Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:54:40 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 25 15 4 1523 721 114 Max 26 16 5 1532 746 127 Sum 913 559 163 54979 26333 4305 bravais-lattice index = 14 lattice parameter (alat) = 5.8298 a.u. unit-cell volume = 428.8366 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 5.829805 celldm(2)= 1.000000 celldm(3)= 2.499190 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 2.499190 ) 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 0.400130 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found 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 0.1333766), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1333766), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1333766), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1333766), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1333766), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1333766), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1333766), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1333766), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1333766), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1333766), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1333766), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1333766), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.1333766), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.1333766), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.1333766), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.1333766), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.1333766), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.1333766), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.1333766), 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: 54979 G-vectors FFT dimensions: ( 40, 40, 96) Smooth grid: 26333 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 192, 48) NL pseudopotentials 0.11 Mb ( 96, 74) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1532) G-vector shells 0.01 Mb ( 748) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 192, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.11 Mb ( 74, 2, 48) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms starting charge 39.99813, renormalised to 40.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 14.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 4.6 secs total energy = -352.81894968 Ry Harris-Foulkes estimate = -353.88630410 Ry estimated scf accuracy < 1.46436805 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 4.5 total cpu time spent up to now is 7.3 secs total energy = -353.19747470 Ry Harris-Foulkes estimate = -354.08684684 Ry estimated scf accuracy < 1.95181677 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 3.4 total cpu time spent up to now is 9.2 secs total energy = -353.42862217 Ry Harris-Foulkes estimate = -353.46431781 Ry estimated scf accuracy < 0.10541093 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 4.8 total cpu time spent up to now is 12.1 secs total energy = -353.57353626 Ry Harris-Foulkes estimate = -353.58749222 Ry estimated scf accuracy < 0.04400183 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.5 secs total energy = -353.57361422 Ry Harris-Foulkes estimate = -353.57585086 Ry estimated scf accuracy < 0.01110274 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15.6 secs total energy = -353.57580715 Ry Harris-Foulkes estimate = -353.57625189 Ry estimated scf accuracy < 0.00119373 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 5.5 total cpu time spent up to now is 18.1 secs total energy = -353.57593172 Ry Harris-Foulkes estimate = -353.57602384 Ry estimated scf accuracy < 0.00026506 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19.9 secs total energy = -353.57593457 Ry Harris-Foulkes estimate = -353.57596712 Ry estimated scf accuracy < 0.00006238 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.7 total cpu time spent up to now is 22.3 secs total energy = -353.57596629 Ry Harris-Foulkes estimate = -353.57597322 Ry estimated scf accuracy < 0.00001909 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 1.8 total cpu time spent up to now is 23.8 secs total energy = -353.57596531 Ry Harris-Foulkes estimate = -353.57596815 Ry estimated scf accuracy < 0.00000614 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.2 total cpu time spent up to now is 25.9 secs total energy = -353.57596780 Ry Harris-Foulkes estimate = -353.57596845 Ry estimated scf accuracy < 0.00000122 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 3.4 total cpu time spent up to now is 27.9 secs total energy = -353.57596810 Ry Harris-Foulkes estimate = -353.57596811 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 4.2 total cpu time spent up to now is 30.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3281 PWs) bands (ev): -68.2680 -68.2680 -68.2649 -68.2649 -35.2087 -35.2087 -35.1950 -35.1950 -34.9296 -34.9296 -34.9106 -34.9106 -34.9072 -34.9072 -34.9067 -34.9067 -13.9543 -13.9543 -13.5425 -13.5425 -12.0231 -12.0231 -2.1711 -2.1711 -1.5104 -1.5104 2.7330 2.7330 3.5126 3.5126 3.5347 3.5347 3.6383 3.6383 3.6618 3.6618 4.0352 4.0352 4.0596 4.0596 7.7378 7.7378 10.7184 10.7184 12.5053 12.5053 14.4473 14.4473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1334 ( 3270 PWs) bands (ev): -68.2680 -68.2680 -68.2648 -68.2648 -35.2086 -35.2086 -35.1951 -35.1951 -34.9295 -34.9295 -34.9105 -34.9105 -34.9073 -34.9073 -34.9068 -34.9068 -13.9137 -13.9137 -13.6011 -13.6011 -12.0003 -12.0003 -2.4591 -2.4591 -1.0943 -1.0943 2.4727 2.4727 3.4804 3.4804 3.5026 3.5026 3.6894 3.6894 3.7130 3.7130 4.0160 4.0160 4.0403 4.0403 8.3144 8.3144 10.0233 10.0233 12.4980 12.4980 14.7036 14.7036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3261 PWs) bands (ev): -68.2675 -68.2675 -68.2645 -68.2645 -35.2098 -35.2098 -35.1972 -35.1972 -34.9297 -34.9297 -34.9142 -34.9142 -34.9103 -34.9103 -34.9070 -34.9070 -13.8899 -13.8899 -13.5016 -13.5016 -11.9610 -11.9610 -2.1056 -2.1056 -1.4524 -1.4524 2.6219 2.6219 3.1655 3.1655 3.4244 3.4244 3.4363 3.4363 3.5270 3.5270 3.6172 3.6172 3.9799 3.9799 8.2560 8.2560 11.1263 11.1263 12.9286 12.9286 14.6356 14.6356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1334 ( 3258 PWs) bands (ev): -68.2675 -68.2675 -68.2645 -68.2645 -35.2098 -35.2098 -35.1972 -35.1972 -34.9296 -34.9296 -34.9142 -34.9142 -34.9103 -34.9103 -34.9070 -34.9070 -13.8539 -13.8539 -13.5526 -13.5526 -11.9421 -11.9421 -2.3549 -2.3549 -1.0927 -1.0927 2.3334 2.3334 3.1314 3.1314 3.4438 3.4438 3.4994 3.4994 3.5942 3.5942 3.6166 3.6166 3.9861 3.9861 8.6646 8.6646 10.4786 10.4786 12.9619 12.9619 14.8734 14.8734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 3278 PWs) bands (ev): -68.2662 -68.2662 -68.2637 -68.2637 -35.2129 -35.2129 -35.2030 -35.2030 -34.9312 -34.9312 -34.9224 -34.9224 -34.9177 -34.9177 -34.9079 -34.9079 -13.7210 -13.7210 -13.3987 -13.3987 -11.7966 -11.7966 -1.9346 -1.9346 -1.3065 -1.3065 2.0693 2.0693 2.4373 2.4373 2.4979 2.4979 3.2234 3.2234 3.2386 3.2386 3.5104 3.5104 3.8131 3.8131 9.2448 9.2448 11.9941 11.9941 13.8675 13.8675 14.5819 14.5819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1334 ( 3277 PWs) bands (ev): -68.2662 -68.2662 -68.2637 -68.2637 -35.2129 -35.2129 -35.2030 -35.2030 -34.9312 -34.9312 -34.9223 -34.9223 -34.9177 -34.9177 -34.9080 -34.9080 -13.6965 -13.6965 -13.4313 -13.4313 -11.7866 -11.7866 -2.0684 -2.0684 -1.1094 -1.1094 1.7970 1.7970 2.3559 2.3559 2.7018 2.7018 3.2804 3.2804 3.3438 3.3438 3.4261 3.4261 3.8491 3.8491 9.3487 9.3487 11.4783 11.4783 14.0245 14.0245 15.0944 15.0944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3268 PWs) bands (ev): -68.2647 -68.2647 -68.2629 -68.2629 -35.2165 -35.2165 -35.2100 -35.2100 -34.9362 -34.9362 -34.9321 -34.9321 -34.9209 -34.9209 -34.9096 -34.9096 -13.5136 -13.5136 -13.2872 -13.2872 -11.5958 -11.5958 -1.7321 -1.7321 -1.1389 -1.1389 1.1718 1.1718 1.6602 1.6602 1.8830 1.8830 3.0286 3.0286 3.1630 3.1630 3.3812 3.3812 3.6314 3.6314 10.2417 10.2417 12.7082 12.7082 13.5237 13.5237 14.5983 14.5983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1334 ( 3271 PWs) bands (ev): -68.2647 -68.2647 -68.2629 -68.2629 -35.2165 -35.2165 -35.2101 -35.2101 -34.9362 -34.9362 -34.9321 -34.9321 -34.9209 -34.9209 -34.9096 -34.9096 -13.5028 -13.5028 -13.3001 -13.3001 -11.5935 -11.5935 -1.6899 -1.6899 -1.1760 -1.1760 1.0631 1.0631 1.6247 1.6247 1.9728 1.9728 3.0862 3.0862 3.2606 3.2606 3.2674 3.2674 3.6896 3.6896 10.0837 10.0837 12.3424 12.3424 14.1865 14.1865 14.8921 14.8921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3290 PWs) bands (ev): -68.2636 -68.2636 -68.2625 -68.2625 -35.2186 -35.2186 -35.2154 -35.2154 -34.9406 -34.9406 -34.9391 -34.9391 -34.9206 -34.9206 -34.9110 -34.9110 -13.3594 -13.3594 -13.2272 -13.2272 -11.4555 -11.4555 -1.6002 -1.6002 -1.0160 -1.0160 0.5785 0.5785 1.2120 1.2120 1.5428 1.5428 2.9052 2.9052 3.1653 3.1653 3.2967 3.2967 3.5168 3.5168 11.1970 11.1970 12.3729 12.3729 12.9717 12.9717 14.5958 14.5958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1334 ( 3294 PWs) bands (ev): -68.2636 -68.2636 -68.2625 -68.2625 -35.2186 -35.2186 -35.2154 -35.2154 -34.9407 -34.9407 -34.9391 -34.9391 -34.9206 -34.9206 -34.9110 -34.9110 -13.3584 -13.3584 -13.2281 -13.2281 -11.4560 -11.4560 -1.4405 -1.4405 -1.2222 -1.2222 0.6426 0.6426 1.1904 1.1904 1.5235 1.5235 2.9572 2.9572 3.1793 3.1793 3.2134 3.2134 3.5831 3.5831 10.8127 10.8127 12.5038 12.5038 13.4419 13.4419 15.1282 15.1283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3273 PWs) bands (ev): -68.2666 -68.2666 -68.2640 -68.2640 -35.2120 -35.2120 -35.2012 -35.2012 -34.9304 -34.9304 -34.9200 -34.9200 -34.9157 -34.9157 -34.9078 -34.9078 -13.7732 -13.7732 -13.4296 -13.4296 -11.8475 -11.8475 -1.9864 -1.9864 -1.3509 -1.3509 2.3289 2.3289 2.6712 2.6712 2.7279 2.7279 3.1373 3.1373 3.4405 3.4405 3.4899 3.4899 3.8133 3.8133 8.9791 8.9791 11.7760 11.7760 13.6243 13.6243 14.8890 14.8890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1334 ( 3274 PWs) bands (ev): -68.2666 -68.2666 -68.2640 -68.2640 -35.2120 -35.2120 -35.2012 -35.2012 -34.9303 -34.9303 -34.9200 -34.9200 -34.9157 -34.9157 -34.9078 -34.9078 -13.7449 -13.7449 -13.4681 -13.4681 -11.8347 -11.8347 -2.1661 -2.1661 -1.0927 -1.0927 2.0295 2.0295 2.6462 2.6462 2.8853 2.8853 3.2143 3.2143 3.3963 3.3963 3.5561 3.5561 3.7969 3.7969 9.2139 9.2139 11.1883 11.1883 13.7094 13.7094 15.1584 15.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3277 PWs) bands (ev): -68.2652 -68.2652 -68.2632 -68.2632 -35.2153 -35.2153 -35.2076 -35.2076 -34.9336 -34.9336 -34.9286 -34.9286 -34.9209 -34.9209 -34.9096 -34.9096 -13.5845 -13.5845 -13.3223 -13.3223 -11.6633 -11.6633 -1.7917 -1.7917 -1.1986 -1.1986 1.6391 1.6391 1.9345 1.9345 2.0737 2.0737 2.9109 2.9109 3.1939 3.1939 3.3860 3.3860 3.5672 3.5672 9.9265 9.9265 12.6494 12.6494 14.0263 14.0263 14.5933 14.5933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1334 ( 3283 PWs) bands (ev): -68.2652 -68.2652 -68.2632 -68.2632 -35.2153 -35.2153 -35.2076 -35.2076 -34.9335 -34.9335 -34.9286 -34.9286 -34.9210 -34.9210 -34.9096 -34.9096 -13.5685 -13.5685 -13.3424 -13.3424 -11.6584 -11.6584 -1.8349 -1.8349 -1.1279 -1.1279 1.4231 1.4231 1.9626 1.9626 2.1823 2.1823 2.9893 2.9893 3.2374 3.2374 3.3445 3.3445 3.5702 3.5702 9.9112 9.9112 12.1762 12.1762 14.6234 14.6234 14.8767 14.8767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3276 PWs) bands (ev): -68.2639 -68.2639 -68.2626 -68.2626 -35.2181 -35.2181 -35.2137 -35.2137 -34.9391 -34.9391 -34.9362 -34.9362 -34.9217 -34.9217 -34.9117 -34.9117 -13.4010 -13.4010 -13.2381 -13.2381 -11.4894 -11.4894 -1.6041 -1.6041 -1.0651 -1.0651 0.8970 0.8970 1.4204 1.4204 1.6734 1.6734 2.7114 2.7114 2.9598 2.9598 3.3271 3.3271 3.4114 3.4114 10.8743 10.8743 13.0089 13.0089 13.2542 13.2542 14.9075 14.9075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1334 ( 3286 PWs) bands (ev): -68.2639 -68.2639 -68.2626 -68.2626 -35.2181 -35.2181 -35.2138 -35.2138 -34.9391 -34.9391 -34.9363 -34.9363 -34.9217 -34.9217 -34.9118 -34.9118 -13.3963 -13.3963 -13.2433 -13.2433 -11.4891 -11.4891 -1.4939 -1.4939 -1.1979 -1.1979 0.8665 0.8665 1.4377 1.4377 1.6887 1.6887 2.7882 2.7882 2.9459 2.9459 3.3030 3.3030 3.4144 3.4144 10.6754 10.6754 12.7236 12.7236 13.9958 13.9958 15.1611 15.1611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3288 PWs) bands (ev): -68.2633 -68.2633 -68.2624 -68.2624 -35.2190 -35.2190 -35.2166 -35.2166 -34.9416 -34.9416 -34.9394 -34.9394 -34.9213 -34.9213 -34.9128 -34.9128 -13.3160 -13.3160 -13.2154 -13.2154 -11.4172 -11.4172 -1.5243 -1.5243 -1.0087 -1.0087 0.6017 0.6017 1.2221 1.2221 1.5384 1.5384 2.6227 2.6227 2.8760 2.8760 3.2740 3.2740 3.3965 3.3965 11.6636 11.6636 12.1488 12.1488 13.3691 13.3691 14.8125 14.8125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1334 ( 3283 PWs) bands (ev): -68.2633 -68.2633 -68.2624 -68.2624 -35.2189 -35.2189 -35.2166 -35.2166 -34.9416 -34.9416 -34.9393 -34.9393 -34.9213 -34.9213 -34.9128 -34.9128 -13.3157 -13.3157 -13.2155 -13.2155 -11.4175 -11.4175 -1.4191 -1.4191 -1.1665 -1.1665 0.7212 0.7212 1.2068 1.2068 1.4934 1.4934 2.6772 2.6772 2.8454 2.8454 3.2655 3.2655 3.3689 3.3689 11.2957 11.2957 12.4676 12.4676 13.7350 13.7350 15.0556 15.0556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3273 PWs) bands (ev): -68.2640 -68.2640 -68.2626 -68.2626 -35.2179 -35.2179 -35.2130 -35.2130 -34.9377 -34.9377 -34.9346 -34.9346 -34.9227 -34.9227 -34.9128 -34.9128 -13.4181 -13.4181 -13.2427 -13.2427 -11.5028 -11.5028 -1.5917 -1.5917 -1.0933 -1.0933 1.3183 1.3183 1.4068 1.4068 1.8023 1.8023 2.4401 2.4401 2.8920 2.8920 3.0674 3.0674 3.4338 3.4338 10.7871 10.7871 13.4320 13.4320 13.5555 13.5555 15.3690 15.3690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1334 ( 3283 PWs) bands (ev): -68.2640 -68.2640 -68.2626 -68.2626 -35.2179 -35.2179 -35.2130 -35.2130 -34.9378 -34.9378 -34.9347 -34.9347 -34.9228 -34.9228 -34.9128 -34.9128 -13.4104 -13.4104 -13.2515 -13.2515 -11.5016 -11.5016 -1.5627 -1.5627 -1.1340 -1.1340 1.1842 1.1842 1.5589 1.5589 1.8128 1.8128 2.4834 2.4834 2.9190 2.9190 3.0428 3.0428 3.3691 3.3691 10.7535 10.7535 12.8885 12.8885 14.4473 14.4473 15.2254 15.2254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3303 PWs) bands (ev): -68.2631 -68.2631 -68.2624 -68.2624 -35.2192 -35.2192 -35.2169 -35.2169 -34.9417 -34.9417 -34.9380 -34.9380 -34.9225 -34.9225 -34.9158 -34.9158 -13.2910 -13.2910 -13.2069 -13.2069 -11.3925 -11.3925 -1.4053 -1.4053 -1.0599 -1.0599 0.9570 0.9570 1.3559 1.3559 1.6485 1.6485 2.0927 2.0927 2.5270 2.5270 2.8104 2.8104 3.4621 3.4621 11.6806 11.6806 12.7007 12.7007 14.1636 14.1636 15.0752 15.0752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1334 ( 3296 PWs) bands (ev): -68.2631 -68.2631 -68.2624 -68.2624 -35.2192 -35.2192 -35.2169 -35.2169 -34.9417 -34.9417 -34.9380 -34.9380 -34.9226 -34.9226 -34.9158 -34.9158 -13.2898 -13.2898 -13.2081 -13.2081 -11.3926 -11.3926 -1.3275 -1.3275 -1.1729 -1.1729 0.9841 0.9841 1.4860 1.4860 1.5634 1.5634 2.2149 2.2149 2.4547 2.4547 2.7743 2.7743 3.3840 3.3840 11.5884 11.5884 12.8617 12.8617 14.4879 14.4879 15.0449 15.0450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3315 PWs) bands (ev): -68.2625 -68.2625 -68.2625 -68.2625 -35.2194 -35.2194 -35.2183 -35.2183 -34.9428 -34.9428 -34.9383 -34.9383 -34.9221 -34.9221 -34.9187 -34.9187 -13.2215 -13.2215 -13.2210 -13.2210 -11.3533 -11.3533 -1.1889 -1.1889 -1.1875 -1.1875 1.3122 1.3122 1.3134 1.3134 1.4920 1.4920 1.8171 1.8171 2.3883 2.3883 2.3924 2.3924 3.4926 3.4926 12.3702 12.3702 12.3729 12.3729 14.4517 14.4517 15.1832 15.1832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1334 ( 3297 PWs) bands (ev): -68.2625 -68.2625 -68.2625 -68.2625 -35.2194 -35.2194 -35.2182 -35.2182 -34.9428 -34.9428 -34.9383 -34.9383 -34.9220 -34.9220 -34.9186 -34.9186 -13.2214 -13.2214 -13.2209 -13.2209 -11.3533 -11.3533 -1.2058 -1.2058 -1.2043 -1.2043 1.3466 1.3466 1.4490 1.4490 1.4508 1.4508 2.0452 2.0452 2.2498 2.2498 2.2550 2.2550 3.3971 3.3971 12.4755 12.4755 12.4779 12.4779 14.5098 14.5098 15.1968 15.1968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1334 ( 3258 PWs) bands (ev): -68.2675 -68.2675 -68.2645 -68.2645 -35.2098 -35.2098 -35.1972 -35.1972 -34.9296 -34.9296 -34.9142 -34.9142 -34.9103 -34.9103 -34.9071 -34.9071 -13.8538 -13.8538 -13.5527 -13.5527 -11.9420 -11.9420 -2.3575 -2.3575 -1.0899 -1.0899 2.3440 2.3440 3.1714 3.1714 3.4064 3.4064 3.4397 3.4397 3.6097 3.6097 3.6658 3.6658 3.9575 3.9575 8.6914 8.6914 10.4657 10.4657 12.9493 12.9493 14.8838 14.8838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1334 ( 3277 PWs) bands (ev): -68.2662 -68.2662 -68.2637 -68.2637 -35.2129 -35.2129 -35.2030 -35.2030 -34.9311 -34.9311 -34.9224 -34.9224 -34.9178 -34.9178 -34.9080 -34.9080 -13.6957 -13.6957 -13.4324 -13.4324 -11.7860 -11.7860 -2.0904 -2.0904 -1.0871 -1.0871 1.8767 1.8767 2.4219 2.4219 2.6077 2.6077 3.2315 3.2315 3.2535 3.2535 3.5093 3.5093 3.8135 3.8135 9.4806 9.4806 11.4004 11.4004 13.9308 13.9308 15.1011 15.1011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1334 ( 3271 PWs) bands (ev): -68.2647 -68.2647 -68.2629 -68.2629 -35.2165 -35.2165 -35.2101 -35.2101 -34.9362 -34.9362 -34.9321 -34.9321 -34.9209 -34.9209 -34.9096 -34.9096 -13.5003 -13.5003 -13.3033 -13.3033 -11.5923 -11.5923 -1.7666 -1.7666 -1.1053 -1.1053 1.2209 1.2209 1.6615 1.6615 1.8314 1.8314 3.0527 3.0527 3.1610 3.1610 3.3251 3.3251 3.6640 3.6640 10.3278 10.3278 12.1731 12.1731 14.2366 14.2366 14.6524 14.6524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1334 ( 3294 PWs) bands (ev): -68.2636 -68.2636 -68.2625 -68.2625 -35.2186 -35.2186 -35.2154 -35.2154 -34.9406 -34.9406 -34.9391 -34.9391 -34.9206 -34.9206 -34.9110 -34.9110 -13.3559 -13.3559 -13.2309 -13.2309 -11.4553 -11.4553 -1.5299 -1.5299 -1.1408 -1.1408 0.7361 0.7361 1.1961 1.1961 1.4518 1.4518 2.9459 2.9459 3.1678 3.1678 3.1997 3.1997 3.5741 3.5741 11.0092 11.0092 12.3401 12.3401 13.4611 13.4611 14.7638 14.7638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1334 ( 3283 PWs) bands (ev): -68.2652 -68.2652 -68.2632 -68.2632 -35.2153 -35.2153 -35.2076 -35.2076 -34.9335 -34.9335 -34.9286 -34.9286 -34.9209 -34.9209 -34.9097 -34.9097 -13.5675 -13.5675 -13.3437 -13.3437 -11.6578 -11.6578 -1.8636 -1.8636 -1.1007 -1.1007 1.5181 1.5181 1.9483 1.9483 2.1424 2.1424 2.9406 2.9406 3.1998 3.1998 3.3892 3.3892 3.5446 3.5446 10.0234 10.0234 12.1009 12.1009 14.5370 14.5370 14.9060 14.9060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1334 ( 3286 PWs) bands (ev): -68.2639 -68.2639 -68.2626 -68.2626 -35.2181 -35.2181 -35.2138 -35.2138 -34.9391 -34.9391 -34.9363 -34.9363 -34.9217 -34.9217 -34.9118 -34.9118 -13.3939 -13.3939 -13.2462 -13.2462 -11.4882 -11.4882 -1.5799 -1.5799 -1.1188 -1.1188 1.0081 1.0081 1.3805 1.3805 1.6470 1.6470 2.7325 2.7325 2.9553 2.9553 3.3038 3.3038 3.3930 3.3930 10.8689 10.8689 12.5747 12.5747 14.0001 14.0001 14.9324 14.9324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1334 ( 3296 PWs) bands (ev): -68.2631 -68.2631 -68.2624 -68.2624 -35.2192 -35.2192 -35.2169 -35.2169 -34.9417 -34.9417 -34.9380 -34.9380 -34.9225 -34.9225 -34.9158 -34.9158 -13.2888 -13.2888 -13.2091 -13.2091 -11.3924 -11.3924 -1.3644 -1.3644 -1.1376 -1.1376 1.0667 1.0667 1.3002 1.3002 1.7333 1.7333 2.1050 2.1050 2.5011 2.5011 2.7715 2.7715 3.3798 3.3798 11.6575 11.6575 12.7920 12.7920 14.5035 14.5035 15.1097 15.1098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9348 ev ! total energy = -353.57596814 Ry Harris-Foulkes estimate = -353.57596814 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.28735547 Ry hartree contribution = 149.41598992 Ry xc contribution = -59.40391379 Ry ewald contribution = -165.30068880 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Mg2H2O3.save init_run : 0.83s CPU 0.91s WALL ( 1 calls) electrons : 28.18s CPU 28.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.48s CPU 0.53s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.98s CPU 25.69s WALL ( 13 calls) sum_band : 3.01s CPU 3.04s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 0.09s CPU 0.10s WALL ( 14 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 837 calls) cegterg : 24.52s CPU 25.13s WALL ( 403 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.15s WALL ( 403 calls) addusdens : 0.08s CPU 0.07s WALL ( 13 calls) Called by *egterg: h_psi : 13.38s CPU 13.80s WALL ( 1886 calls) s_psi : 0.33s CPU 0.35s WALL ( 1886 calls) g_psi : 0.05s CPU 0.04s WALL ( 1452 calls) cdiaghg : 8.98s CPU 9.07s WALL ( 1855 calls) cegterg:over : 0.69s CPU 0.74s WALL ( 1452 calls) cegterg:upda : 0.56s CPU 0.59s WALL ( 1452 calls) cegterg:last : 0.25s CPU 0.24s WALL ( 403 calls) cdiaghg:chol : 0.47s CPU 0.48s WALL ( 1855 calls) cdiaghg:inve : 0.31s CPU 0.31s WALL ( 1855 calls) cdiaghg:para : 0.57s CPU 0.51s WALL ( 3710 calls) Called by h_psi: h_psi:vloc : 12.26s CPU 12.62s WALL ( 1886 calls) h_psi:vnl : 1.10s CPU 1.14s WALL ( 1886 calls) add_vuspsi : 0.37s CPU 0.43s WALL ( 1886 calls) General routines calbec : 0.93s CPU 0.93s WALL ( 2289 calls) fft : 0.09s CPU 0.09s WALL ( 418 calls) ffts : 0.01s CPU 0.01s WALL ( 108 calls) fftw : 13.66s CPU 13.95s WALL ( 246632 calls) interpolate : 0.04s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 6.46s CPU 6.49s WALL ( 247158 calls) PWSCF : 30.78s CPU 32.50s WALL This run was terminated on: 18:55:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=