Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:46:42 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.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 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 89 58 16 2835 1485 216 Max 90 59 17 2840 1499 219 Sum 6469 4231 1159 204335 107409 15687 bravais-lattice index = 14 lattice parameter (alat) = 17.4989 a.u. unit-cell volume = 2250.0670 (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 = 50.0000 Ry charge density cutoff = 307.0000 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)= 17.498863 celldm(2)= 1.000000 celldm(3)= 0.484881 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 0.484881 ) 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 2.062361 ) 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 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Mo 14.00 95.94000 Mo( 1.00) Se 6.00 78.96000 Se( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 0.2424406 ) 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 ) ( 0.2424406 ) 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 ) ( 0.2424406 ) 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 ) ( 0.2424406 ) 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 ) ( 0.2424406 ) 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 ) ( 0.2424406 ) 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 0.4124722), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8249443), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4124722), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8249443), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4124722), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8249443), 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: 204335 G-vectors FFT dimensions: ( 100, 100, 48) Smooth grid: 107409 G-vectors FFT dimensions: ( 80, 80, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 384, 166) NL pseudopotentials 1.04 Mb ( 192, 356) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 2837) G-vector shells 0.01 Mb ( 1374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.89 Mb ( 384, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.80 Mb ( 356, 2, 166) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 137.94847, renormalised to 138.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 81.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 17.1 secs total energy = -1079.03213091 Ry Harris-Foulkes estimate = -1081.69466290 Ry estimated scf accuracy < 3.18144876 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 6.1 total cpu time spent up to now is 37.2 secs total energy = -1068.96669829 Ry Harris-Foulkes estimate = -1088.99934795 Ry estimated scf accuracy < 113.81189044 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 5.0 total cpu time spent up to now is 57.7 secs total energy = -1081.18294104 Ry Harris-Foulkes estimate = -1081.30552509 Ry estimated scf accuracy < 0.66501114 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 1.8 total cpu time spent up to now is 66.1 secs total energy = -1081.17875027 Ry Harris-Foulkes estimate = -1081.21414909 Ry estimated scf accuracy < 0.26940007 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 1.6 total cpu time spent up to now is 74.7 secs total energy = -1081.16302020 Ry Harris-Foulkes estimate = -1081.18589657 Ry estimated scf accuracy < 0.11379340 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 6.2 total cpu time spent up to now is 87.1 secs total energy = -1081.17100767 Ry Harris-Foulkes estimate = -1081.17302524 Ry estimated scf accuracy < 0.00554103 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-06, avg # of iterations = 5.8 total cpu time spent up to now is 102.0 secs total energy = -1081.17239949 Ry Harris-Foulkes estimate = -1081.17280298 Ry estimated scf accuracy < 0.00095490 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 110.9 secs total energy = -1081.17255174 Ry Harris-Foulkes estimate = -1081.17255312 Ry estimated scf accuracy < 0.00001001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 3.7 total cpu time spent up to now is 122.1 secs total energy = -1081.17255563 Ry Harris-Foulkes estimate = -1081.17255564 Ry estimated scf accuracy < 0.00000072 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 2.3 total cpu time spent up to now is 132.1 secs total energy = -1081.17255579 Ry Harris-Foulkes estimate = -1081.17255577 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 3.2 total cpu time spent up to now is 143.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13483 PWs) bands (ev): -50.8963 -50.8963 -50.7705 -50.7705 -50.7705 -50.7705 -50.6883 -50.6883 -50.6672 -50.6672 -50.6672 -50.6672 -26.7665 -26.7665 -26.7533 -26.7533 -26.7487 -26.7487 -26.5889 -26.5889 -26.5866 -26.5866 -26.3107 -26.3107 -24.5531 -24.5531 -24.3568 -24.3568 -24.3475 -24.3475 -24.2561 -24.2561 -24.2491 -24.2491 -24.2402 -24.2402 -24.0982 -24.0982 -24.0953 -24.0953 -23.8458 -23.8458 -23.8092 -23.8092 -23.8048 -23.8048 -23.6657 -23.6657 -17.1794 -17.1794 -17.1779 -17.1779 -4.0140 -4.0140 -3.8763 -3.8763 -3.7887 -3.7887 -3.7531 -3.7531 -3.6768 -3.6768 -3.2745 -3.2745 -1.7819 -1.7819 -1.6909 -1.6909 -1.0247 -1.0247 -1.0200 -1.0200 -0.9770 -0.9770 -0.9061 -0.9061 4.3337 4.3337 4.9562 4.9562 4.9591 4.9591 4.9985 4.9985 5.1055 5.1055 5.5959 5.5959 5.6374 5.6374 5.6761 5.6761 5.9062 5.9062 5.9065 5.9065 5.9706 5.9706 5.9866 5.9866 6.0900 6.0900 6.2441 6.2441 6.5332 6.5332 6.9081 6.9081 7.2110 7.2110 7.2289 7.2289 7.4367 7.4367 7.9294 7.9294 8.4344 8.4344 8.5209 8.5209 8.5574 8.5574 8.5685 8.5685 9.1200 9.1200 9.1556 9.1556 9.1860 9.1860 9.2019 9.2019 9.3539 9.3539 9.5065 9.5065 9.8030 9.8030 10.8748 10.8748 10.9189 10.9189 11.3465 11.3465 11.4569 11.4569 11.4945 11.4945 11.5775 11.5775 11.9864 11.9864 12.1290 12.1290 12.2214 12.2214 12.7973 12.7973 12.9161 12.9161 12.9424 12.9424 13.0261 13.0261 13.1012 13.1012 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 0.4125 ( 13411 PWs) bands (ev): -50.8767 -50.8767 -50.7605 -50.7605 -50.7605 -50.7605 -50.7082 -50.7082 -50.6768 -50.6768 -50.6767 -50.6767 -26.7505 -26.7505 -26.7381 -26.7381 -26.7227 -26.7227 -26.6165 -26.6165 -26.6056 -26.6056 -26.3543 -26.3543 -24.5343 -24.5343 -24.3627 -24.3627 -24.3587 -24.3587 -24.3184 -24.3184 -24.1986 -24.1986 -24.1952 -24.1952 -24.1120 -24.1120 -24.0253 -24.0253 -23.8707 -23.8707 -23.8090 -23.8090 -23.7742 -23.7742 -23.7290 -23.7290 -17.1769 -17.1769 -17.1757 -17.1757 -3.8896 -3.8896 -3.8222 -3.8222 -3.7336 -3.7336 -3.7316 -3.7316 -3.6507 -3.6507 -3.3085 -3.3085 -1.7827 -1.7827 -1.7155 -1.7155 -1.0496 -1.0496 -1.0061 -1.0061 -0.9957 -0.9957 -0.9032 -0.9032 4.5625 4.5625 4.9631 4.9631 5.0055 5.0055 5.0738 5.0738 5.0765 5.0765 5.1245 5.1245 5.4789 5.4789 5.6345 5.6345 5.6477 5.6477 5.6493 5.6493 5.8600 5.8600 6.3128 6.3128 6.3779 6.3779 6.3951 6.3951 6.4701 6.4701 6.9214 6.9214 7.2270 7.2270 7.2445 7.2445 7.2535 7.2535 7.6951 7.6951 8.5179 8.5179 8.5306 8.5306 8.7642 8.7642 8.8139 8.8139 8.8612 8.8612 8.9214 8.9214 9.0149 9.0149 9.0421 9.0421 9.2058 9.2058 9.3494 9.3494 9.6262 9.6262 10.8595 10.8595 10.8748 10.8748 11.1078 11.1078 11.2221 11.2221 11.6815 11.6815 11.7323 11.7323 11.8478 11.8478 12.0185 12.0185 12.3345 12.3345 12.6808 12.6808 12.7561 12.7561 12.7827 12.7827 12.8405 12.8405 13.0026 13.0026 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 0.8249 ( 13423 PWs) bands (ev): -50.8251 -50.8251 -50.7608 -50.7608 -50.7347 -50.7347 -50.7346 -50.7346 -50.7026 -50.7026 -50.7026 -50.7026 -26.7293 -26.7293 -26.7045 -26.7045 -26.6775 -26.6775 -26.6530 -26.6530 -26.6091 -26.6091 -26.4685 -26.4685 -24.4923 -24.4923 -24.4482 -24.4482 -24.3400 -24.3400 -24.2504 -24.2504 -24.2390 -24.2390 -24.1634 -24.1634 -24.0582 -24.0582 -23.9066 -23.9066 -23.8867 -23.8867 -23.8410 -23.8410 -23.8257 -23.8257 -23.7842 -23.7842 -17.1728 -17.1728 -17.1724 -17.1724 -3.7299 -3.7299 -3.7003 -3.7003 -3.6375 -3.6375 -3.6261 -3.6261 -3.6108 -3.6108 -3.4162 -3.4162 -1.7843 -1.7843 -1.7631 -1.7631 -1.0728 -1.0728 -1.0530 -1.0530 -0.9437 -0.9437 -0.9082 -0.9082 4.5130 4.5130 4.5306 4.5306 4.7097 4.7097 4.7220 4.7220 4.9922 4.9922 5.2694 5.2694 5.3010 5.3010 5.5374 5.5374 5.9751 5.9751 6.0190 6.0190 6.2785 6.2785 6.5247 6.5247 6.5720 6.5720 6.7452 6.7452 6.8060 6.8060 6.9214 6.9214 6.9356 6.9356 7.1656 7.1656 7.3132 7.3132 7.8973 7.8973 8.2355 8.2355 8.2391 8.2391 8.3460 8.3460 8.4871 8.4871 8.4917 8.4917 8.5183 8.5183 8.5474 8.5474 8.5684 8.5684 8.6583 8.6583 8.7811 8.7811 9.8266 9.8266 11.2216 11.2216 11.2520 11.2520 11.2550 11.2550 11.3242 11.3242 11.3611 11.3611 11.4112 11.4112 11.9357 11.9357 12.0291 12.0291 12.2715 12.2715 12.3065 12.3065 12.3096 12.3096 12.7357 12.7357 12.7911 12.7911 12.9027 12.9063 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 ( 13458 PWs) bands (ev): -50.8962 -50.8962 -50.7706 -50.7706 -50.7704 -50.7704 -50.6881 -50.6881 -50.6671 -50.6671 -50.6671 -50.6671 -26.7664 -26.7664 -26.7533 -26.7533 -26.7486 -26.7486 -26.5889 -26.5889 -26.5866 -26.5866 -26.3107 -26.3107 -24.5530 -24.5530 -24.3568 -24.3568 -24.3475 -24.3475 -24.2561 -24.2561 -24.2491 -24.2491 -24.2402 -24.2402 -24.0981 -24.0981 -24.0953 -24.0953 -23.8458 -23.8458 -23.8092 -23.8092 -23.8047 -23.8047 -23.6657 -23.6657 -17.1791 -17.1791 -17.1782 -17.1782 -4.1936 -4.1936 -3.9224 -3.9224 -3.7873 -3.7873 -3.6292 -3.6292 -3.5366 -3.5366 -3.2192 -3.2192 -1.7862 -1.7862 -1.7348 -1.7348 -1.0584 -1.0584 -1.0278 -1.0278 -0.9825 -0.9825 -0.9464 -0.9464 4.5756 4.5756 4.7592 4.7592 4.9386 4.9386 5.1037 5.1037 5.1285 5.1285 5.2882 5.2882 5.4789 5.4789 5.7553 5.7553 5.8394 5.8394 5.8720 5.8720 6.0291 6.0291 6.0749 6.0749 6.2855 6.2855 6.5391 6.5391 6.6007 6.6007 6.8123 6.8123 7.0531 7.0531 7.1301 7.1301 7.4277 7.4277 7.9461 7.9461 8.5249 8.5249 8.5792 8.5792 8.6046 8.6046 8.6534 8.6534 8.9781 8.9781 9.1206 9.1206 9.1898 9.1898 9.2035 9.2035 9.3091 9.3091 9.5154 9.5154 9.8181 9.8181 10.8778 10.8778 11.0004 11.0004 11.1189 11.1189 11.3221 11.3221 11.4400 11.4400 11.5075 11.5075 12.0876 12.0876 12.4158 12.4158 12.5194 12.5194 12.7170 12.7170 12.7900 12.7900 12.8509 12.8509 12.8708 12.8708 13.2131 13.2131 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 0.4125 ( 13437 PWs) bands (ev): -50.8767 -50.8767 -50.7606 -50.7606 -50.7605 -50.7605 -50.7082 -50.7082 -50.6770 -50.6770 -50.6769 -50.6769 -26.7506 -26.7506 -26.7382 -26.7382 -26.7227 -26.7227 -26.6165 -26.6165 -26.6056 -26.6056 -26.3544 -26.3544 -24.5343 -24.5343 -24.3628 -24.3628 -24.3587 -24.3587 -24.3184 -24.3184 -24.1987 -24.1987 -24.1953 -24.1953 -24.1120 -24.1120 -24.0253 -24.0253 -23.8707 -23.8707 -23.8090 -23.8090 -23.7742 -23.7742 -23.7291 -23.7291 -17.1767 -17.1767 -17.1760 -17.1760 -4.0911 -4.0911 -3.8621 -3.8621 -3.7487 -3.7487 -3.6208 -3.6208 -3.4969 -3.4969 -3.2251 -3.2251 -1.7890 -1.7890 -1.7518 -1.7518 -1.0702 -1.0702 -1.0429 -1.0429 -0.9824 -0.9824 -0.9401 -0.9401 4.7162 4.7162 4.8696 4.8696 4.9340 4.9340 4.9840 4.9840 5.0814 5.0814 5.2665 5.2665 5.4636 5.4636 5.5620 5.5620 5.6190 5.6190 5.6812 5.6812 5.8938 5.8938 6.0944 6.0944 6.3113 6.3113 6.5300 6.5300 6.7819 6.7819 6.9598 6.9598 7.1086 7.1086 7.2066 7.2066 7.3202 7.3202 7.6892 7.6892 8.5220 8.5220 8.5989 8.5989 8.7725 8.7725 8.8329 8.8329 8.9292 8.9292 8.9556 8.9556 9.0282 9.0282 9.0756 9.0756 9.1530 9.1530 9.2735 9.2735 9.5037 9.5037 10.8757 10.8757 10.9733 10.9733 11.0044 11.0044 11.1612 11.1612 11.5884 11.5884 11.6388 11.6388 11.7840 11.7840 12.0114 12.0114 12.3194 12.3194 12.4155 12.4155 12.6662 12.6662 12.8956 12.8956 12.9495 12.9495 13.1473 13.1473 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 0.8249 ( 13408 PWs) bands (ev): -50.8250 -50.8250 -50.7606 -50.7606 -50.7347 -50.7347 -50.7346 -50.7346 -50.7027 -50.7027 -50.7027 -50.7027 -26.7293 -26.7293 -26.7046 -26.7046 -26.6775 -26.6775 -26.6530 -26.6530 -26.6090 -26.6090 -26.4685 -26.4685 -24.4923 -24.4923 -24.4482 -24.4482 -24.3400 -24.3400 -24.2504 -24.2504 -24.2390 -24.2390 -24.1634 -24.1634 -24.0582 -24.0582 -23.9066 -23.9066 -23.8866 -23.8866 -23.8409 -23.8409 -23.8257 -23.8257 -23.7842 -23.7842 -17.1727 -17.1727 -17.1725 -17.1725 -3.8937 -3.8937 -3.7886 -3.7886 -3.6904 -3.6904 -3.6264 -3.6264 -3.3735 -3.3735 -3.2633 -3.2633 -1.7974 -1.7974 -1.7860 -1.7860 -1.0884 -1.0884 -1.0760 -1.0760 -0.9499 -0.9499 -0.9314 -0.9314 4.4737 4.4737 4.5691 4.5691 4.6451 4.6451 4.7295 4.7295 4.9259 4.9259 5.3858 5.3858 5.4890 5.4890 5.5380 5.5380 5.8019 5.8019 5.9438 5.9438 6.1515 6.1515 6.3436 6.3436 6.4184 6.4184 6.7801 6.7801 6.8771 6.8771 7.0975 7.0975 7.2340 7.2340 7.3185 7.3185 7.4156 7.4156 7.8968 7.8968 8.2103 8.2103 8.2534 8.2534 8.3033 8.3033 8.3751 8.3751 8.4122 8.4122 8.5108 8.5108 8.5597 8.5597 8.6227 8.6227 8.6883 8.6883 8.7447 8.7447 9.8698 9.8698 11.2043 11.2043 11.2283 11.2283 11.2788 11.2788 11.3338 11.3338 11.3608 11.3608 11.5467 11.5467 12.0057 12.0057 12.0744 12.0744 12.1942 12.1942 12.2936 12.2936 12.3232 12.3232 12.4685 12.4685 12.6206 12.6206 12.8084 12.8084 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 ( 13452 PWs) bands (ev): -50.8962 -50.8962 -50.7705 -50.7705 -50.7704 -50.7704 -50.6880 -50.6880 -50.6672 -50.6672 -50.6671 -50.6671 -26.7664 -26.7664 -26.7533 -26.7533 -26.7487 -26.7487 -26.5889 -26.5889 -26.5865 -26.5865 -26.3106 -26.3106 -24.5530 -24.5530 -24.3568 -24.3568 -24.3475 -24.3475 -24.2561 -24.2561 -24.2491 -24.2491 -24.2402 -24.2402 -24.0981 -24.0981 -24.0953 -24.0953 -23.8457 -23.8457 -23.8092 -23.8092 -23.8047 -23.8047 -23.6657 -23.6657 -17.1786 -17.1786 -17.1786 -17.1786 -4.2522 -4.2522 -3.8796 -3.8796 -3.8248 -3.8248 -3.7022 -3.7022 -3.3054 -3.3054 -3.2743 -3.2743 -1.8093 -1.8093 -1.7363 -1.7363 -1.0871 -1.0871 -1.0066 -1.0066 -1.0041 -1.0041 -0.9622 -0.9622 4.7215 4.7215 4.8055 4.8055 4.8215 4.8215 5.0720 5.0720 5.1098 5.1098 5.2735 5.2735 5.3742 5.3742 5.7939 5.7939 5.8233 5.8233 5.9066 5.9066 6.0798 6.0798 6.0974 6.0974 6.4096 6.4096 6.5335 6.5335 6.5436 6.5436 6.7615 6.7615 7.0658 7.0658 7.0875 7.0875 7.4231 7.4231 7.9607 7.9607 8.5513 8.5513 8.6057 8.6057 8.6306 8.6306 8.7324 8.7324 8.9599 8.9599 8.9758 8.9758 9.1210 9.1210 9.2037 9.2037 9.3964 9.3964 9.5397 9.5397 9.8151 9.8151 10.8559 10.8559 10.9110 10.9110 11.2137 11.2137 11.2700 11.2700 11.4622 11.4622 11.5529 11.5529 12.0515 12.0515 12.4488 12.4488 12.5821 12.5821 12.5977 12.5977 12.7638 12.7638 12.8357 12.8357 12.9608 12.9608 12.9942 12.9942 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 0.4125 ( 13458 PWs) bands (ev): -50.8767 -50.8767 -50.7606 -50.7606 -50.7606 -50.7606 -50.7082 -50.7082 -50.6770 -50.6770 -50.6770 -50.6770 -26.7506 -26.7506 -26.7383 -26.7383 -26.7227 -26.7227 -26.6165 -26.6165 -26.6056 -26.6056 -26.3543 -26.3543 -24.5344 -24.5344 -24.3628 -24.3628 -24.3588 -24.3588 -24.3185 -24.3185 -24.1987 -24.1987 -24.1953 -24.1953 -24.1120 -24.1120 -24.0253 -24.0253 -23.8707 -23.8707 -23.8090 -23.8090 -23.7742 -23.7742 -23.7291 -23.7291 -17.1763 -17.1763 -17.1763 -17.1763 -4.1502 -4.1502 -3.8222 -3.8222 -3.7572 -3.7572 -3.7188 -3.7188 -3.2851 -3.2851 -3.2630 -3.2630 -1.8151 -1.8151 -1.7484 -1.7484 -1.0930 -1.0930 -1.0274 -1.0274 -1.0165 -1.0165 -0.9400 -0.9400 4.7985 4.7985 4.8623 4.8623 4.9217 4.9217 5.0294 5.0294 5.0518 5.0518 5.1094 5.1094 5.4821 5.4821 5.5333 5.5333 5.5832 5.5832 5.8317 5.8317 6.0389 6.0389 6.0661 6.0661 6.1069 6.1069 6.6363 6.6363 6.7395 6.7395 6.9522 6.9522 7.1800 7.1800 7.1926 7.1926 7.3166 7.3166 7.6891 7.6891 8.5714 8.5714 8.5715 8.5715 8.7705 8.7705 8.9063 8.9063 8.9464 8.9464 8.9585 8.9585 9.0368 9.0368 9.0773 9.0773 9.1495 9.1495 9.2443 9.2443 9.4038 9.4038 10.8650 10.8650 10.9006 10.9006 11.1040 11.1040 11.1783 11.1783 11.5969 11.5969 11.6365 11.6365 11.7223 11.7223 11.9837 11.9837 12.3414 12.3414 12.3580 12.3580 12.4136 12.4136 13.0251 13.0251 13.1090 13.1090 13.1312 13.1312 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 0.8249 ( 13395 PWs) bands (ev): -50.8250 -50.8250 -50.7606 -50.7606 -50.7346 -50.7346 -50.7345 -50.7345 -50.7027 -50.7027 -50.7027 -50.7027 -26.7293 -26.7293 -26.7046 -26.7046 -26.6774 -26.6774 -26.6530 -26.6530 -26.6090 -26.6090 -26.4684 -26.4684 -24.4923 -24.4923 -24.4482 -24.4482 -24.3401 -24.3401 -24.2504 -24.2504 -24.2390 -24.2390 -24.1633 -24.1633 -24.0582 -24.0582 -23.9066 -23.9066 -23.8866 -23.8866 -23.8409 -23.8409 -23.8257 -23.8257 -23.7842 -23.7842 -17.1726 -17.1726 -17.1726 -17.1726 -3.9482 -3.9482 -3.7798 -3.7798 -3.7272 -3.7272 -3.6409 -3.6409 -3.2487 -3.2487 -3.2452 -3.2452 -1.8300 -1.8300 -1.7741 -1.7741 -1.1145 -1.1145 -1.0549 -1.0549 -1.0046 -1.0046 -0.9065 -0.9065 4.5076 4.5076 4.5435 4.5435 4.6867 4.6867 4.7165 4.7165 4.8516 4.8516 5.2640 5.2640 5.6150 5.6150 5.6876 5.6876 5.7671 5.7671 5.8249 5.8249 6.1452 6.1452 6.2421 6.2421 6.4402 6.4402 6.8502 6.8502 6.9612 6.9612 7.0199 7.0199 7.1379 7.1379 7.4562 7.4562 7.5723 7.5723 7.8923 7.8923 8.2043 8.2043 8.2234 8.2234 8.3411 8.3411 8.3657 8.3657 8.3934 8.3934 8.4185 8.4185 8.5675 8.5675 8.6425 8.6425 8.7056 8.7056 8.7404 8.7404 9.8855 9.8855 11.2064 11.2064 11.2274 11.2274 11.2723 11.2723 11.3410 11.3410 11.3599 11.3599 11.6169 11.6169 12.0112 12.0112 12.0882 12.0882 12.0982 12.0982 12.3031 12.3031 12.3699 12.3699 12.4174 12.4174 12.4817 12.4817 12.8265 12.8278 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 10.2326 ev ! total energy = -1081.17255581 Ry Harris-Foulkes estimate = -1081.17255581 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -918.45180989 Ry hartree contribution = 507.65194198 Ry xc contribution = -195.29569981 Ry ewald contribution = -475.07698808 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file RbxMoSex3.save init_run : 3.94s CPU 4.08s WALL ( 1 calls) electrons : 135.95s CPU 136.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.39s CPU 3.42s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 118.48s CPU 119.25s WALL ( 11 calls) sum_band : 15.51s CPU 15.66s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.14s WALL ( 12 calls) newd : 1.65s CPU 1.72s WALL ( 12 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 207 calls) cegterg : 116.64s CPU 117.35s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.10s WALL ( 99 calls) addusdens : 0.96s CPU 0.97s WALL ( 11 calls) Called by *egterg: h_psi : 72.27s CPU 72.95s WALL ( 466 calls) s_psi : 4.97s CPU 4.92s WALL ( 466 calls) g_psi : 0.04s CPU 0.07s WALL ( 358 calls) cdiaghg : 31.89s CPU 31.97s WALL ( 457 calls) cegterg:over : 4.38s CPU 4.34s WALL ( 358 calls) cegterg:upda : 2.78s CPU 2.77s WALL ( 358 calls) cegterg:last : 1.10s CPU 1.08s WALL ( 99 calls) cdiaghg:chol : 1.19s CPU 1.24s WALL ( 457 calls) cdiaghg:inve : 1.09s CPU 1.07s WALL ( 457 calls) cdiaghg:para : 2.22s CPU 2.26s WALL ( 914 calls) Called by h_psi: h_psi:vloc : 63.66s CPU 64.40s WALL ( 466 calls) h_psi:vnl : 8.51s CPU 8.45s WALL ( 466 calls) add_vuspsi : 4.25s CPU 4.26s WALL ( 466 calls) General routines calbec : 5.76s CPU 5.70s WALL ( 565 calls) fft : 0.44s CPU 0.42s WALL ( 356 calls) ffts : 0.08s CPU 0.07s WALL ( 92 calls) fftw : 72.98s CPU 73.58s WALL ( 216536 calls) interpolate : 0.20s CPU 0.18s WALL ( 92 calls) Parallel routines fft_scatter : 51.24s CPU 51.62s WALL ( 216984 calls) PWSCF : 2m27.79s CPU 2m30.53s WALL This run was terminated on: 7:49:13 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=