Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:19:40 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 20 12 3 1820 800 127 Max 21 13 4 1843 820 150 Sum 745 433 127 65955 29215 4887 bravais-lattice index = 14 lattice parameter (alat) = 5.7429 a.u. unit-cell volume = 669.0138 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.742877 celldm(2)= 1.000000 celldm(3)= 4.078644 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 4.078644 ) 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 0.245180 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0817265), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0817265), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0817265), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0817265), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0817265), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0817265), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0817265), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0817265), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0817265), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0817265), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0817265), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0817265), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0817265), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0817265), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0817265), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0817265), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0817265), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0817265), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0817265), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 65955 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 29215 G-vectors FFT dimensions: ( 25, 25, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 230, 74) NL pseudopotentials 0.34 Mb ( 115, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1824) G-vector shells 0.01 Mb ( 787) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 230, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.43 Mb ( 192, 2, 74) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 61.99813, renormalised to 62.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 8.0 secs total energy = -419.22702926 Ry Harris-Foulkes estimate = -420.75556375 Ry estimated scf accuracy < 1.98930833 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 3.6 total cpu time spent up to now is 14.5 secs total energy = -417.08019595 Ry Harris-Foulkes estimate = -424.38326851 Ry estimated scf accuracy < 31.62816314 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 4.3 total cpu time spent up to now is 20.6 secs total energy = -419.83040280 Ry Harris-Foulkes estimate = -420.92812925 Ry estimated scf accuracy < 6.64911834 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 4.3 total cpu time spent up to now is 25.1 secs total energy = -419.95334981 Ry Harris-Foulkes estimate = -420.91028023 Ry estimated scf accuracy < 50.16214160 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 1.1 total cpu time spent up to now is 28.5 secs total energy = -420.50054821 Ry Harris-Foulkes estimate = -420.56972881 Ry estimated scf accuracy < 1.57934814 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 1.0 total cpu time spent up to now is 31.8 secs total energy = -420.50983350 Ry Harris-Foulkes estimate = -420.52219509 Ry estimated scf accuracy < 0.28341830 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 1.6 total cpu time spent up to now is 35.3 secs total energy = -420.51091446 Ry Harris-Foulkes estimate = -420.51833386 Ry estimated scf accuracy < 0.02865991 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 4.6 total cpu time spent up to now is 41.7 secs total energy = -420.51633409 Ry Harris-Foulkes estimate = -420.52148041 Ry estimated scf accuracy < 0.09011431 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 1.0 total cpu time spent up to now is 45.0 secs total energy = -420.51766700 Ry Harris-Foulkes estimate = -420.51880296 Ry estimated scf accuracy < 0.01737799 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 48.3 secs total energy = -420.51739035 Ry Harris-Foulkes estimate = -420.51878939 Ry estimated scf accuracy < 0.16779683 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.2 total cpu time spent up to now is 51.7 secs total energy = -420.51833425 Ry Harris-Foulkes estimate = -420.51848039 Ry estimated scf accuracy < 0.03379160 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 55.0 secs total energy = -420.51832786 Ry Harris-Foulkes estimate = -420.51846218 Ry estimated scf accuracy < 0.00626524 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 58.4 secs total energy = -420.51839125 Ry Harris-Foulkes estimate = -420.51853364 Ry estimated scf accuracy < 0.02831590 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 61.7 secs total energy = -420.51851111 Ry Harris-Foulkes estimate = -420.51851815 Ry estimated scf accuracy < 0.00018851 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 4.3 total cpu time spent up to now is 67.2 secs total energy = -420.51857324 Ry Harris-Foulkes estimate = -420.51856587 Ry estimated scf accuracy < 0.00009095 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 1.0 total cpu time spent up to now is 70.5 secs total energy = -420.51857881 Ry Harris-Foulkes estimate = -420.51857401 Ry estimated scf accuracy < 0.00013212 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 1.0 total cpu time spent up to now is 73.8 secs total energy = -420.51856302 Ry Harris-Foulkes estimate = -420.51857954 Ry estimated scf accuracy < 0.00017128 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 1.0 total cpu time spent up to now is 77.1 secs total energy = -420.51853461 Ry Harris-Foulkes estimate = -420.51856500 Ry estimated scf accuracy < 0.00007761 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.4 total cpu time spent up to now is 81.5 secs total energy = -420.51854994 Ry Harris-Foulkes estimate = -420.51854970 Ry estimated scf accuracy < 0.00000331 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-09, avg # of iterations = 3.8 total cpu time spent up to now is 87.3 secs total energy = -420.51855061 Ry Harris-Foulkes estimate = -420.51855294 Ry estimated scf accuracy < 0.00000900 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-09, avg # of iterations = 2.8 total cpu time spent up to now is 91.3 secs total energy = -420.51855105 Ry Harris-Foulkes estimate = -420.51855123 Ry estimated scf accuracy < 0.00000082 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.5 total cpu time spent up to now is 97.1 secs total energy = -420.51855145 Ry Harris-Foulkes estimate = -420.51855159 Ry estimated scf accuracy < 0.00000044 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 1.1 total cpu time spent up to now is 100.4 secs total energy = -420.51855148 Ry Harris-Foulkes estimate = -420.51855148 Ry estimated scf accuracy < 0.00000013 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 3.2 total cpu time spent up to now is 104.5 secs total energy = -420.51855149 Ry Harris-Foulkes estimate = -420.51855149 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-11, avg # of iterations = 2.8 total cpu time spent up to now is 109.1 secs total energy = -420.51855150 Ry Harris-Foulkes estimate = -420.51855150 Ry estimated scf accuracy < 0.00000005 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-11, avg # of iterations = 1.1 total cpu time spent up to now is 112.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3675 PWs) bands (ev): -10.5807 -10.5807 -10.4558 -10.4558 -9.4940 -9.4940 -9.3147 -9.3147 1.4726 1.4726 2.7556 2.7556 3.2197 3.2197 3.5729 3.5729 3.8397 3.8397 3.9040 3.9040 3.9079 3.9079 4.1816 4.1816 4.1868 4.1868 4.5101 4.5101 4.5600 4.5600 4.8939 4.8939 5.0293 5.0293 5.0303 5.0303 5.1204 5.1204 5.5056 5.5056 5.6749 5.6749 5.8936 5.8936 6.5325 6.5325 6.5671 6.5671 7.1585 7.1585 7.2591 7.2591 8.1635 8.1635 8.1751 8.1751 8.1798 8.1798 8.1860 8.1860 8.3668 8.3668 8.8957 8.8957 10.4119 10.4119 10.7592 10.7592 10.7883 10.7883 10.9017 10.9017 10.9278 10.9278 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 0.0427 0.0427 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 0.0817 ( 3657 PWs) bands (ev): -10.5528 -10.5528 -10.4908 -10.4908 -9.4455 -9.4455 -9.3564 -9.3564 1.6627 1.6627 2.1889 2.1889 3.5239 3.5239 3.5713 3.5713 3.9542 3.9542 3.9586 3.9586 4.0870 4.0870 4.0878 4.0878 4.2435 4.2435 4.5356 4.5356 4.5552 4.5552 5.0289 5.0289 5.0298 5.0298 5.0756 5.0756 5.0834 5.0834 5.2802 5.2802 5.4487 5.4487 5.6370 5.6370 6.7413 6.7413 6.8114 6.8114 7.0363 7.0363 7.1297 7.1297 8.1730 8.1730 8.1755 8.1755 8.1821 8.1821 8.1850 8.1850 8.5756 8.5756 8.8260 8.8260 10.5940 10.5940 10.7965 10.7965 10.8234 10.8234 10.8677 10.8677 10.8953 10.8953 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 0.8821 0.8821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3657 PWs) bands (ev): -10.4864 -10.4864 -10.3604 -10.3604 -9.4811 -9.4811 -9.3049 -9.3049 1.5759 1.5759 2.8817 2.8817 3.0698 3.0698 3.5920 3.5920 3.6954 3.6954 3.7937 3.7937 3.9551 3.9551 4.2392 4.2392 4.4729 4.4729 4.5703 4.5703 4.6658 4.6658 4.7908 4.7908 4.9804 4.9804 5.0787 5.0787 5.1036 5.1036 5.5257 5.5257 5.7915 5.7915 5.9492 5.9492 6.0019 6.0019 6.3220 6.3220 6.7762 6.7762 6.9976 6.9976 8.2583 8.2583 8.2931 8.2931 8.3603 8.3603 8.3727 8.3727 8.4459 8.4459 8.9366 8.9366 10.3232 10.3232 10.6316 10.6316 10.6819 10.6819 10.7224 10.7224 10.8648 10.8648 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0817 ( 3640 PWs) bands (ev): -10.4584 -10.4584 -10.3960 -10.3960 -9.4331 -9.4331 -9.3455 -9.3455 1.7574 1.7574 2.2613 2.2613 3.5627 3.5627 3.6084 3.6084 3.7183 3.7183 3.7970 3.7970 4.0015 4.0015 4.1321 4.1321 4.5001 4.5001 4.5610 4.5610 4.7090 4.7090 5.0366 5.0366 5.0727 5.0727 5.0933 5.0933 5.1503 5.1503 5.2046 5.2046 5.5048 5.5048 5.6307 5.6307 6.3285 6.3285 6.5807 6.5807 6.6534 6.6534 6.8816 6.8816 8.2678 8.2678 8.2842 8.2842 8.3697 8.3697 8.3877 8.3877 8.6067 8.6067 8.8513 8.8513 10.3906 10.3906 10.5204 10.5204 10.7586 10.7586 10.8252 10.8252 10.9205 10.9205 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 0.5388 0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 3627 PWs) bands (ev): -10.2347 -10.2347 -10.1053 -10.1053 -9.4530 -9.4530 -9.2848 -9.2848 1.8306 1.8306 2.7203 2.7203 3.1200 3.1200 3.2182 3.2182 3.8186 3.8186 3.9302 3.9302 3.9603 3.9603 4.1403 4.1403 4.3779 4.3779 4.4464 4.4464 4.5572 4.5572 4.7554 4.7554 5.1017 5.1017 5.3302 5.3302 5.3644 5.3644 5.4395 5.4395 5.8106 5.8106 5.8362 5.8362 5.9166 5.9166 6.2060 6.2060 6.2800 6.2800 6.6728 6.6728 8.2565 8.2565 8.3528 8.3528 8.5719 8.5719 8.6200 8.6200 8.6908 8.6908 8.9652 8.9652 9.6444 9.6444 10.2869 10.2869 10.6418 10.6418 10.7798 10.7798 10.9909 10.9909 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0817 ( 3635 PWs) bands (ev): -10.2068 -10.2068 -10.1430 -10.1430 -9.4057 -9.4057 -9.3224 -9.3224 1.9791 1.9791 2.3722 2.3722 3.1802 3.1802 3.2706 3.2706 3.9579 3.9579 3.9950 3.9950 4.0373 4.0373 4.1441 4.1441 4.2431 4.2431 4.3906 4.3906 4.5840 4.5840 4.8540 4.8540 4.9794 4.9794 5.2861 5.2861 5.3513 5.3513 5.4587 5.4587 5.7597 5.7597 5.8860 5.8860 6.0902 6.0902 6.1266 6.1266 6.2834 6.2834 6.5671 6.5671 8.2789 8.2789 8.3222 8.3222 8.6290 8.6290 8.6427 8.6427 8.7117 8.7117 8.8710 8.8710 9.7911 9.7911 10.0876 10.0876 10.6778 10.6778 10.7472 10.7472 11.2662 11.2662 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 0.2153 0.2153 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 ( 3641 PWs) bands (ev): -9.9141 -9.9141 -9.7789 -9.7789 -9.4391 -9.4391 -9.2802 -9.2802 2.0839 2.0839 2.4976 2.4976 2.6800 2.6800 3.0917 3.0917 3.6950 3.6950 3.7853 3.7853 3.9077 3.9077 3.9715 3.9715 4.1095 4.1095 4.4059 4.4059 4.5243 4.5243 4.5597 4.5597 4.9019 4.9019 5.5348 5.5348 5.6717 5.6717 5.7337 5.7337 5.7773 5.7773 5.9261 5.9261 6.2087 6.2087 6.3622 6.3622 6.5015 6.5015 6.9966 6.9966 8.2241 8.2241 8.3078 8.3078 8.6885 8.6885 8.7217 8.7217 8.7874 8.7874 8.9079 8.9079 9.3755 9.3755 10.2278 10.2278 10.6438 10.6438 10.7859 10.7859 11.1778 11.1778 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 0.9999 0.9999 0.9922 0.9922 0.0178 0.0178 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 0.0817 ( 3649 PWs) bands (ev): -9.8873 -9.8873 -9.8221 -9.8221 -9.3900 -9.3900 -9.3129 -9.3129 2.1480 2.1480 2.3236 2.3236 2.8798 2.8798 3.2502 3.2502 3.3182 3.3182 3.6542 3.6542 3.9530 3.9530 3.9691 3.9691 4.1531 4.1531 4.2931 4.2931 4.7310 4.7310 4.8753 4.8753 5.0112 5.0112 5.2556 5.2556 5.6081 5.6081 5.6932 5.6932 5.7954 5.7954 5.8550 5.8550 6.1508 6.1508 6.3934 6.3934 6.6843 6.6843 6.9175 6.9175 8.2552 8.2552 8.2965 8.2965 8.6960 8.6960 8.7129 8.7129 8.8004 8.8004 8.8543 8.8543 9.5559 9.5559 9.9475 9.9475 10.6802 10.6802 10.7514 10.7514 11.4756 11.4756 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 0.9800 0.9800 0.4841 0.4841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3646 PWs) bands (ev): -9.6422 -9.6422 -9.4999 -9.4999 -9.4814 -9.4814 -9.3308 -9.3308 2.1223 2.1223 2.2368 2.2368 2.4592 2.4592 2.9261 2.9261 3.3315 3.3315 3.8141 3.8141 3.8316 3.8316 4.0749 4.0749 4.1618 4.1618 4.3271 4.3271 4.4477 4.4477 4.5846 4.5846 4.6446 4.6446 5.4460 5.4460 5.4748 5.4748 5.8300 5.8300 6.0206 6.0206 6.1037 6.1037 6.2419 6.2419 6.4814 6.4814 7.0460 7.0460 7.7196 7.7196 8.2316 8.2316 8.3992 8.3992 8.6523 8.6523 8.6573 8.6573 8.8380 8.8380 8.8443 8.8443 10.0510 10.0510 10.3348 10.3348 10.6915 10.6915 10.8385 10.8385 11.3841 11.3841 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 0.7562 0.7562 0.6613 0.6613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0817 ( 3642 PWs) bands (ev): -9.6225 -9.6225 -9.5678 -9.5678 -9.4114 -9.4114 -9.3526 -9.3526 2.0991 2.0991 2.1370 2.1370 2.7023 2.7023 3.0975 3.0975 3.1337 3.1337 3.5997 3.5997 3.8312 3.8312 3.8459 3.8459 4.1356 4.1356 4.2738 4.2738 4.7484 4.7484 4.8224 4.8224 4.8549 4.8549 5.1927 5.1927 5.4923 5.4923 5.8588 5.8588 5.9907 5.9907 6.0582 6.0582 6.1734 6.1734 6.3743 6.3743 7.2903 7.2903 7.5927 7.5927 8.2835 8.2835 8.3644 8.3644 8.6535 8.6535 8.6561 8.6561 8.8404 8.8404 8.8436 8.8436 10.1056 10.1056 10.2427 10.2427 10.7290 10.7290 10.8025 10.8025 11.5152 11.5152 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 0.7226 0.7226 0.6720 0.6720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3635 PWs) bands (ev): -10.3134 -10.3134 -10.1851 -10.1851 -9.4604 -9.4604 -9.2897 -9.2897 1.7556 1.7556 2.8113 2.8113 3.1110 3.1110 3.2693 3.2693 3.8232 3.8232 3.9174 3.9174 4.1220 4.1220 4.1917 4.1917 4.3034 4.3034 4.5227 4.5227 4.5391 4.5391 4.8014 4.8014 5.0850 5.0850 5.1766 5.1766 5.3103 5.3103 5.5628 5.5628 5.6155 5.6155 5.8126 5.8126 5.9256 5.9256 6.2147 6.2147 6.3924 6.3924 6.6637 6.6637 8.3678 8.3678 8.4320 8.4320 8.4503 8.4503 8.5509 8.5509 8.6103 8.6103 8.9596 8.9596 9.9443 9.9443 10.3640 10.3640 10.4157 10.4157 10.7286 10.7286 11.0846 11.0846 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0817 ( 3647 PWs) bands (ev): -10.2855 -10.2855 -10.2221 -10.2221 -9.4129 -9.4129 -9.3283 -9.3283 1.9166 1.9166 2.3544 2.3544 3.3000 3.3000 3.3219 3.3219 3.9502 3.9502 3.9877 3.9877 4.1200 4.1200 4.2020 4.2020 4.2695 4.2695 4.5057 4.5057 4.5613 4.5613 4.7928 4.7928 5.0087 5.0087 5.1736 5.1736 5.2641 5.2641 5.4240 5.4240 5.7072 5.7072 5.8814 5.8814 6.0334 6.0334 6.2241 6.2241 6.3151 6.3151 6.5615 6.5615 8.3974 8.3974 8.4247 8.4247 8.4748 8.4748 8.5238 8.5238 8.7048 8.7048 8.8777 8.8777 10.0343 10.0343 10.2171 10.2171 10.5419 10.5419 10.6753 10.6753 11.2623 11.2623 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 0.1430 0.1430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3639 PWs) bands (ev): -10.0276 -10.0276 -9.8948 -9.8948 -9.4372 -9.4372 -9.2750 -9.2750 2.0193 2.0193 2.5753 2.5753 2.9387 2.9387 3.2491 3.2491 3.6611 3.6611 3.9467 3.9467 3.9659 3.9659 4.0683 4.0683 4.2785 4.2785 4.3079 4.3079 4.5091 4.5091 4.6427 4.6427 5.0057 5.0057 5.1738 5.1738 5.3714 5.3714 5.5186 5.5186 5.7782 5.7782 6.0011 6.0011 6.0735 6.0735 6.3343 6.3343 6.4488 6.4488 6.6986 6.6986 8.3458 8.3458 8.4319 8.4319 8.5833 8.5833 8.7353 8.7353 8.7866 8.7866 8.9053 8.9053 9.5680 9.5680 10.2430 10.2430 10.2760 10.2760 10.6378 10.6378 11.4036 11.4036 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 0.9998 0.9998 0.9927 0.9927 0.0215 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0817 ( 3636 PWs) bands (ev): -10.0002 -10.0002 -9.9353 -9.9353 -9.3894 -9.3894 -9.3098 -9.3098 2.1244 2.1244 2.3834 2.3834 3.0395 3.0395 3.2944 3.2944 3.5239 3.5239 3.8504 3.8504 4.0200 4.0200 4.1144 4.1144 4.2689 4.2689 4.2959 4.2959 4.5819 4.5819 4.8619 4.8619 4.8918 4.8918 5.2014 5.2014 5.3902 5.3902 5.4534 5.4534 5.7824 5.7824 5.8589 5.8589 6.1090 6.1090 6.3115 6.3115 6.5378 6.5378 6.6600 6.6600 8.3692 8.3692 8.4126 8.4126 8.6172 8.6172 8.6925 8.6925 8.8115 8.8115 8.8670 8.8670 9.7015 9.7015 9.9883 9.9883 10.4423 10.4423 10.5806 10.5806 11.5740 11.5740 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 0.9560 0.9560 0.2686 0.2686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3647 PWs) bands (ev): -9.7350 -9.7350 -9.5958 -9.5958 -9.4441 -9.4441 -9.2902 -9.2902 2.1977 2.1977 2.4701 2.4701 2.5187 2.5187 2.9694 2.9694 3.4935 3.4935 3.9051 3.9051 3.9610 3.9610 4.0353 4.0353 4.0889 4.0889 4.1750 4.1750 4.3220 4.3220 4.7438 4.7438 4.7609 4.7609 5.2249 5.2249 5.5715 5.5715 5.6374 5.6374 5.7433 5.7433 5.9029 5.9029 6.2233 6.2233 6.4072 6.4072 6.9199 6.9199 7.4837 7.4837 8.3647 8.3647 8.4648 8.4648 8.6731 8.6731 8.7040 8.7040 8.7987 8.7987 8.8755 8.8755 9.7611 9.7611 10.3119 10.3119 10.4165 10.4165 10.6865 10.6865 11.6103 11.6103 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 0.9823 0.9823 0.1645 0.1645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0817 ( 3644 PWs) bands (ev): -9.7107 -9.7107 -9.6471 -9.6471 -9.3891 -9.3891 -9.3182 -9.3182 2.2032 2.2032 2.2901 2.2901 2.8140 2.8140 3.1567 3.1567 3.2345 3.2345 3.5665 3.5665 3.9459 3.9459 3.9853 3.9853 4.1106 4.1106 4.1817 4.1817 4.6558 4.6558 4.8760 4.8760 4.9189 4.9189 5.0536 5.0536 5.5322 5.5322 5.6203 5.6203 5.7709 5.7709 5.9079 5.9079 6.1110 6.1110 6.2667 6.2667 7.1521 7.1521 7.3987 7.3987 8.3930 8.3930 8.4446 8.4446 8.6799 8.6799 8.6969 8.6969 8.8115 8.8115 8.8490 8.8490 9.8678 9.8678 10.1181 10.1181 10.5192 10.5192 10.6344 10.6344 11.7590 11.7590 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 0.9560 0.9560 0.5796 0.5796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3648 PWs) bands (ev): -9.5567 -9.5567 -9.5053 -9.5053 -9.4119 -9.4119 -9.3574 -9.3574 2.1954 2.1954 2.2856 2.2856 2.4808 2.4808 2.9417 2.9417 3.3239 3.3239 3.8856 3.8856 3.9231 3.9231 4.0317 4.0317 4.0734 4.0734 4.1306 4.1306 4.3950 4.3950 4.5785 4.5785 4.8346 4.8346 5.1279 5.1279 5.4602 5.4602 5.7391 5.7391 5.8791 5.8791 5.9831 5.9831 6.2139 6.2139 6.3792 6.3792 7.1967 7.1967 7.7846 7.7846 8.3119 8.3119 8.4256 8.4256 8.6661 8.6661 8.7165 8.7165 8.8493 8.8493 8.8796 8.8796 10.3664 10.3664 10.3690 10.3690 10.5429 10.5429 10.7246 10.7246 11.9589 11.9663 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 0.5737 0.5737 0.1271 0.1271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0817 ( 3646 PWs) bands (ev): -9.5469 -9.5469 -9.5223 -9.5223 -9.3941 -9.3941 -9.3680 -9.3680 2.1636 2.1636 2.1864 2.1864 2.7233 2.7233 3.1045 3.1045 3.1463 3.1463 3.6112 3.6112 3.9002 3.9002 3.9172 3.9172 4.0689 4.0689 4.1233 4.1233 4.7094 4.7094 4.7513 4.7513 4.8711 4.8711 5.0051 5.0051 5.5081 5.5081 5.7315 5.7315 5.8871 5.8871 5.9680 5.9680 6.1338 6.1338 6.2636 6.2636 7.3852 7.3852 7.6590 7.6590 8.3507 8.3507 8.4046 8.4046 8.6705 8.6705 8.7075 8.7075 8.8575 8.8575 8.8803 8.8803 10.3651 10.3651 10.3666 10.3666 10.5896 10.5896 10.6798 10.6798 11.9650 11.9650 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 0.4242 0.4242 0.1211 0.1211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3654 PWs) bands (ev): -9.7720 -9.7720 -9.6340 -9.6340 -9.4293 -9.4293 -9.2741 -9.2741 2.2378 2.2378 2.5082 2.5082 2.8813 2.8813 2.8958 2.8958 3.6611 3.6611 3.7931 3.7931 3.9817 3.9817 4.0220 4.0220 4.1575 4.1575 4.2128 4.2128 4.3408 4.3408 4.6790 4.6790 4.8323 4.8323 5.0738 5.0738 5.2136 5.2136 5.4891 5.4891 5.6513 5.6513 5.9382 5.9382 5.9868 5.9868 6.4586 6.4586 6.8958 6.8958 7.4240 7.4240 8.4662 8.4662 8.5713 8.5713 8.6507 8.6507 8.7393 8.7393 8.7583 8.7583 8.8963 8.8963 9.9396 9.9396 9.9776 9.9776 10.3763 10.3763 10.4844 10.4844 11.9940 11.9940 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 0.9998 0.9998 0.9991 0.9991 0.0411 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0817 ( 3636 PWs) bands (ev): -9.7467 -9.7467 -9.6822 -9.6822 -9.3769 -9.3769 -9.3037 -9.3037 2.2686 2.2686 2.3838 2.3838 3.0550 3.0550 3.1034 3.1034 3.4622 3.4622 3.4704 3.4704 3.8467 3.8467 3.9691 3.9691 4.2749 4.2749 4.3146 4.3146 4.5954 4.5954 4.7719 4.7719 4.8694 4.8694 5.0023 5.0023 5.2594 5.2594 5.4466 5.4466 5.6317 5.6317 5.8606 5.8606 6.0225 6.0225 6.2608 6.2608 7.1149 7.1149 7.3443 7.3443 8.4983 8.4983 8.5514 8.5514 8.6864 8.6864 8.7321 8.7321 8.7688 8.7688 8.8375 8.8375 9.9891 9.9891 10.0240 10.0240 10.3455 10.3455 10.4127 10.4127 12.0212 12.0212 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 0.9999 0.9999 0.9980 0.9980 0.7633 0.7633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3619 PWs) bands (ev): -9.5689 -9.5689 -9.4537 -9.4537 -9.4256 -9.4256 -9.3044 -9.3044 2.3874 2.3874 2.5041 2.5041 2.6330 2.6330 2.9775 2.9775 3.4508 3.4508 3.5885 3.5885 3.8340 3.8340 3.9168 3.9168 4.0739 4.0739 4.3068 4.3068 4.3874 4.3874 4.6239 4.6239 4.7258 4.7258 5.0333 5.0333 5.4182 5.4182 5.5206 5.5206 5.5942 5.5942 5.7640 5.7640 5.9223 5.9223 6.4531 6.4531 7.3084 7.3084 7.5313 7.5313 8.3939 8.3939 8.4641 8.4641 8.7243 8.7243 8.8229 8.8229 8.8999 8.8999 8.9479 8.9479 10.2038 10.2038 10.3679 10.3679 10.3992 10.3992 10.5119 10.5119 12.6149 12.6149 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 0.9999 0.9999 0.9035 0.9035 0.0317 0.0317 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0817 ( 3638 PWs) bands (ev): -9.5522 -9.5522 -9.5061 -9.5061 -9.3718 -9.3718 -9.3227 -9.3227 2.3578 2.3578 2.3889 2.3889 2.8762 2.8762 3.1577 3.1577 3.2414 3.2414 3.5668 3.5668 3.6486 3.6486 3.7945 3.7945 4.1423 4.1423 4.2498 4.2498 4.6319 4.6319 4.7462 4.7462 4.8006 4.8006 4.9139 4.9139 5.4113 5.4113 5.4463 5.4463 5.6019 5.6019 5.7614 5.7614 6.0166 6.0166 6.3133 6.3133 7.3924 7.3924 7.4998 7.4998 8.4086 8.4086 8.4444 8.4444 8.7272 8.7272 8.7898 8.7898 8.9191 8.9191 8.9573 8.9573 10.2591 10.2591 10.3527 10.3527 10.4000 10.4000 10.4601 10.4601 12.6881 12.6881 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 0.9999 0.9999 0.9908 0.9908 0.0079 0.0079 0.0005 0.0005 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 ( 3636 PWs) bands (ev): -9.4821 -9.4821 -9.4777 -9.4777 -9.3360 -9.3360 -9.3314 -9.3314 2.5243 2.5243 2.5288 2.5288 3.0074 3.0074 3.0383 3.0383 3.0393 3.0393 3.5510 3.5510 3.7095 3.7095 3.7936 3.7936 3.8330 3.8330 4.4640 4.4640 4.5204 4.5204 4.6065 4.6065 4.8216 4.8216 5.0357 5.0357 5.2245 5.2245 5.5205 5.5205 5.5547 5.5547 5.6707 5.6707 5.7430 5.7430 6.4792 6.4792 7.4103 7.4103 7.4433 7.4433 8.3520 8.3520 8.3648 8.3648 8.8018 8.8018 8.8870 8.8870 8.9599 8.9599 9.0109 9.0109 10.3110 10.3110 10.3155 10.3155 10.4248 10.4248 10.4348 10.4348 14.3763 14.3763 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 0.9779 0.9779 0.0780 0.0780 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 k = 0.3333 0.5774 0.0817 ( 3603 PWs) bands (ev): -9.4821 -9.4821 -9.4777 -9.4777 -9.3360 -9.3360 -9.3314 -9.3314 2.4892 2.4892 2.4893 2.4893 3.1035 3.1035 3.1806 3.1806 3.2108 3.2108 3.3136 3.3136 3.5557 3.5557 3.5562 3.5562 4.0702 4.0702 4.3984 4.3984 4.6453 4.6453 4.6747 4.6747 4.8836 4.8836 4.9699 4.9699 5.2385 5.2385 5.3356 5.3356 5.4871 5.4871 5.6881 5.6881 6.0032 6.0032 6.3648 6.3648 7.4156 7.4156 7.4483 7.4483 8.3557 8.3557 8.3622 8.3622 8.7887 8.7887 8.8691 8.8691 8.9752 8.9752 9.0317 9.0317 10.2867 10.2867 10.2951 10.2951 10.4438 10.4438 10.4506 10.4506 14.3765 14.3765 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 0.9914 0.9914 0.2389 0.2389 0.0001 0.0001 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 0.1283-0.0817 ( 3640 PWs) bands (ev): -10.4584 -10.4584 -10.3960 -10.3960 -9.4331 -9.4331 -9.3455 -9.3455 1.7574 1.7574 2.2613 2.2613 3.5627 3.5627 3.6084 3.6084 3.7183 3.7183 3.7970 3.7970 4.0015 4.0015 4.1321 4.1321 4.5001 4.5001 4.5610 4.5610 4.7090 4.7090 5.0366 5.0366 5.0727 5.0727 5.0933 5.0933 5.1503 5.1503 5.2046 5.2046 5.5048 5.5048 5.6307 5.6307 6.3285 6.3285 6.5807 6.5807 6.6534 6.6534 6.8816 6.8816 8.2678 8.2678 8.2842 8.2842 8.3697 8.3697 8.3877 8.3877 8.6067 8.6067 8.8513 8.8513 10.3906 10.3906 10.5204 10.5204 10.7586 10.7586 10.8252 10.8252 10.9205 10.9205 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 0.5388 0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0817 ( 3635 PWs) bands (ev): -10.2068 -10.2068 -10.1430 -10.1430 -9.4057 -9.4057 -9.3224 -9.3224 1.9791 1.9791 2.3722 2.3722 3.1802 3.1802 3.2706 3.2706 3.9579 3.9579 3.9950 3.9950 4.0373 4.0373 4.1441 4.1441 4.2431 4.2431 4.3906 4.3906 4.5840 4.5840 4.8540 4.8540 4.9794 4.9794 5.2861 5.2861 5.3513 5.3513 5.4587 5.4587 5.7597 5.7597 5.8860 5.8860 6.0902 6.0902 6.1266 6.1266 6.2834 6.2834 6.5671 6.5671 8.2789 8.2789 8.3221 8.3221 8.6290 8.6290 8.6427 8.6427 8.7117 8.7117 8.8710 8.8710 9.7911 9.7911 10.0876 10.0876 10.6778 10.6778 10.7472 10.7472 11.2662 11.2662 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 0.2153 0.2153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0817 ( 3649 PWs) bands (ev): -9.8873 -9.8873 -9.8221 -9.8221 -9.3900 -9.3900 -9.3129 -9.3129 2.1480 2.1480 2.3236 2.3236 2.8798 2.8798 3.2502 3.2502 3.3182 3.3182 3.6542 3.6542 3.9530 3.9530 3.9691 3.9691 4.1531 4.1531 4.2931 4.2931 4.7310 4.7310 4.8753 4.8753 5.0112 5.0112 5.2556 5.2556 5.6081 5.6081 5.6932 5.6932 5.7954 5.7954 5.8550 5.8550 6.1508 6.1508 6.3934 6.3934 6.6843 6.6843 6.9175 6.9175 8.2552 8.2552 8.2965 8.2965 8.6960 8.6960 8.7129 8.7129 8.8004 8.8004 8.8543 8.8543 9.5559 9.5559 9.9475 9.9475 10.6802 10.6802 10.7514 10.7514 11.4756 11.4756 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 0.9800 0.9800 0.4841 0.4841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0817 ( 3642 PWs) bands (ev): -9.6225 -9.6225 -9.5678 -9.5678 -9.4114 -9.4114 -9.3526 -9.3526 2.0991 2.0991 2.1370 2.1370 2.7023 2.7023 3.0975 3.0975 3.1337 3.1337 3.5997 3.5997 3.8312 3.8312 3.8459 3.8459 4.1356 4.1356 4.2738 4.2738 4.7484 4.7484 4.8224 4.8224 4.8549 4.8549 5.1927 5.1927 5.4923 5.4923 5.8588 5.8588 5.9907 5.9907 6.0582 6.0582 6.1734 6.1734 6.3743 6.3743 7.2903 7.2903 7.5927 7.5927 8.2835 8.2835 8.3644 8.3644 8.6535 8.6535 8.6561 8.6561 8.8404 8.8404 8.8436 8.8436 10.1056 10.1056 10.2427 10.2427 10.7290 10.7290 10.8025 10.8025 11.5153 11.5153 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 0.7226 0.7226 0.6720 0.6720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0817 ( 3636 PWs) bands (ev): -10.0002 -10.0002 -9.9353 -9.9353 -9.3894 -9.3894 -9.3098 -9.3098 2.1244 2.1244 2.3834 2.3834 3.0395 3.0395 3.2944 3.2944 3.5239 3.5239 3.8504 3.8504 4.0200 4.0200 4.1144 4.1144 4.2689 4.2689 4.2959 4.2959 4.5819 4.5819 4.8619 4.8619 4.8918 4.8918 5.2014 5.2014 5.3902 5.3902 5.4534 5.4534 5.7824 5.7824 5.8589 5.8589 6.1090 6.1090 6.3115 6.3115 6.5378 6.5378 6.6600 6.6600 8.3692 8.3692 8.4126 8.4126 8.6172 8.6172 8.6925 8.6925 8.8115 8.8115 8.8670 8.8670 9.7015 9.7015 9.9883 9.9883 10.4423 10.4423 10.5806 10.5806 11.5740 11.5740 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 0.9560 0.9560 0.2686 0.2686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.0817 ( 3644 PWs) bands (ev): -9.7107 -9.7107 -9.6471 -9.6471 -9.3891 -9.3891 -9.3182 -9.3182 2.2032 2.2032 2.2901 2.2901 2.8140 2.8140 3.1567 3.1567 3.2345 3.2345 3.5665 3.5665 3.9459 3.9459 3.9853 3.9853 4.1106 4.1106 4.1817 4.1817 4.6558 4.6558 4.8760 4.8760 4.9189 4.9189 5.0536 5.0536 5.5322 5.5322 5.6203 5.6203 5.7709 5.7709 5.9079 5.9079 6.1110 6.1110 6.2667 6.2667 7.1521 7.1521 7.3987 7.3987 8.3930 8.3930 8.4446 8.4446 8.6799 8.6799 8.6969 8.6969 8.8115 8.8115 8.8490 8.8490 9.8678 9.8678 10.1181 10.1181 10.5192 10.5192 10.6344 10.6344 11.7591 11.7591 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 0.9560 0.9560 0.5797 0.5797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0817 ( 3638 PWs) bands (ev): -9.5522 -9.5522 -9.5061 -9.5061 -9.3718 -9.3718 -9.3227 -9.3227 2.3578 2.3578 2.3889 2.3889 2.8762 2.8762 3.1577 3.1577 3.2414 3.2414 3.5668 3.5668 3.6486 3.6486 3.7945 3.7945 4.1423 4.1423 4.2498 4.2498 4.6319 4.6319 4.7462 4.7462 4.8006 4.8006 4.9139 4.9139 5.4113 5.4113 5.4463 5.4463 5.6019 5.6019 5.7614 5.7614 6.0166 6.0166 6.3133 6.3133 7.3924 7.3924 7.4998 7.4998 8.4086 8.4086 8.4444 8.4444 8.7272 8.7272 8.7898 8.7898 8.9191 8.9191 8.9573 8.9573 10.2591 10.2591 10.3527 10.3527 10.4000 10.4000 10.4601 10.4601 12.6879 12.6879 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 0.9999 0.9999 0.9908 0.9908 0.0079 0.0079 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8534 ev ! total energy = -420.51855149 Ry Harris-Foulkes estimate = -420.51855150 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.17120423 Ry hartree contribution = 90.08476952 Ry xc contribution = -135.40063805 Ry ewald contribution = -312.03034352 Ry smearing contrib. (-TS) = -0.00113521 Ry convergence has been achieved in 26 iterations Writing output data file FeAgO2.save init_run : 1.85s CPU 1.93s WALL ( 1 calls) electrons : 106.26s CPU 108.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.62s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 88.07s CPU 89.76s WALL ( 26 calls) sum_band : 15.85s CPU 16.02s WALL ( 26 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 27 calls) v_h : 0.00s CPU 0.01s WALL ( 27 calls) v_xc : 0.09s CPU 0.09s WALL ( 27 calls) newd : 2.16s CPU 2.19s WALL ( 27 calls) mix_rho : 0.07s CPU 0.07s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.31s WALL ( 1643 calls) cegterg : 83.60s CPU 84.94s WALL ( 806 calls) Called by sum_band: sum_band:bec : 3.82s CPU 3.95s WALL ( 806 calls) addusdens : 1.41s CPU 1.41s WALL ( 26 calls) Called by *egterg: h_psi : 46.14s CPU 47.22s WALL ( 2638 calls) s_psi : 8.75s CPU 8.67s WALL ( 2638 calls) g_psi : 0.08s CPU 0.11s WALL ( 1801 calls) cdiaghg : 21.04s CPU 21.28s WALL ( 2607 calls) cegterg:over : 2.94s CPU 2.98s WALL ( 1801 calls) cegterg:upda : 2.10s CPU 2.13s WALL ( 1801 calls) cegterg:last : 0.98s CPU 0.98s WALL ( 806 calls) cdiaghg:chol : 1.22s CPU 1.27s WALL ( 2607 calls) cdiaghg:inve : 0.78s CPU 0.77s WALL ( 2607 calls) cdiaghg:para : 1.42s CPU 1.44s WALL ( 5214 calls) Called by h_psi: h_psi:vloc : 35.88s CPU 36.66s WALL ( 2638 calls) h_psi:vnl : 10.08s CPU 10.41s WALL ( 2638 calls) add_vuspsi : 5.19s CPU 5.51s WALL ( 2638 calls) General routines calbec : 6.79s CPU 6.83s WALL ( 3444 calls) fft : 0.25s CPU 0.24s WALL ( 821 calls) ffts : 0.02s CPU 0.03s WALL ( 212 calls) fftw : 40.77s CPU 41.38s WALL ( 682336 calls) interpolate : 0.08s CPU 0.08s WALL ( 212 calls) Parallel routines fft_scatter : 17.12s CPU 17.43s WALL ( 683369 calls) PWSCF : 1m51.91s CPU 1m55.63s WALL This run was terminated on: 18:21:35 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=