Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:46:26 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 84 54 15 2610 1362 201 Max 85 55 17 2613 1381 203 Sum 6067 3949 1099 188021 98965 14485 bravais-lattice index = 14 lattice parameter (alat) = 16.9299 a.u. unit-cell volume = 2069.2500 (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)= 16.929866 celldm(2)= 1.000000 celldm(3)= 0.492404 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 0.492404 ) 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 2.030852 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 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 S 6.00 32.06500 S( 1.00) Mo 14.00 95.94000 Mo( 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 ) ( -0.2462021 ) 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 ) ( -0.2462021 ) 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 ) ( -0.2462021 ) 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 ) ( 0.2462021 ) 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 ) ( 0.2462021 ) 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 ) ( 0.2462021 ) 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 0.4061704), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8123408), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4061704), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8123408), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4061704), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8123408), 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: 188021 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 98965 G-vectors FFT dimensions: ( 80, 80, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 360, 166) NL pseudopotentials 1.31 Mb ( 180, 476) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2612) G-vector shells 0.01 Mb ( 1265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 360, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.41 Mb ( 476, 2, 166) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 137.94873, renormalised to 138.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 79.7 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 17.7 secs total energy = -1080.43923564 Ry Harris-Foulkes estimate = -1082.74402710 Ry estimated scf accuracy < 2.79708528 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 5.8 total cpu time spent up to now is 35.4 secs total energy = -1074.00269418 Ry Harris-Foulkes estimate = -1087.15074840 Ry estimated scf accuracy < 61.93630692 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 4.9 total cpu time spent up to now is 52.6 secs total energy = -1082.18970920 Ry Harris-Foulkes estimate = -1082.33556311 Ry estimated scf accuracy < 0.73194966 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-04, avg # of iterations = 1.8 total cpu time spent up to now is 63.2 secs total energy = -1082.21375612 Ry Harris-Foulkes estimate = -1082.23901292 Ry estimated scf accuracy < 0.16210034 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 3.2 total cpu time spent up to now is 72.9 secs total energy = -1082.20647256 Ry Harris-Foulkes estimate = -1082.22073175 Ry estimated scf accuracy < 0.05680918 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 6.1 total cpu time spent up to now is 85.7 secs total energy = -1082.21464714 Ry Harris-Foulkes estimate = -1082.21462719 Ry estimated scf accuracy < 0.00037374 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-07, avg # of iterations = 5.6 total cpu time spent up to now is 100.3 secs total energy = -1082.21479682 Ry Harris-Foulkes estimate = -1082.21487339 Ry estimated scf accuracy < 0.00015306 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 2.1 total cpu time spent up to now is 110.1 secs total energy = -1082.21482788 Ry Harris-Foulkes estimate = -1082.21483225 Ry estimated scf accuracy < 0.00001099 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-09, avg # of iterations = 2.3 total cpu time spent up to now is 120.2 secs total energy = -1082.21483062 Ry Harris-Foulkes estimate = -1082.21483096 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-10, avg # of iterations = 3.1 total cpu time spent up to now is 130.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12349 PWs) bands (ev): -50.7383 -50.7383 -50.5324 -50.5324 -50.5324 -50.5324 -50.4468 -50.4468 -50.3878 -50.3878 -50.3878 -50.3878 -26.6199 -26.6199 -26.6010 -26.6010 -26.5947 -26.5947 -26.4276 -26.4276 -26.3994 -26.3994 -25.9880 -25.9880 -24.4670 -24.4670 -24.2491 -24.2491 -24.2308 -24.2308 -24.1124 -24.1124 -24.0989 -24.0989 -24.0476 -24.0476 -23.8780 -23.8780 -23.8430 -23.8430 -23.5136 -23.5136 -23.4783 -23.4783 -23.4729 -23.4729 -23.3138 -23.3138 -16.7633 -16.7633 -16.7617 -16.7617 -3.5727 -3.5727 -2.9966 -2.9966 -2.9594 -2.9594 -2.8493 -2.8493 -2.8070 -2.8070 -2.8033 -2.8033 -1.4312 -1.4312 -1.3902 -1.3902 -0.5849 -0.5849 -0.5635 -0.5635 -0.5618 -0.5618 -0.5557 -0.5557 4.5239 4.5239 4.8216 4.8216 4.8399 4.8399 4.8881 4.8881 5.0576 5.0576 5.6059 5.6059 5.6277 5.6277 5.8200 5.8200 5.9220 5.9220 5.9235 5.9235 5.9315 5.9315 5.9453 5.9453 6.4511 6.4511 6.4639 6.4639 6.4817 6.4817 6.8816 6.8816 7.1873 7.1873 7.2188 7.2188 7.6111 7.6111 7.8282 7.8282 8.3695 8.3695 8.4155 8.4155 8.7606 8.7606 8.8030 8.8030 9.2310 9.2310 9.2676 9.2676 9.2791 9.2791 9.3238 9.3238 9.3609 9.3609 9.4311 9.4311 9.6423 9.6423 11.1926 11.1926 11.2045 11.2045 11.7082 11.7082 11.7853 11.7854 11.8582 11.8582 11.9590 11.9590 12.6302 12.6302 12.8028 12.8028 13.0293 13.0293 13.3243 13.3243 13.3513 13.3513 13.3738 13.3738 13.4199 13.4199 13.4550 13.4552 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 0.4062 ( 12331 PWs) bands (ev): -50.7109 -50.7109 -50.5186 -50.5186 -50.5186 -50.5186 -50.4754 -50.4754 -50.4015 -50.4015 -50.4014 -50.4014 -26.6027 -26.6027 -26.5889 -26.5889 -26.5561 -26.5561 -26.4483 -26.4483 -26.4370 -26.4370 -26.0482 -26.0482 -24.4457 -24.4457 -24.2517 -24.2517 -24.2514 -24.2514 -24.1691 -24.1691 -24.0205 -24.0205 -23.9815 -23.9815 -23.8679 -23.8679 -23.8019 -23.8019 -23.5394 -23.5394 -23.4886 -23.4886 -23.4345 -23.4345 -23.3971 -23.3971 -16.7601 -16.7601 -16.7588 -16.7588 -3.4520 -3.4520 -2.9115 -2.9115 -2.9036 -2.9036 -2.8808 -2.8808 -2.7683 -2.7683 -2.7646 -2.7646 -1.4527 -1.4527 -1.4193 -1.4193 -0.6065 -0.6065 -0.6016 -0.6016 -0.5937 -0.5937 -0.5725 -0.5725 4.7988 4.7988 4.9233 4.9233 4.9341 4.9341 4.9923 4.9923 5.0109 5.0109 5.1818 5.1818 5.3858 5.3858 5.5128 5.5128 5.6506 5.6506 5.6624 5.6624 5.9755 5.9755 6.3798 6.3798 6.4027 6.4027 6.5922 6.5922 6.6273 6.6273 6.8457 6.8457 7.2360 7.2360 7.2597 7.2597 7.3609 7.3609 7.6628 7.6628 8.6433 8.6433 8.6805 8.6805 8.7055 8.7055 8.8429 8.8429 8.9754 8.9754 9.0475 9.0475 9.1030 9.1030 9.1237 9.1237 9.2058 9.2058 9.3166 9.3166 9.5839 9.5839 11.2498 11.2498 11.2562 11.2562 11.5262 11.5262 11.6410 11.6410 11.9432 11.9432 11.9806 11.9806 12.1602 12.1602 12.7321 12.7321 12.7630 12.7630 13.0437 13.0439 13.0720 13.0720 13.3254 13.3254 13.4230 13.4230 13.6301 13.6301 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 0.8123 ( 12318 PWs) bands (ev): -50.6391 -50.6391 -50.5492 -50.5492 -50.4824 -50.4824 -50.4824 -50.4824 -50.4377 -50.4377 -50.4377 -50.4377 -26.5834 -26.5834 -26.5554 -26.5554 -26.5185 -26.5185 -26.5002 -26.5002 -26.3992 -26.3992 -26.2055 -26.2055 -24.4038 -24.4038 -24.3564 -24.3564 -24.1968 -24.1968 -24.0729 -24.0729 -24.0444 -24.0444 -23.9382 -23.9382 -23.8177 -23.8177 -23.6472 -23.6472 -23.6099 -23.6099 -23.5226 -23.5226 -23.5064 -23.5064 -23.4433 -23.4433 -16.7548 -16.7548 -16.7543 -16.7543 -3.2145 -3.2145 -3.0283 -3.0283 -2.7544 -2.7544 -2.7389 -2.7389 -2.7073 -2.7073 -2.7016 -2.7016 -1.4868 -1.4868 -1.4738 -1.4738 -0.6681 -0.6681 -0.6649 -0.6649 -0.6135 -0.6135 -0.6065 -0.6065 4.5190 4.5190 4.5195 4.5195 4.8061 4.8061 4.8101 4.8101 4.9681 4.9681 5.2726 5.2726 5.4330 5.4330 5.7394 5.7394 5.7464 5.7464 5.7578 5.7578 6.3351 6.3351 6.3545 6.3545 6.3950 6.3950 6.7917 6.7917 6.9263 6.9263 7.0285 7.0285 7.0810 7.0810 7.3756 7.3756 7.3932 7.3932 7.8345 7.8345 8.2181 8.2181 8.3879 8.3879 8.3980 8.3980 8.4947 8.4947 8.5982 8.5982 8.6377 8.6377 8.6381 8.6381 8.6937 8.6937 8.7506 8.7506 8.8497 8.8497 10.0374 10.0374 11.5851 11.5851 11.6360 11.6360 11.7174 11.7174 11.7500 11.7500 11.8380 11.8380 11.8390 11.8390 12.3634 12.3634 12.5865 12.5865 12.5895 12.5895 12.6917 12.6917 12.8510 12.8510 12.8602 12.8602 12.8803 12.8803 13.2861 13.2892 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 ( 12363 PWs) bands (ev): -50.7383 -50.7383 -50.5325 -50.5325 -50.5325 -50.5325 -50.4470 -50.4470 -50.3877 -50.3877 -50.3876 -50.3876 -26.6200 -26.6200 -26.6010 -26.6010 -26.5947 -26.5947 -26.4277 -26.4277 -26.3995 -26.3995 -25.9880 -25.9880 -24.4670 -24.4670 -24.2490 -24.2490 -24.2308 -24.2308 -24.1125 -24.1125 -24.0988 -24.0988 -24.0476 -24.0476 -23.8780 -23.8780 -23.8431 -23.8431 -23.5136 -23.5136 -23.4783 -23.4783 -23.4730 -23.4730 -23.3138 -23.3138 -16.7630 -16.7630 -16.7621 -16.7621 -3.5674 -3.5674 -3.0747 -3.0747 -3.0569 -3.0569 -2.8802 -2.8802 -2.7051 -2.7051 -2.6528 -2.6528 -1.4413 -1.4413 -1.4127 -1.4127 -0.6082 -0.6082 -0.5944 -0.5944 -0.5568 -0.5568 -0.5417 -0.5417 4.6275 4.6275 4.8362 4.8362 4.8843 4.8843 4.8944 4.8944 5.0481 5.0481 5.3884 5.3884 5.5408 5.5408 5.8558 5.8558 5.8825 5.8825 5.8979 5.8979 5.9759 5.9759 6.0159 6.0159 6.4764 6.4764 6.5041 6.5041 6.7142 6.7142 6.8105 6.8105 7.0871 7.0871 7.1210 7.1210 7.6006 7.6006 7.8520 7.8520 8.4697 8.4697 8.4727 8.4727 8.7943 8.7943 8.8581 8.8581 8.9556 8.9556 9.1483 9.1483 9.2781 9.2781 9.3299 9.3299 9.3617 9.3617 9.5197 9.5197 9.6846 9.6846 11.1922 11.1922 11.2822 11.2822 11.6515 11.6515 11.7079 11.7079 11.7776 11.7776 11.8766 11.8766 12.8077 12.8077 12.8172 12.8172 13.1200 13.1200 13.1451 13.1451 13.1853 13.1853 13.3326 13.3326 13.4269 13.4269 13.7613 13.7613 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 0.4062 ( 12365 PWs) bands (ev): -50.7111 -50.7111 -50.5188 -50.5188 -50.5187 -50.5187 -50.4755 -50.4755 -50.4016 -50.4016 -50.4015 -50.4015 -26.6028 -26.6028 -26.5890 -26.5890 -26.5561 -26.5561 -26.4483 -26.4483 -26.4370 -26.4370 -26.0482 -26.0482 -24.4457 -24.4457 -24.2517 -24.2517 -24.2514 -24.2514 -24.1691 -24.1691 -24.0206 -24.0206 -23.9816 -23.9816 -23.8680 -23.8680 -23.8020 -23.8020 -23.5394 -23.5394 -23.4886 -23.4886 -23.4346 -23.4346 -23.3971 -23.3971 -16.7598 -16.7598 -16.7591 -16.7591 -3.4389 -3.4389 -2.9996 -2.9996 -2.9782 -2.9782 -2.8886 -2.8886 -2.6924 -2.6924 -2.6549 -2.6549 -1.4583 -1.4583 -1.4327 -1.4327 -0.6331 -0.6331 -0.6091 -0.6091 -0.5870 -0.5870 -0.5605 -0.5605 4.8215 4.8215 4.9194 4.9194 4.9619 4.9619 5.0164 5.0164 5.0557 5.0557 5.1861 5.1861 5.4092 5.4092 5.5471 5.5471 5.5753 5.5753 5.6268 5.6268 5.9641 5.9641 6.1031 6.1031 6.3432 6.3432 6.6946 6.6946 6.8353 6.8353 6.9298 6.9298 7.1530 7.1530 7.1867 7.1867 7.3801 7.3801 7.6882 7.6882 8.6506 8.6506 8.7151 8.7151 8.7509 8.7509 8.8951 8.8951 8.9562 8.9562 9.0209 9.0209 9.0609 9.0609 9.0907 9.0907 9.2027 9.2027 9.3116 9.3116 9.4946 9.4946 11.2756 11.2756 11.3609 11.3609 11.4724 11.4724 11.6341 11.6341 11.8856 11.8856 11.9299 11.9299 12.0974 12.0974 12.7146 12.7146 12.7490 12.7490 13.0053 13.0053 13.0649 13.0649 13.4606 13.4606 13.5017 13.5018 13.5408 13.5408 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 0.8123 ( 12342 PWs) bands (ev): -50.6393 -50.6393 -50.5493 -50.5493 -50.4825 -50.4825 -50.4824 -50.4824 -50.4377 -50.4377 -50.4377 -50.4377 -26.5834 -26.5834 -26.5554 -26.5554 -26.5185 -26.5185 -26.5002 -26.5002 -26.3992 -26.3992 -26.2056 -26.2056 -24.4038 -24.4038 -24.3564 -24.3564 -24.1968 -24.1968 -24.0729 -24.0729 -24.0444 -24.0444 -23.9382 -23.9382 -23.8177 -23.8177 -23.6472 -23.6472 -23.6099 -23.6099 -23.5226 -23.5226 -23.5065 -23.5065 -23.4434 -23.4434 -16.7547 -16.7547 -16.7544 -16.7544 -3.1867 -3.1867 -3.0127 -3.0127 -2.8230 -2.8230 -2.7664 -2.7664 -2.7146 -2.7146 -2.6591 -2.6591 -1.4827 -1.4827 -1.4706 -1.4706 -0.6741 -0.6741 -0.6590 -0.6590 -0.6067 -0.6067 -0.5923 -0.5923 4.5081 4.5081 4.5767 4.5767 4.7175 4.7175 4.8419 4.8419 4.9851 4.9851 5.3695 5.3695 5.5079 5.5079 5.5642 5.5642 5.7332 5.7332 5.7724 5.7724 6.1505 6.1505 6.2865 6.2865 6.4472 6.4472 6.7774 6.7774 6.9391 6.9391 7.1260 7.1260 7.3019 7.3019 7.3232 7.3232 7.3677 7.3677 7.8501 7.8501 8.2295 8.2295 8.3498 8.3498 8.3700 8.3700 8.4078 8.4078 8.4598 8.4598 8.5611 8.5611 8.6798 8.6798 8.7355 8.7355 8.8162 8.8162 8.8494 8.8494 10.0627 10.0627 11.6229 11.6229 11.6678 11.6678 11.7494 11.7494 11.8065 11.8065 11.8364 11.8364 11.9639 11.9639 12.4882 12.4882 12.5648 12.5648 12.6661 12.6661 12.7170 12.7170 12.7815 12.7815 12.8804 12.8804 13.0488 13.0488 13.2960 13.2960 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 ( 12351 PWs) bands (ev): -50.7383 -50.7383 -50.5324 -50.5324 -50.5324 -50.5324 -50.4470 -50.4470 -50.3877 -50.3877 -50.3877 -50.3877 -26.6200 -26.6200 -26.6010 -26.6010 -26.5947 -26.5947 -26.4276 -26.4276 -26.3994 -26.3994 -25.9880 -25.9880 -24.4670 -24.4670 -24.2490 -24.2490 -24.2308 -24.2308 -24.1124 -24.1124 -24.0988 -24.0988 -24.0476 -24.0476 -23.8780 -23.8780 -23.8431 -23.8431 -23.5136 -23.5136 -23.4783 -23.4783 -23.4730 -23.4730 -23.3138 -23.3138 -16.7625 -16.7625 -16.7625 -16.7625 -3.5675 -3.5675 -3.0863 -3.0863 -3.0774 -3.0774 -2.9196 -2.9196 -2.6453 -2.6453 -2.6155 -2.6155 -1.4466 -1.4466 -1.4223 -1.4223 -0.6223 -0.6223 -0.5802 -0.5802 -0.5662 -0.5662 -0.5512 -0.5512 4.7728 4.7728 4.7765 4.7765 4.8065 4.8065 4.8973 4.8973 5.1171 5.1171 5.3904 5.3904 5.4179 5.4179 5.8455 5.8455 5.8566 5.8566 5.9487 5.9487 6.0125 6.0125 6.0342 6.0342 6.4749 6.4749 6.6410 6.6410 6.6429 6.6429 6.7670 6.7670 7.0536 7.0536 7.0857 7.0857 7.5937 7.5937 7.8699 7.8699 8.4946 8.4946 8.5269 8.5269 8.8246 8.8246 8.8661 8.8661 8.9115 8.9115 8.9551 8.9551 9.2780 9.2780 9.3621 9.3621 9.4330 9.4330 9.5455 9.5455 9.6841 9.6841 11.2193 11.2193 11.2276 11.2276 11.6021 11.6021 11.6846 11.6846 11.8404 11.8404 11.9549 11.9549 12.7790 12.7790 13.0752 13.0752 13.0830 13.0830 13.1136 13.1136 13.1263 13.1263 13.1699 13.1699 13.1976 13.1976 13.4281 13.4281 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 0.4062 ( 12348 PWs) bands (ev): -50.7111 -50.7111 -50.5186 -50.5186 -50.5186 -50.5186 -50.4755 -50.4755 -50.4015 -50.4015 -50.4015 -50.4015 -26.6027 -26.6027 -26.5889 -26.5889 -26.5561 -26.5561 -26.4483 -26.4483 -26.4370 -26.4370 -26.0482 -26.0482 -24.4457 -24.4457 -24.2517 -24.2517 -24.2513 -24.2513 -24.1691 -24.1691 -24.0205 -24.0205 -23.9816 -23.9816 -23.8680 -23.8680 -23.8020 -23.8020 -23.5395 -23.5395 -23.4886 -23.4886 -23.4346 -23.4346 -23.3971 -23.3971 -16.7595 -16.7595 -16.7595 -16.7594 -3.4345 -3.4345 -3.0004 -3.0004 -2.9941 -2.9941 -2.9349 -2.9349 -2.6487 -2.6487 -2.6265 -2.6265 -1.4586 -1.4586 -1.4407 -1.4407 -0.6403 -0.6403 -0.6007 -0.6007 -0.5923 -0.5923 -0.5650 -0.5650 4.9165 4.9165 4.9189 4.9189 4.9266 4.9266 5.0372 5.0372 5.0434 5.0434 5.1169 5.1169 5.4285 5.4285 5.5517 5.5517 5.5674 5.5674 5.6566 5.6566 6.0793 6.0793 6.0797 6.0797 6.1100 6.1100 6.8277 6.8277 6.8521 6.8521 6.8982 6.8982 7.1377 7.1377 7.1621 7.1621 7.3860 7.3860 7.6995 7.6995 8.6648 8.6648 8.7263 8.7263 8.7371 8.7371 8.9145 8.9145 8.9343 8.9343 8.9917 8.9917 9.0917 9.0917 9.0988 9.0988 9.2136 9.2136 9.3183 9.3183 9.4164 9.4164 11.3077 11.3077 11.3274 11.3274 11.5580 11.5580 11.6486 11.6486 11.8819 11.8819 11.9191 11.9191 12.0517 12.0517 12.6966 12.6966 12.8423 12.8423 12.8777 12.8777 13.0184 13.0184 13.5577 13.5577 13.5722 13.5724 13.5937 13.5937 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 0.8123 ( 12363 PWs) bands (ev): -50.6394 -50.6394 -50.5495 -50.5495 -50.4825 -50.4825 -50.4825 -50.4825 -50.4377 -50.4377 -50.4377 -50.4377 -26.5834 -26.5834 -26.5554 -26.5554 -26.5185 -26.5185 -26.5002 -26.5002 -26.3992 -26.3992 -26.2056 -26.2056 -24.4038 -24.4038 -24.3564 -24.3564 -24.1968 -24.1968 -24.0730 -24.0729 -24.0444 -24.0444 -23.9382 -23.9382 -23.8177 -23.8177 -23.6472 -23.6472 -23.6099 -23.6099 -23.5226 -23.5226 -23.5065 -23.5065 -23.4434 -23.4434 -16.7545 -16.7545 -16.7545 -16.7545 -3.1710 -3.1710 -2.9960 -2.9960 -2.8341 -2.8341 -2.8324 -2.8324 -2.6712 -2.6712 -2.6660 -2.6660 -1.4777 -1.4777 -1.4728 -1.4728 -0.6797 -0.6797 -0.6497 -0.6497 -0.6113 -0.6113 -0.5812 -0.5812 4.5460 4.5460 4.5562 4.5562 4.7760 4.7760 4.7909 4.7909 4.9634 4.9634 5.3615 5.3615 5.4496 5.4496 5.7075 5.7075 5.7169 5.7169 5.7251 5.7251 6.1518 6.1518 6.1751 6.1751 6.4634 6.4634 6.7901 6.7901 6.9623 6.9623 7.2314 7.2314 7.2544 7.2544 7.3292 7.3292 7.3574 7.3574 7.8554 7.8554 8.2453 8.2453 8.3144 8.3144 8.3434 8.3434 8.4129 8.4129 8.4130 8.4130 8.4605 8.4605 8.6982 8.6982 8.7672 8.7672 8.8420 8.8420 8.8801 8.8801 10.0748 10.0748 11.6622 11.6622 11.7029 11.7029 11.7461 11.7461 11.8094 11.8094 11.8389 11.8389 12.0334 12.0334 12.5274 12.5274 12.5330 12.5330 12.6443 12.6443 12.7122 12.7122 12.8722 12.8722 12.8894 12.8894 13.1403 13.1404 13.2958 13.2958 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 10.7626 ev ! total energy = -1082.21483082 Ry Harris-Foulkes estimate = -1082.21483081 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -931.04245813 Ry hartree contribution = 515.55396708 Ry xc contribution = -187.09958634 Ry ewald contribution = -479.62675344 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbxMoSx3.save init_run : 4.10s CPU 4.26s WALL ( 1 calls) electrons : 121.39s CPU 122.37s WALL ( 1 calls) Called by init_run: wfcinit : 3.42s CPU 3.48s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 105.02s CPU 105.80s WALL ( 10 calls) sum_band : 14.02s CPU 14.14s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.29s CPU 2.32s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 189 calls) cegterg : 102.66s CPU 103.41s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.59s WALL ( 90 calls) addusdens : 1.10s CPU 1.12s WALL ( 10 calls) Called by *egterg: h_psi : 62.84s CPU 63.50s WALL ( 432 calls) s_psi : 6.55s CPU 6.51s WALL ( 432 calls) g_psi : 0.03s CPU 0.06s WALL ( 333 calls) cdiaghg : 27.25s CPU 27.37s WALL ( 423 calls) cegterg:over : 3.88s CPU 3.88s WALL ( 333 calls) cegterg:upda : 2.37s CPU 2.38s WALL ( 333 calls) cegterg:last : 0.91s CPU 0.91s WALL ( 90 calls) cdiaghg:chol : 1.11s CPU 1.15s WALL ( 423 calls) cdiaghg:inve : 1.00s CPU 0.95s WALL ( 423 calls) cdiaghg:para : 1.90s CPU 1.97s WALL ( 846 calls) Called by h_psi: h_psi:vloc : 52.47s CPU 53.05s WALL ( 432 calls) h_psi:vnl : 10.32s CPU 10.37s WALL ( 432 calls) add_vuspsi : 5.46s CPU 5.48s WALL ( 432 calls) General routines calbec : 6.58s CPU 6.58s WALL ( 522 calls) fft : 0.28s CPU 0.28s WALL ( 325 calls) ffts : 0.06s CPU 0.05s WALL ( 84 calls) fftw : 59.71s CPU 60.24s WALL ( 198448 calls) interpolate : 0.12s CPU 0.13s WALL ( 84 calls) Parallel routines fft_scatter : 40.02s CPU 40.11s WALL ( 198857 calls) PWSCF : 2m12.79s CPU 2m15.80s WALL This run was terminated on: 7:48:42 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=