Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:43 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 153 100 27 4861 2548 373 Max 155 101 28 4863 2567 376 Sum 5551 3619 1003 175025 91977 13515 bravais-lattice index = 14 lattice parameter (alat) = 16.1761 a.u. unit-cell volume = 1927.0243 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 142.00 number of Kohn-Sham states= 170 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)= 16.176054 celldm(2)= 1.000000 celldm(3)= 0.525701 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 0.525701 ) 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 1.902222 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) Ag 11.00 107.86820 Ag( 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 ) ( 0.2628505 ) 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 ) ( 0.2628505 ) 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 ) ( 0.2628505 ) 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 ) ( 0.2628505 ) 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 ) ( 0.2628505 ) 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 ) ( 0.2628505 ) 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 0.3804444), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7608889), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3804444), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7608889), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3804444), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7608889), 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: 175025 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 91977 G-vectors FFT dimensions: ( 75, 75, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.67 Mb ( 644, 170) NL pseudopotentials 1.75 Mb ( 322, 356) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 4862) G-vector shells 0.02 Mb ( 2089) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.68 Mb ( 644, 680) Each subspace H/S matrix 0.44 Mb ( 170, 170) Each matrix 1.85 Mb ( 356, 2, 170) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 141.99337, renormalised to 142.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 76.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 17.4 secs total energy = -1126.36876944 Ry Harris-Foulkes estimate = -1131.98694917 Ry estimated scf accuracy < 6.53322838 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 4.7 total cpu time spent up to now is 33.4 secs total energy = -1114.40356589 Ry Harris-Foulkes estimate = -1149.37030920 Ry estimated scf accuracy < 171.04087524 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 4.7 total cpu time spent up to now is 52.0 secs total energy = -1131.05647510 Ry Harris-Foulkes estimate = -1131.21423872 Ry estimated scf accuracy < 0.52360580 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 2.1 total cpu time spent up to now is 61.0 secs total energy = -1131.09235747 Ry Harris-Foulkes estimate = -1131.11542373 Ry estimated scf accuracy < 0.13803171 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-05, avg # of iterations = 3.1 total cpu time spent up to now is 70.1 secs total energy = -1131.09106258 Ry Harris-Foulkes estimate = -1131.10015829 Ry estimated scf accuracy < 0.04327695 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 6.6 total cpu time spent up to now is 82.2 secs total energy = -1131.09565942 Ry Harris-Foulkes estimate = -1131.09587985 Ry estimated scf accuracy < 0.00139571 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-07, avg # of iterations = 5.7 total cpu time spent up to now is 95.6 secs total energy = -1131.09593057 Ry Harris-Foulkes estimate = -1131.09593449 Ry estimated scf accuracy < 0.00005420 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 2.6 total cpu time spent up to now is 106.0 secs total energy = -1131.09593402 Ry Harris-Foulkes estimate = -1131.09594261 Ry estimated scf accuracy < 0.00002627 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 115.2 secs total energy = -1131.09593811 Ry Harris-Foulkes estimate = -1131.09593819 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 3.8 total cpu time spent up to now is 127.8 secs total energy = -1131.09593830 Ry Harris-Foulkes estimate = -1131.09593832 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-11, avg # of iterations = 2.0 total cpu time spent up to now is 137.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11515 PWs) bands (ev): -49.3105 -49.3105 -49.0578 -49.0578 -49.0578 -49.0578 -49.0286 -49.0286 -48.9178 -48.9178 -48.9178 -48.9178 -25.2070 -25.2070 -25.2038 -25.2038 -25.1974 -25.1974 -25.0631 -25.0631 -25.0236 -25.0236 -24.5442 -24.5442 -23.0943 -23.0943 -22.9207 -22.9207 -22.8507 -22.8507 -22.7492 -22.7492 -22.7238 -22.7238 -22.5900 -22.5900 -22.4558 -22.4558 -22.4258 -22.4258 -22.0413 -22.0413 -22.0251 -22.0251 -21.9822 -21.9822 -21.9007 -21.9007 -2.7825 -2.7825 -1.8972 -1.8972 -1.8697 -1.8697 -1.8512 -1.8512 -1.7365 -1.7365 -1.7069 -1.7069 5.4059 5.4059 5.8043 5.8043 5.8900 5.8900 6.0061 6.0061 6.0084 6.0084 6.8929 6.8929 6.9040 6.9040 6.9431 6.9431 6.9622 6.9622 7.0857 7.0857 7.1045 7.1045 7.1054 7.1054 7.1700 7.1700 7.2739 7.2739 7.4209 7.4209 7.5859 7.5859 7.6907 7.6907 7.8089 7.8089 8.0121 8.0121 8.0579 8.0579 8.0984 8.0984 8.1025 8.1025 8.1917 8.1917 8.4500 8.4500 8.6416 8.6416 8.7016 8.7016 8.7745 8.7745 8.8093 8.8093 8.9107 8.9107 9.0110 9.0110 9.5776 9.5776 10.2990 10.2990 10.4001 10.4001 10.4676 10.4676 10.4871 10.4871 10.5616 10.5616 10.5717 10.5717 10.6037 10.6037 10.6135 10.6135 10.6488 10.6488 10.7590 10.7590 11.9392 11.9392 12.2750 12.2750 12.6202 12.6202 12.6678 12.6678 12.6941 12.6941 12.7563 12.7563 13.1178 13.1178 13.2086 13.2086 14.5083 14.5083 14.5935 14.5935 14.9560 14.9560 14.9572 14.9572 15.2298 15.2298 15.2325 15.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3804 ( 11497 PWs) bands (ev): -49.2841 -49.2841 -49.0561 -49.0561 -49.0445 -49.0445 -49.0444 -49.0444 -48.9311 -48.9311 -48.9311 -48.9311 -25.2092 -25.2092 -25.1996 -25.1996 -25.1306 -25.1306 -25.0805 -25.0805 -25.0572 -25.0572 -24.6059 -24.6059 -23.0838 -23.0838 -22.8931 -22.8931 -22.8798 -22.8798 -22.7885 -22.7885 -22.6484 -22.6484 -22.5300 -22.5300 -22.4573 -22.4573 -22.3943 -22.3943 -22.0597 -22.0597 -22.0344 -22.0344 -21.9841 -21.9841 -21.9575 -21.9575 -2.6372 -2.6372 -1.9086 -1.9086 -1.8265 -1.8265 -1.8045 -1.8045 -1.7085 -1.7085 -1.6855 -1.6855 5.6997 5.6997 5.9232 5.9232 6.0130 6.0130 6.0431 6.0431 6.0615 6.0615 6.1652 6.1652 6.4891 6.4891 6.7623 6.7623 6.8533 6.8533 6.8583 6.8583 6.9666 6.9666 7.1540 7.1540 7.3130 7.3130 7.3738 7.3738 7.3954 7.3954 7.6475 7.6475 7.6563 7.6563 7.8894 7.8894 7.8968 7.8968 7.9858 7.9858 8.0040 8.0040 8.1168 8.1168 8.1625 8.1625 8.2048 8.2048 8.7947 8.7947 8.8208 8.8208 8.8247 8.8247 8.8558 8.8558 8.8651 8.8651 9.0737 9.0737 9.7890 9.7890 10.1345 10.1345 10.1556 10.1556 10.3782 10.3782 10.4185 10.4185 10.4530 10.4530 10.5622 10.5622 10.5657 10.5657 10.6723 10.6723 10.7864 10.7864 10.8020 10.8020 12.2893 12.2893 12.4777 12.4777 12.7004 12.7004 12.7447 12.7447 12.8185 12.8185 12.9374 12.9374 13.0935 13.0935 13.1352 13.1352 13.3763 13.3763 14.4615 14.4615 14.4904 14.4904 14.8223 14.8223 14.8756 14.8756 14.9550 14.9550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7609 ( 11521 PWs) bands (ev): -49.2145 -49.2145 -49.1278 -49.1278 -49.0095 -49.0095 -49.0095 -49.0095 -48.9663 -48.9663 -48.9663 -48.9663 -25.1918 -25.1918 -25.1721 -25.1721 -25.1317 -25.1317 -25.1247 -25.1247 -24.9664 -24.9664 -24.7669 -24.7669 -23.0492 -23.0492 -22.9895 -22.9895 -22.8057 -22.8057 -22.6868 -22.6868 -22.6568 -22.6568 -22.5380 -22.5380 -22.3845 -22.3845 -22.2482 -22.2482 -22.1917 -22.1917 -22.1129 -22.1129 -22.0074 -22.0074 -21.9625 -21.9625 -2.3270 -2.3270 -2.0644 -2.0644 -1.6997 -1.6997 -1.6912 -1.6912 -1.6624 -1.6624 -1.6548 -1.6548 5.5271 5.5271 5.5531 5.5531 5.7553 5.7553 5.7876 5.7876 5.9679 5.9679 6.1904 6.1904 6.5801 6.5801 6.7416 6.7416 6.8558 6.8558 6.9344 6.9344 7.1924 7.1924 7.2869 7.2869 7.3387 7.3388 7.4429 7.4429 7.5798 7.5798 7.5972 7.5972 7.6026 7.6026 7.7297 7.7297 7.7867 7.7867 8.0083 8.0083 8.0691 8.0691 8.2082 8.2082 8.2278 8.2278 8.2589 8.2589 8.4410 8.4410 9.0502 9.0502 9.0502 9.0502 9.0868 9.0868 9.1367 9.1367 9.1626 9.1626 9.3313 9.3313 9.6406 9.6406 9.9201 9.9201 9.9264 9.9264 10.0445 10.0445 10.0690 10.0690 10.0731 10.0731 10.0940 10.0940 10.3061 10.3061 10.4308 10.4308 11.4526 11.4526 12.2350 12.2350 12.3287 12.3287 12.9430 12.9430 12.9981 12.9981 13.1142 13.1142 13.2106 13.2106 13.2402 13.2402 13.9906 13.9906 14.1297 14.1297 14.2480 14.2480 14.2741 14.2741 14.5120 14.5120 14.8820 14.8820 14.8929 14.8929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11534 PWs) bands (ev): -49.3105 -49.3105 -49.0580 -49.0580 -49.0579 -49.0579 -49.0285 -49.0285 -48.9180 -48.9180 -48.9178 -48.9178 -25.2070 -25.2070 -25.2039 -25.2039 -25.1974 -25.1974 -25.0631 -25.0631 -25.0236 -25.0236 -24.5442 -24.5442 -23.0942 -23.0942 -22.9207 -22.9207 -22.8507 -22.8507 -22.7493 -22.7493 -22.7238 -22.7238 -22.5900 -22.5900 -22.4558 -22.4558 -22.4258 -22.4258 -22.0413 -22.0413 -22.0252 -22.0252 -21.9822 -21.9822 -21.9007 -21.9007 -2.6717 -2.6717 -2.0931 -2.0931 -2.0165 -2.0165 -1.8605 -1.8605 -1.6666 -1.6666 -1.5492 -1.5492 5.5354 5.5354 5.8526 5.8526 5.9416 5.9416 6.0352 6.0352 6.3087 6.3087 6.5618 6.5618 6.6974 6.6974 6.8952 6.8952 6.9518 6.9518 7.0007 7.0007 7.1124 7.1124 7.2007 7.2007 7.2628 7.2628 7.4016 7.4016 7.4314 7.4314 7.5798 7.5798 7.7269 7.7269 7.7911 7.7911 7.8686 7.8686 7.9446 7.9446 8.0222 8.0222 8.0738 8.0738 8.1535 8.1535 8.3345 8.3345 8.5287 8.5287 8.5754 8.5754 8.8681 8.8681 8.9851 8.9851 9.0281 9.0281 9.1743 9.1743 9.6058 9.6058 10.0055 10.0055 10.3055 10.3055 10.4095 10.4095 10.4536 10.4536 10.4887 10.4887 10.4991 10.4991 10.5611 10.5611 10.5723 10.5723 10.7093 10.7093 10.9588 10.9588 11.9330 11.9330 12.0936 12.0936 12.6228 12.6228 12.8136 12.8136 12.9449 12.9449 13.2498 13.2498 13.4712 13.4712 13.7934 13.7934 14.4513 14.4513 14.5332 14.5332 14.5512 14.5512 14.7418 14.7418 14.9623 14.9623 15.1231 15.1231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3804 ( 11506 PWs) bands (ev): -49.2842 -49.2842 -49.0561 -49.0561 -49.0445 -49.0445 -49.0444 -49.0444 -48.9312 -48.9312 -48.9311 -48.9311 -25.2092 -25.2092 -25.1996 -25.1996 -25.1306 -25.1306 -25.0805 -25.0805 -25.0572 -25.0572 -24.6059 -24.6059 -23.0838 -23.0838 -22.8931 -22.8931 -22.8798 -22.8798 -22.7886 -22.7886 -22.6484 -22.6484 -22.5300 -22.5300 -22.4573 -22.4573 -22.3943 -22.3943 -22.0598 -22.0598 -22.0345 -22.0345 -21.9841 -21.9841 -21.9575 -21.9575 -2.5364 -2.5364 -2.0018 -2.0018 -1.9874 -1.9874 -1.8424 -1.8424 -1.6542 -1.6542 -1.5638 -1.5638 5.6869 5.6869 5.9643 5.9643 6.0731 6.0731 6.1299 6.1299 6.1980 6.1980 6.3858 6.3858 6.5404 6.5404 6.6650 6.6650 6.7155 6.7155 6.7945 6.7945 6.8346 6.8346 7.1811 7.1811 7.3133 7.3133 7.3863 7.3863 7.4323 7.4323 7.4922 7.4922 7.6716 7.6716 7.7870 7.7870 7.8708 7.8708 7.9622 7.9622 8.0124 8.0124 8.0559 8.0559 8.1952 8.1952 8.3383 8.3383 8.4991 8.4991 8.6784 8.6784 8.9023 8.9023 8.9943 8.9943 9.0564 9.0564 9.1693 9.1693 9.7790 9.7790 9.9662 9.9662 10.0982 10.0982 10.2485 10.2485 10.3115 10.3115 10.4173 10.4173 10.5157 10.5157 10.6208 10.6208 10.7023 10.7023 10.7712 10.7712 10.8388 10.8388 11.8047 11.8047 12.3725 12.3725 12.7610 12.7610 12.8129 12.8129 13.0255 13.0255 13.1116 13.1116 13.2118 13.2118 13.5751 13.5751 13.8025 13.8025 14.3976 14.3976 14.5200 14.5200 14.7371 14.7371 14.8541 14.8541 15.1625 15.1625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7609 ( 11484 PWs) bands (ev): -49.2145 -49.2145 -49.1275 -49.1275 -49.0095 -49.0095 -49.0094 -49.0094 -48.9662 -48.9662 -48.9662 -48.9662 -25.1917 -25.1917 -25.1720 -25.1720 -25.1316 -25.1316 -25.1247 -25.1247 -24.9663 -24.9663 -24.7669 -24.7669 -23.0491 -23.0491 -22.9895 -22.9895 -22.8056 -22.8056 -22.6868 -22.6868 -22.6567 -22.6567 -22.5380 -22.5380 -22.3845 -22.3845 -22.2482 -22.2482 -22.1917 -22.1917 -22.1129 -22.1129 -22.0073 -22.0073 -21.9624 -21.9624 -2.2603 -2.2603 -2.0582 -2.0582 -1.7947 -1.7947 -1.7249 -1.7249 -1.6571 -1.6571 -1.6236 -1.6236 5.5138 5.5138 5.6032 5.6032 5.6791 5.6791 5.8357 5.8357 6.1262 6.1262 6.4657 6.4657 6.5678 6.5678 6.6267 6.6267 6.8559 6.8559 6.9462 6.9462 7.0691 7.0691 7.1893 7.1893 7.3039 7.3039 7.4184 7.4184 7.5449 7.5449 7.6181 7.6181 7.7190 7.7190 7.7756 7.7756 7.8664 7.8664 7.9697 7.9697 8.0528 8.0528 8.0990 8.0990 8.2137 8.2137 8.3670 8.3670 8.5343 8.5343 8.7933 8.7933 8.9845 8.9845 9.1009 9.1009 9.1580 9.1580 9.2762 9.2762 9.3342 9.3342 9.5383 9.5383 9.7273 9.7273 9.7669 9.7669 9.8719 9.8719 10.0387 10.0387 10.0844 10.0844 10.1855 10.1855 10.2742 10.2742 10.3831 10.3831 11.5626 11.5626 12.2735 12.2735 12.7301 12.7301 12.9666 12.9666 13.1061 13.1061 13.1973 13.1973 13.2497 13.2497 13.5058 13.5058 13.7421 13.7421 13.9328 13.9328 14.0179 14.0179 14.3860 14.3860 14.4974 14.4974 14.7289 14.7289 14.8387 14.8387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11502 PWs) bands (ev): -49.3105 -49.3105 -49.0578 -49.0578 -49.0578 -49.0578 -49.0283 -49.0283 -48.9178 -48.9178 -48.9178 -48.9178 -25.2070 -25.2070 -25.2039 -25.2039 -25.1973 -25.1973 -25.0631 -25.0631 -25.0236 -25.0236 -24.5442 -24.5442 -23.0942 -23.0942 -22.9207 -22.9207 -22.8507 -22.8507 -22.7492 -22.7492 -22.7238 -22.7238 -22.5900 -22.5900 -22.4557 -22.4557 -22.4258 -22.4258 -22.0413 -22.0413 -22.0252 -22.0252 -21.9821 -21.9821 -21.9008 -21.9008 -2.5949 -2.5949 -2.1246 -2.1246 -2.1004 -2.1004 -1.9419 -1.9419 -1.5652 -1.5652 -1.5368 -1.5368 5.7367 5.7367 5.7986 5.7986 5.7992 5.7992 6.0509 6.0509 6.4980 6.4980 6.6275 6.6275 6.6982 6.6982 6.8267 6.8267 6.9047 6.9047 6.9660 6.9660 7.2149 7.2149 7.2315 7.2315 7.2538 7.2538 7.3196 7.3196 7.3720 7.3720 7.6549 7.6549 7.6803 7.6803 7.7068 7.7068 7.7719 7.7719 7.8521 7.8521 8.0090 8.0090 8.1552 8.1552 8.2483 8.2483 8.3042 8.3042 8.4732 8.4732 8.5513 8.5513 8.8708 8.8708 8.8921 8.8921 9.0358 9.0358 9.3029 9.3029 9.6146 9.6146 9.9362 9.9362 9.9900 9.9900 10.3482 10.3482 10.4824 10.4824 10.5144 10.5144 10.5196 10.5196 10.5706 10.5706 10.6650 10.6650 10.8694 10.8694 10.9727 10.9727 11.9896 11.9896 11.9954 11.9954 12.7765 12.7765 12.8402 12.8402 13.1154 13.1154 13.1963 13.1963 13.9230 13.9230 13.9997 13.9997 14.3997 14.3997 14.4662 14.4662 14.4738 14.4738 14.5168 14.5168 14.5465 14.5465 15.0189 15.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3804 ( 11532 PWs) bands (ev): -49.2843 -49.2843 -49.0561 -49.0561 -49.0445 -49.0445 -49.0445 -49.0445 -48.9313 -48.9313 -48.9313 -48.9313 -25.2092 -25.2092 -25.1996 -25.1996 -25.1306 -25.1306 -25.0805 -25.0805 -25.0572 -25.0572 -24.6060 -24.6060 -23.0838 -23.0838 -22.8931 -22.8931 -22.8798 -22.8798 -22.7886 -22.7886 -22.6484 -22.6484 -22.5300 -22.5300 -22.4573 -22.4573 -22.3943 -22.3943 -22.0598 -22.0598 -22.0345 -22.0345 -21.9842 -21.9842 -21.9575 -21.9575 -2.4685 -2.4685 -2.0247 -2.0247 -2.0050 -2.0050 -1.9693 -1.9693 -1.5736 -1.5736 -1.5522 -1.5522 5.8712 5.8712 5.9019 5.9019 5.9291 5.9291 6.1770 6.1770 6.2234 6.2234 6.3788 6.3788 6.6019 6.6019 6.6566 6.6566 6.6959 6.6959 6.8844 6.8844 6.9498 6.9498 7.2194 7.2194 7.2339 7.2339 7.3627 7.3627 7.4195 7.4195 7.4457 7.4457 7.5760 7.5760 7.7620 7.7620 7.8462 7.8462 7.8987 7.8987 7.9674 7.9674 8.1200 8.1200 8.2052 8.2052 8.4062 8.4062 8.5095 8.5095 8.6107 8.6107 8.9494 8.9494 8.9881 8.9881 9.0465 9.0465 9.1656 9.1656 9.7785 9.7785 9.9088 9.9088 9.9562 9.9562 10.1890 10.1890 10.2319 10.2319 10.4971 10.4971 10.5520 10.5520 10.6612 10.6612 10.7336 10.7336 10.7599 10.7599 10.7930 10.7930 11.9483 11.9483 11.9811 11.9811 12.8816 12.8816 12.9155 12.9155 13.1023 13.1023 13.2312 13.2312 13.2932 13.2932 13.7265 13.7265 13.7530 13.7530 14.4113 14.4113 14.8223 14.8223 14.8826 14.8826 14.8850 14.8850 14.9562 14.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7609 ( 11499 PWs) bands (ev): -49.2146 -49.2146 -49.1276 -49.1276 -49.0095 -49.0095 -49.0095 -49.0095 -48.9662 -48.9662 -48.9662 -48.9662 -25.1917 -25.1917 -25.1721 -25.1721 -25.1316 -25.1316 -25.1247 -25.1247 -24.9663 -24.9663 -24.7670 -24.7670 -23.0491 -23.0491 -22.9895 -22.9895 -22.8056 -22.8056 -22.6868 -22.6868 -22.6567 -22.6567 -22.5380 -22.5380 -22.3845 -22.3845 -22.2482 -22.2482 -22.1918 -22.1918 -22.1129 -22.1129 -22.0073 -22.0073 -21.9625 -21.9625 -2.2205 -2.2205 -2.0485 -2.0485 -1.8074 -1.8074 -1.7991 -1.7991 -1.6293 -1.6293 -1.6234 -1.6234 5.5814 5.5814 5.6038 5.6038 5.7757 5.7757 5.7915 5.7915 6.0727 6.0727 6.3159 6.3159 6.5922 6.5922 6.7936 6.7936 6.8474 6.8474 6.9128 6.9128 7.1585 7.1585 7.1964 7.1964 7.2628 7.2628 7.4508 7.4508 7.5646 7.5646 7.5713 7.5713 7.6745 7.6745 7.7922 7.7922 7.8981 7.8981 7.9572 7.9572 8.0532 8.0532 8.1327 8.1327 8.2326 8.2326 8.4643 8.4643 8.6061 8.6061 8.6896 8.6896 8.8617 8.8617 9.0673 9.0673 9.1398 9.1398 9.1496 9.1496 9.3685 9.3685 9.5274 9.5274 9.5750 9.5750 9.7915 9.7915 9.8063 9.8063 9.8744 9.8744 10.1018 10.1018 10.2090 10.2090 10.3985 10.3985 10.4108 10.4108 11.6017 11.6017 12.4959 12.4959 12.4984 12.4984 13.0901 13.0901 13.2099 13.2099 13.2328 13.2328 13.2913 13.2913 13.5638 13.5638 13.5898 13.5898 13.9579 13.9579 13.9625 13.9625 14.3811 14.3811 14.6342 14.6342 14.6989 14.6989 14.7121 14.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.6968 ev ! total energy = -1131.09593830 Ry Harris-Foulkes estimate = -1131.09593831 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -779.98890639 Ry hartree contribution = 461.16747773 Ry xc contribution = -201.68808021 Ry ewald contribution = -610.58642610 Ry smearing contrib. (-TS) = -0.00000333 Ry convergence has been achieved in 11 iterations Writing output data file AgxMoSex3.save init_run : 3.96s CPU 4.17s WALL ( 1 calls) electrons : 127.49s CPU 130.02s WALL ( 1 calls) Called by init_run: wfcinit : 3.27s CPU 3.33s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 110.28s CPU 111.01s WALL ( 11 calls) sum_band : 14.95s CPU 15.74s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.13s WALL ( 12 calls) newd : 2.07s CPU 3.14s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.24s WALL ( 207 calls) cegterg : 105.94s CPU 106.63s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.10s WALL ( 99 calls) addusdens : 1.23s CPU 1.98s WALL ( 11 calls) Called by *egterg: h_psi : 65.29s CPU 65.68s WALL ( 460 calls) s_psi : 6.13s CPU 6.14s WALL ( 460 calls) g_psi : 0.16s CPU 0.12s WALL ( 352 calls) cdiaghg : 24.12s CPU 24.46s WALL ( 451 calls) cegterg:over : 4.89s CPU 4.83s WALL ( 352 calls) cegterg:upda : 3.94s CPU 3.98s WALL ( 352 calls) cegterg:last : 1.46s CPU 1.46s WALL ( 99 calls) cdiaghg:chol : 1.58s CPU 1.63s WALL ( 451 calls) cdiaghg:inve : 1.28s CPU 1.25s WALL ( 451 calls) cdiaghg:para : 2.20s CPU 2.29s WALL ( 902 calls) Called by h_psi: h_psi:vloc : 54.68s CPU 55.05s WALL ( 460 calls) h_psi:vnl : 10.28s CPU 10.31s WALL ( 460 calls) add_vuspsi : 5.30s CPU 5.29s WALL ( 460 calls) General routines calbec : 6.73s CPU 6.78s WALL ( 559 calls) fft : 0.38s CPU 0.37s WALL ( 356 calls) ffts : 0.04s CPU 0.04s WALL ( 92 calls) fftw : 60.39s CPU 60.75s WALL ( 221436 calls) interpolate : 0.10s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 16.14s CPU 16.33s WALL ( 221884 calls) PWSCF : 2m16.16s CPU 2m21.30s WALL This run was terminated on: 19:16: 4 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=