -50.1787 -50.1206 -50.1206 -50.1205 -50.1205 -42.0534 -42.0534 -42.0533 -42.0533 -26.5213 -26.5213 -26.5009 -26.5009 -26.4853 -26.4853 -26.4298 -26.4298 -26.1918 -26.1918 -25.9239 -25.9239 -24.4407 -24.4407 -24.3506 -24.3506 -24.0772 -24.0772 -23.9275 -23.9275 -23.8785 -23.8785 -23.7138 -23.7138 -23.5381 -23.5381 -23.3886 -23.3886 -23.3202 -23.3202 -23.1975 -23.1975 -23.0414 -23.0414 -22.9930 -22.9930 -14.1205 -14.1205 -14.1203 -14.1203 -13.9460 -13.9460 -13.9459 -13.9459 -13.9393 -13.9393 -13.9391 -13.9391 -3.3652 -3.3652 -3.1197 -3.1197 -2.7844 -2.7844 -2.7739 -2.7739 -2.7497 -2.7497 -2.7447 -2.7447 4.5089 4.5089 4.5324 4.5324 4.6582 4.6582 4.7553 4.7553 4.8152 4.8152 4.8696 4.8696 5.4583 5.4583 5.8677 5.8677 5.9243 5.9243 5.9403 5.9403 6.5225 6.5225 6.5601 6.5601 6.6512 6.6512 6.7300 6.7300 7.1624 7.1624 7.1949 7.1949 7.3522 7.3522 7.6814 7.6814 7.8274 7.8274 8.0010 8.0010 8.0118 8.0118 8.2394 8.2394 8.2683 8.2683 8.4639 8.4639 8.5761 8.5761 8.6166 8.6166 8.6180 8.6180 8.7055 8.7055 8.9948 8.9948 9.1131 9.1131 10.3418 10.3418 11.6829 11.6829 11.9312 11.9312 11.9855 11.9855 11.9923 11.9923 12.1254 12.1254 12.4207 12.4207 12.4434 12.4434 12.9981 12.9981 13.0436 13.0436 13.4892 13.4892 13.5054 13.5054 13.5756 13.5756 13.6138 13.6138 13.9278 13.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18265 PWs) bands (ev): -50.6378 -50.6378 -50.2585 -50.2585 -50.2435 -50.2435 -50.2434 -50.2434 -50.0552 -50.0552 -50.0551 -50.0551 -42.0534 -42.0534 -42.0534 -42.0534 -26.5262 -26.5262 -26.5152 -26.5152 -26.5023 -26.5023 -26.4384 -26.4384 -26.2953 -26.2953 -25.6199 -25.6199 -24.4539 -24.4539 -24.3291 -24.3291 -24.1567 -24.1567 -24.0290 -24.0290 -24.0166 -24.0166 -23.7595 -23.7595 -23.6336 -23.6336 -23.5673 -23.5673 -23.0856 -23.0856 -23.0642 -23.0642 -23.0137 -23.0137 -22.9419 -22.9419 -14.1198 -14.1198 -14.1197 -14.1197 -13.9446 -13.9446 -13.9445 -13.9445 -13.9395 -13.9395 -13.9393 -13.9393 -3.6891 -3.6891 -3.1479 -3.1479 -3.0696 -3.0696 -2.9052 -2.9052 -2.7385 -2.7385 -2.6221 -2.6221 4.4132 4.4132 4.4796 4.4796 4.7082 4.7082 4.8264 4.8264 5.1206 5.1206 5.5140 5.5140 5.6302 5.6302 6.0425 6.0425 6.1114 6.1114 6.1772 6.1772 6.2048 6.2048 6.3133 6.3133 6.4637 6.4637 6.7048 6.7048 7.1022 7.1022 7.3338 7.3338 7.6913 7.6913 7.7629 7.7629 7.9260 7.9260 7.9409 7.9409 8.0647 8.0647 8.6484 8.6484 8.8633 8.8633 8.9659 8.9659 9.0987 9.0987 9.2035 9.2035 9.2805 9.2805 9.2874 9.2874 9.3680 9.3680 9.4050 9.4050 9.5245 9.5245 11.0950 11.0950 11.2333 11.2333 11.7505 11.7505 11.8662 11.8662 12.0312 12.0312 12.2500 12.2500 12.8625 12.8625 13.0218 13.0218 13.2427 13.2427 13.4885 13.4885 13.6536 13.6536 13.7074 13.7074 13.7313 13.7313 14.0124 14.0124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3955 ( 18286 PWs) bands (ev): -50.6026 -50.6026 -50.2958 -50.2958 -50.2256 -50.2256 -50.2256 -50.2256 -50.0733 -50.0733 -50.0733 -50.0733 -42.0534 -42.0534 -42.0534 -42.0534 -26.5364 -26.5364 -26.5123 -26.5123 -26.4513 -26.4513 -26.4156 -26.4156 -26.3370 -26.3370 -25.7050 -25.7050 -24.4760 -24.4760 -24.2347 -24.2347 -24.2069 -24.2069 -24.0673 -24.0673 -23.8979 -23.8979 -23.6905 -23.6905 -23.6081 -23.6081 -23.5718 -23.5718 -23.1227 -23.1227 -23.0709 -23.0709 -23.0454 -23.0454 -22.9878 -22.9878 -14.1201 -14.1201 -14.1199 -14.1199 -13.9451 -13.9451 -13.9450 -13.9450 -13.9394 -13.9394 -13.9392 -13.9392 -3.5595 -3.5595 -3.0628 -3.0628 -3.0417 -3.0417 -2.9054 -2.9054 -2.7328 -2.7328 -2.6440 -2.6440 4.6004 4.6004 4.6621 4.6621 4.9524 4.9524 5.0183 5.0183 5.1146 5.1146 5.1817 5.1817 5.4061 5.4061 5.5242 5.5242 5.8032 5.8032 5.9514 5.9514 6.0120 6.0120 6.1633 6.1633 6.6135 6.6135 6.8128 6.8128 6.9029 6.9029 7.2661 7.2661 7.7028 7.7028 7.7818 7.7818 7.8318 7.8318 7.9039 7.9039 8.4034 8.4034 8.6341 8.6341 8.7144 8.7144 8.7927 8.7927 8.8703 8.8703 9.0216 9.0216 9.1273 9.1273 9.2749 9.2749 9.3977 9.3977 9.4168 9.4168 9.4710 9.4710 11.5665 11.5665 11.6106 11.6106 11.6919 11.6919 11.8660 11.8660 11.9778 11.9778 12.1187 12.1187 12.1525 12.1525 12.8858 12.8858 13.3693 13.3693 13.4761 13.4761 13.6291 13.6291 13.6849 13.6849 13.7244 13.7244 14.1964 14.1964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7910 ( 18274 PWs) bands (ev): -50.5095 -50.5095 -50.3924 -50.3924 -50.1787 -50.1787 -50.1787 -50.1787 -50.1205 -50.1205 -50.1205 -50.1205 -42.0533 -42.0533 -42.0533 -42.0533 -26.5213 -26.5213 -26.5009 -26.5009 -26.4853 -26.4853 -26.4298 -26.4298 -26.1918 -26.1918 -25.9239 -25.9239 -24.4407 -24.4407 -24.3506 -24.3506 -24.0772 -24.0772 -23.9275 -23.9275 -23.8785 -23.8785 -23.7138 -23.7138 -23.5381 -23.5381 -23.3886 -23.3886 -23.3202 -23.3202 -23.1975 -23.1975 -23.0414 -23.0414 -22.9930 -22.9930 -14.1204 -14.1204 -14.1203 -14.1203 -13.9460 -13.9460 -13.9459 -13.9459 -13.9392 -13.9392 -13.9391 -13.9391 -3.3016 -3.3016 -3.1142 -3.1142 -2.8747 -2.8747 -2.8068 -2.8068 -2.7457 -2.7457 -2.7104 -2.7104 4.5114 4.5114 4.6120 4.6120 4.7290 4.7290 4.7741 4.7741 4.9068 4.9068 5.0590 5.0590 5.4374 5.4374 5.6502 5.6502 5.8204 5.8204 6.0002 6.0002 6.2646 6.2646 6.4275 6.4275 6.6276 6.6276 6.7489 6.7489 7.2379 7.2379 7.2960 7.2960 7.5313 7.5313 7.5943 7.5943 7.6550 7.6550 7.8641 7.8641 8.0024 8.0024 8.2010 8.2010 8.3603 8.3603 8.4305 8.4305 8.5423 8.5423 8.5982 8.5982 8.6667 8.6667 8.8188 8.8188 8.9408 8.9408 9.0835 9.0835 10.4121 10.4121 11.8424 11.8424 12.0117 12.0117 12.0872 12.0872 12.1336 12.1336 12.4210 12.4210 12.4398 12.4398 12.6961 12.6961 12.8166 12.8166 13.0004 13.0004 13.1028 13.1028 13.3807 13.3807 13.6493 13.6493 13.7455 13.7455 13.8613 13.8613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18240 PWs) bands (ev): -50.6378 -50.6378 -50.2585 -50.2585 -50.2435 -50.2435 -50.2434 -50.2434 -50.0551 -50.0551 -50.0551 -50.0551 -42.0534 -42.0534 -42.0534 -42.0534 -26.5262 -26.5262 -26.5152 -26.5152 -26.5023 -26.5023 -26.4384 -26.4384 -26.2953 -26.2953 -25.6199 -25.6199 -24.4539 -24.4539 -24.3291 -24.3291 -24.1567 -24.1567 -24.0290 -24.0290 -24.0166 -24.0166 -23.7595 -23.7595 -23.6336 -23.6336 -23.5673 -23.5673 -23.0856 -23.0856 -23.0642 -23.0642 -23.0137 -23.0137 -22.9419 -22.9419 -14.1197 -14.1197 -14.1197 -14.1197 -13.9445 -13.9445 -13.9445 -13.9445 -13.9394 -13.9394 -13.9394 -13.9394 -3.6168 -3.6168 -3.1799 -3.1799 -3.1540 -3.1540 -2.9778 -2.9778 -2.6364 -2.6364 -2.6109 -2.6109 4.4925 4.4925 4.4963 4.4963 4.7872 4.7872 4.8567 4.8567 5.0827 5.0827 5.4650 5.4650 5.5204 5.5204 6.0011 6.0011 6.1069 6.1069 6.1244 6.1244 6.2571 6.2571 6.2722 6.2722 6.4682 6.4682 6.8242 6.8242 6.9535 6.9535 7.2624 7.2624 7.7352 7.7352 7.7641 7.7641 7.9025 7.9025 8.0565 8.0565 8.0847 8.0847 8.6288 8.6288 8.6457 8.6457 8.9140 8.9140 9.2086 9.2086 9.2679 9.2679 9.2893 9.2893 9.3664 9.3664 9.3895 9.3895 9.4871 9.4871 9.5351 9.5351 11.1300 11.1300 11.1336 11.1336 11.8269 11.8269 11.8936 11.8936 12.2140 12.2140 12.3277 12.3277 12.8169 12.8169 13.1929 13.1929 13.2327 13.2327 13.2570 13.2570 13.3440 13.3441 13.3624 13.3624 13.6151 13.6151 13.8825 13.8825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3955 ( 18255 PWs) bands (ev): -50.6026 -50.6026 -50.2958 -50.2958 -50.2256 -50.2256 -50.2256 -50.2256 -50.0733 -50.0733 -50.0732 -50.0732 -42.0534 -42.0534 -42.0534 -42.0534 -26.5364 -26.5364 -26.5123 -26.5123 -26.4513 -26.4513 -26.4156 -26.4156 -26.3370 -26.3370 -25.7050 -25.7050 -24.4760 -24.4760 -24.2347 -24.2347 -24.2069 -24.2069 -24.0673 -24.0673 -23.8979 -23.8979 -23.6905 -23.6905 -23.6081 -23.6081 -23.5718 -23.5718 -23.1227 -23.1227 -23.0709 -23.0709 -23.0454 -23.0454 -22.9878 -22.9878 -14.1200 -14.1200 -14.1200 -14.1200 -13.9451 -13.9450 -13.9450 -13.9450 -13.9393 -13.9393 -13.9393 -13.9393 -3.4952 -3.4952 -3.0880 -3.0880 -3.0668 -3.0668 -3.0159 -3.0159 -2.6519 -2.6519 -2.6331 -2.6331 4.4929 4.4929 4.9180 4.9180 4.9789 4.9789 5.0571 5.0571 5.1160 5.1160 5.1672 5.1672 5.3602 5.3602 5.5771 5.5771 5.8092 5.8092 5.8203 5.8203 6.1418 6.1418 6.1511 6.1511 6.2014 6.2014 6.8566 6.8566 7.0675 7.0675 7.1618 7.1618 7.7853 7.7853 7.8017 7.8017 7.8334 7.8334 7.8861 7.8861 8.4040 8.4040 8.5868 8.5868 8.6540 8.6540 8.8237 8.8237 8.8495 8.8495 8.9861 8.9861 9.2195 9.2195 9.2630 9.2630 9.3920 9.3920 9.4225 9.4225 9.4894 9.4894 11.5327 11.5327 11.5610 11.5610 11.8371 11.8371 11.9036 11.9036 11.9163 11.9163 12.1845 12.1845 12.2237 12.2237 13.0281 13.0281 13.0605 13.0605 13.4648 13.4648 13.7665 13.7665 13.8503 13.8503 13.9101 13.9101 13.9461 13.9461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7910 ( 18306 PWs) bands (ev): -50.5095 -50.5095 -50.3924 -50.3924 -50.1787 -50.1787 -50.1787 -50.1787 -50.1205 -50.1205 -50.1205 -50.1205 -42.0533 -42.0533 -42.0533 -42.0533 -26.5213 -26.5213 -26.5009 -26.5009 -26.4853 -26.4853 -26.4298 -26.4298 -26.1918 -26.1918 -25.9239 -25.9239 -24.4407 -24.4407 -24.3506 -24.3506 -24.0772 -24.0772 -23.9275 -23.9275 -23.8785 -23.8785 -23.7138 -23.7138 -23.5381 -23.5381 -23.3886 -23.3886 -23.3202 -23.3202 -23.1975 -23.1975 -23.0414 -23.0414 -22.9930 -22.9930 -14.1204 -14.1204 -14.1204 -14.1204 -13.9460 -13.9460 -13.9460 -13.9459 -13.9392 -13.9392 -13.9392 -13.9392 -3.2635 -3.2635 -3.1043 -3.1043 -2.8886 -2.8886 -2.8789 -2.8788 -2.7150 -2.7150 -2.7112 -2.7112 4.5945 4.5945 4.6160 4.6160 4.7944 4.7944 4.8456 4.8456 4.8651 4.8651 5.0906 5.0906 5.2914 5.2914 5.7582 5.7582 5.8350 5.8350 5.8602 5.8602 6.2507 6.2507 6.3252 6.3252 6.6884 6.6884 6.7526 6.7526 7.2939 7.2939 7.3847 7.3847 7.3994 7.3994 7.5479 7.5479 7.6585 7.6585 7.7815 7.7815 7.9952 7.9952 8.1959 8.1959 8.1969 8.1969 8.5025 8.5025 8.5237 8.5237 8.6149 8.6149 8.7775 8.7775 8.7789 8.7789 9.0064 9.0064 9.0711 9.0711 10.4428 10.4428 12.0303 12.0303 12.0433 12.0433 12.0731 12.0731 12.2011 12.2011 12.4253 12.4253 12.4385 12.4385 12.7456 12.7456 12.7675 12.7675 13.0691 13.0691 13.1771 13.1771 13.2200 13.2200 13.6337 13.6337 13.8505 13.8505 13.8693 13.8698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.7384 ev ! total energy = -1157.38089230 Ry Harris-Foulkes estimate = -1157.38089230 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1089.15417538 Ry hartree contribution = 594.27081859 Ry xc contribution = -187.34413613 Ry ewald contribution = -475.15339938 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaxMoSex3.save init_run : 8.68s CPU 5.27s WALL ( 1 calls) electrons : 203.92s CPU 143.97s WALL ( 1 calls) Called by init_run: wfcinit : 6.84s CPU 4.19s WALL ( 1 calls) potinit : 0.37s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 156.55s CPU 118.96s WALL ( 11 calls) sum_band : 42.45s CPU 22.25s WALL ( 11 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 12 calls) v_h : 0.03s CPU 0.02s WALL ( 12 calls) v_xc : 0.28s CPU 0.14s WALL ( 12 calls) newd : 4.54s CPU 2.56s WALL ( 12 calls) mix_rho : 0.22s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.19s WALL ( 207 calls) cegterg : 152.38s CPU 116.77s WALL ( 99 calls) Called by sum_band: sum_band:bec : 2.82s CPU 1.42s WALL ( 99 calls) addusdens : 1.20s CPU 0.81s WALL ( 11 calls) Called by *egterg: h_psi : 114.76s CPU 78.09s WALL ( 433 calls) s_psi : 5.00s CPU 4.73s WALL ( 433 calls) g_psi : 0.09s CPU 0.09s WALL ( 325 calls) cdiaghg : 24.88s CPU 24.96s WALL ( 424 calls) cegterg:over : 4.92s CPU 4.89s WALL ( 325 calls) cegterg:upda : 3.68s CPU 3.55s WALL ( 325 calls) cegterg:last : 1.36s CPU 1.34s WALL ( 99 calls) cdiaghg:chol : 1.04s CPU 1.10s WALL ( 424 calls) cdiaghg:inve : 0.93s CPU 0.88s WALL ( 424 calls) cdiaghg:para : 1.81s CPU 1.95s WALL ( 848 calls) Called by h_psi: h_psi:vloc : 104.28s CPU 69.01s WALL ( 433 calls) h_psi:vnl : 10.30s CPU 8.93s WALL ( 433 calls) add_vuspsi : 4.97s CPU 4.41s WALL ( 433 calls) General routines calbec : 9.35s CPU 6.56s WALL ( 532 calls) fft : 0.83s CPU 0.42s WALL ( 356 calls) ffts : 0.22s CPU 0.12s WALL ( 92 calls) fftw : 133.28s CPU 83.39s WALL ( 211860 calls) interpolate : 0.40s CPU 0.20s WALL ( 92 calls) Parallel routines fft_scatter : 74.79s CPU 51.41s WALL ( 212308 calls) PWSCF : 3m40.63s CPU 2m43.88s WALL This run was terminated on: 17:15:59 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=