Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:22:27 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 59 36 10 3225 1535 238 Max 60 37 11 3230 1557 245 Sum 2145 1313 373 116217 55567 8631 bravais-lattice index = 14 lattice parameter (alat) = 8.3524 a.u. unit-cell volume = 908.2709 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 8.352400 celldm(2)= 1.000000 celldm(3)= 1.558768 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.558768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.641532 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 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 Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1603830), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3207661), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1603830), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3207661), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1603830), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3207661), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1603830), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3207661), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1603830), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3207661), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1603830), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3207661), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1603830), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3207661), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1603830), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3207661), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1603830), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3207661), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1603830), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3207661), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 116217 G-vectors FFT dimensions: ( 54, 54, 81) Smooth grid: 55567 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 420, 62) NL pseudopotentials 0.53 Mb ( 210, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3230) G-vector shells 0.01 Mb ( 1582) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 420, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.99619, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 62.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 4.4 total cpu time spent up to now is 15.7 secs total energy = -461.91682188 Ry Harris-Foulkes estimate = -461.95945963 Ry estimated scf accuracy < 0.08320847 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 3.6 total cpu time spent up to now is 21.2 secs total energy = -461.92066064 Ry Harris-Foulkes estimate = -461.94688561 Ry estimated scf accuracy < 0.04574167 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26.4 secs total energy = -461.93053156 Ry Harris-Foulkes estimate = -461.94291863 Ry estimated scf accuracy < 0.03071631 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 2.5 total cpu time spent up to now is 31.0 secs total energy = -461.93653627 Ry Harris-Foulkes estimate = -461.93700113 Ry estimated scf accuracy < 0.00118350 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 4.0 total cpu time spent up to now is 36.9 secs total energy = -461.93681246 Ry Harris-Foulkes estimate = -461.93685057 Ry estimated scf accuracy < 0.00007597 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.5 total cpu time spent up to now is 41.9 secs total energy = -461.93683369 Ry Harris-Foulkes estimate = -461.93683415 Ry estimated scf accuracy < 0.00000250 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 3.6 total cpu time spent up to now is 47.6 secs total energy = -461.93683448 Ry Harris-Foulkes estimate = -461.93683448 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 2.8 total cpu time spent up to now is 52.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6915 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3478 -35.3478 -35.3470 -35.3470 -35.0599 -35.0599 -35.0592 -35.0592 -35.0591 -35.0591 -35.0583 -35.0583 -2.4671 -2.4671 -1.1481 -1.1481 2.1186 2.1186 2.4386 2.4386 2.5750 2.5750 2.6010 2.6010 2.8127 2.8127 3.4359 3.4359 3.7469 3.7469 3.7566 3.7566 4.0296 4.0296 4.1830 4.1830 4.6196 4.6196 6.0545 6.0545 6.2727 6.2727 6.8509 6.8509 8.2858 8.2858 8.7343 8.7343 9.1162 9.1162 9.8976 9.8976 10.0779 10.0779 11.4186 11.4187 11.5934 11.5934 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 0.0054 0.0054 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 0.1604 ( 6984 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3479 -35.3479 -35.3471 -35.3471 -35.0600 -35.0600 -35.0593 -35.0593 -35.0591 -35.0591 -35.0584 -35.0584 -2.3192 -2.3192 -1.4080 -1.4080 2.0909 2.0909 2.5127 2.5127 2.5751 2.5751 2.5862 2.5862 2.7775 2.7775 3.5217 3.5217 3.7492 3.7492 3.7608 3.7608 4.1836 4.1836 4.3356 4.3356 4.6237 4.6237 6.2890 6.2890 6.3454 6.3454 6.5047 6.5047 8.1519 8.1519 8.4381 8.4381 8.7841 8.7841 9.8915 9.8915 10.1860 10.1860 11.2378 11.2378 11.9014 11.9014 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3208 ( 6976 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3479 -35.3479 -35.3471 -35.3471 -35.0600 -35.0600 -35.0593 -35.0593 -35.0591 -35.0591 -35.0584 -35.0584 -1.9166 -1.9166 -1.9127 -1.9127 2.0827 2.0827 2.5584 2.5584 2.5718 2.5718 2.5751 2.5751 2.7450 2.7450 3.5659 3.5659 3.7524 3.7524 3.7643 3.7643 4.1843 4.1843 4.6092 4.6092 4.8894 4.8894 5.7710 5.7710 6.7028 6.7028 6.9081 6.9081 7.5010 7.5010 7.7410 7.7410 9.3412 9.3412 9.5603 9.5603 10.4573 10.4573 10.6816 10.6816 11.4097 11.4097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 6939 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3478 -35.3478 -35.3471 -35.3471 -35.0599 -35.0599 -35.0594 -35.0594 -35.0590 -35.0590 -35.0584 -35.0584 -2.3101 -2.3101 -1.1189 -1.1189 2.2840 2.2840 2.5232 2.5232 2.5877 2.5877 2.6526 2.6526 2.8455 2.8455 3.4360 3.4360 3.6468 3.6468 3.7340 3.7340 4.0617 4.0617 4.1152 4.1152 4.3643 4.3643 4.9691 4.9691 6.4816 6.4816 7.0558 7.0558 7.2476 7.2476 8.8937 8.8937 9.5955 9.5955 9.6761 9.6761 10.7994 10.7994 11.6193 11.6193 11.8453 11.8454 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 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 0.1667 0.1604 ( 6946 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3479 -35.3479 -35.3471 -35.3471 -35.0599 -35.0599 -35.0594 -35.0594 -35.0590 -35.0590 -35.0584 -35.0584 -2.1710 -2.1710 -1.3418 -1.3418 2.2176 2.2176 2.5388 2.5388 2.6134 2.6134 2.6578 2.6578 2.8091 2.8091 3.4725 3.4725 3.6564 3.6564 3.7132 3.7132 4.0939 4.0939 4.2857 4.2857 4.3879 4.3879 5.3802 5.3802 6.1206 6.1206 6.7087 6.7087 7.7600 7.7600 8.4102 8.4102 9.3749 9.3749 9.8534 9.8534 11.1179 11.1179 11.4488 11.4488 12.0728 12.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3208 ( 6950 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3478 -35.3478 -35.3471 -35.3471 -35.0599 -35.0599 -35.0594 -35.0594 -35.0590 -35.0590 -35.0584 -35.0584 -1.8022 -1.8022 -1.7895 -1.7895 2.1884 2.1884 2.5076 2.5076 2.6286 2.6286 2.6855 2.6855 2.7753 2.7753 3.5058 3.5058 3.6609 3.6609 3.7096 3.7096 4.0981 4.0981 4.3582 4.3582 4.5963 4.5963 5.4695 5.4695 6.2287 6.2287 7.0944 7.0944 7.2092 7.2092 7.7503 7.7503 9.8527 9.8527 9.9268 9.9268 10.9386 10.9386 11.6143 11.6143 11.6453 11.6453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 6958 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3477 -35.3477 -35.3473 -35.3473 -35.0599 -35.0599 -35.0596 -35.0596 -35.0589 -35.0589 -35.0585 -35.0585 -1.8913 -1.8913 -1.1317 -1.1317 2.4467 2.4467 2.7284 2.7284 2.7496 2.7496 2.8328 2.8328 3.0443 3.0443 3.1522 3.1522 3.3826 3.3826 3.6845 3.6845 3.8729 3.8729 3.9067 3.9067 4.1511 4.1511 4.2999 4.2999 5.8398 5.8398 6.3546 6.3546 7.1708 7.1708 8.6565 8.6565 9.7678 9.7678 10.4387 10.4387 11.3785 11.3785 11.8921 11.8921 12.3705 12.3705 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 0.6203 0.6203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1604 ( 6951 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3477 -35.3477 -35.3473 -35.3473 -35.0599 -35.0599 -35.0596 -35.0596 -35.0589 -35.0589 -35.0585 -35.0585 -1.7867 -1.7867 -1.2465 -1.2465 2.4124 2.4124 2.5596 2.5596 2.7725 2.7725 2.8552 2.8552 2.9804 2.9804 3.2452 3.2452 3.4208 3.4208 3.6162 3.6162 3.8069 3.8069 3.9037 3.9037 3.9817 3.9817 4.5789 4.5789 5.7325 5.7325 7.2834 7.2834 7.3649 7.3649 8.4504 8.4504 9.3538 9.3538 10.1554 10.1554 11.4315 11.4315 11.6119 11.6120 11.8118 11.8118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3208 ( 6946 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3477 -35.3477 -35.3473 -35.3473 -35.0599 -35.0599 -35.0596 -35.0596 -35.0588 -35.0588 -35.0585 -35.0585 -1.5394 -1.5394 -1.5053 -1.5053 2.3624 2.3624 2.4461 2.4461 2.7818 2.7818 2.8945 2.8945 2.9303 2.9303 3.3996 3.3996 3.4259 3.4259 3.5498 3.5498 3.7822 3.7822 3.9001 3.9001 4.0059 4.0059 4.2460 4.2460 6.8467 6.8467 7.1428 7.1428 7.7567 7.7567 8.0218 8.0218 9.5755 9.5755 9.8465 9.8465 10.6266 10.6266 11.0772 11.0772 11.8296 11.8296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6920 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3475 -35.3475 -35.3475 -35.3475 -35.0597 -35.0597 -35.0597 -35.0597 -35.0587 -35.0587 -35.0587 -35.0587 -1.4011 -1.4011 -1.4011 -1.4011 2.5246 2.5246 2.5246 2.5246 2.9193 2.9193 2.9193 2.9193 3.1950 3.1950 3.1950 3.1950 3.4251 3.4251 3.4251 3.4251 3.6984 3.6984 3.6984 3.6984 4.3224 4.3224 4.3224 4.3224 5.4692 5.4692 5.4692 5.4692 7.9926 7.9926 7.9926 7.9926 10.4672 10.4672 10.4672 10.4672 11.7066 11.7066 11.7066 11.7066 12.4498 12.4498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1604 ( 6934 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3475 -35.3475 -35.3475 -35.3475 -35.0597 -35.0597 -35.0597 -35.0597 -35.0587 -35.0587 -35.0587 -35.0587 -1.3812 -1.3812 -1.3812 -1.3812 2.4807 2.4807 2.4807 2.4807 2.9108 2.9108 2.9108 2.9108 3.2017 3.2017 3.2017 3.2017 3.3835 3.3835 3.3835 3.3835 3.6739 3.6739 3.6739 3.6739 3.9564 3.9564 3.9564 3.9564 6.3524 6.3524 6.3524 6.3524 8.0663 8.0663 8.0663 8.0663 10.0805 10.0805 10.0805 10.0805 11.1058 11.1058 11.1058 11.1058 11.8347 11.8347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3208 ( 6948 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3475 -35.3475 -35.3475 -35.3475 -35.0597 -35.0597 -35.0597 -35.0597 -35.0587 -35.0587 -35.0587 -35.0587 -1.3607 -1.3607 -1.3607 -1.3607 2.4261 2.4261 2.4261 2.4261 2.9011 2.9011 2.9011 2.9011 3.2261 3.2261 3.2261 3.2261 3.3035 3.3035 3.3035 3.3035 3.6318 3.6318 3.6318 3.6318 3.8258 3.8258 3.8258 3.8258 7.3547 7.3547 7.3547 7.3547 8.1717 8.1717 8.1717 8.1717 9.0683 9.0683 9.0683 9.0683 11.3317 11.3317 11.3317 11.3317 11.4402 11.4402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 6929 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3478 -35.3478 -35.3471 -35.3471 -35.0599 -35.0599 -35.0594 -35.0594 -35.0590 -35.0590 -35.0584 -35.0584 -2.1585 -2.1585 -1.0843 -1.0843 2.3902 2.3902 2.4684 2.4684 2.6359 2.6359 2.7940 2.7940 2.9348 2.9348 3.4171 3.4171 3.5808 3.5808 3.7349 3.7349 4.0123 4.0123 4.0809 4.0809 4.1224 4.1224 4.9644 4.9644 5.7011 5.7011 6.9238 6.9238 7.4130 7.4130 7.7864 7.7864 10.2868 10.2868 10.3558 10.3558 10.4381 10.4381 11.8509 11.8509 12.2241 12.2241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1604 ( 6941 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3478 -35.3478 -35.3472 -35.3472 -35.0599 -35.0599 -35.0594 -35.0594 -35.0590 -35.0590 -35.0584 -35.0584 -2.0286 -2.0286 -1.2765 -1.2765 2.3320 2.3320 2.4418 2.4418 2.6680 2.6680 2.8019 2.8019 2.8903 2.8903 3.4227 3.4227 3.5798 3.5798 3.7263 3.7263 3.9990 3.9990 4.1065 4.1065 4.2508 4.2508 5.5147 5.5147 5.8686 5.8686 6.1024 6.1024 7.1788 7.1788 8.2180 8.2180 10.0986 10.0986 10.6296 10.6296 11.1066 11.1066 11.3166 11.3166 12.0496 12.0496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3208 ( 6936 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3478 -35.3478 -35.3472 -35.3472 -35.0599 -35.0599 -35.0594 -35.0594 -35.0590 -35.0590 -35.0585 -35.0585 -1.6958 -1.6958 -1.6692 -1.6692 2.2975 2.2975 2.4077 2.4077 2.6829 2.6829 2.8207 2.8207 2.8481 2.8481 3.4186 3.4186 3.5995 3.5995 3.7232 3.7232 4.0063 4.0063 4.1139 4.1139 4.4693 4.4693 5.4378 5.4378 6.2600 6.2600 6.3938 6.3938 6.5907 6.5907 7.9331 7.9331 10.5570 10.5570 10.7404 10.7404 10.9484 10.9484 11.2245 11.2245 11.9420 11.9421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 6941 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3477 -35.3477 -35.3473 -35.3473 -35.0599 -35.0599 -35.0596 -35.0596 -35.0589 -35.0589 -35.0585 -35.0585 -1.7585 -1.7585 -1.0759 -1.0759 2.3491 2.3491 2.6547 2.6547 2.8242 2.8242 2.9373 2.9373 3.1340 3.1340 3.2065 3.2065 3.5038 3.5038 3.6326 3.6326 3.6690 3.6690 3.8912 3.8912 4.2302 4.2302 4.5001 4.5001 5.9183 5.9183 5.9740 5.9740 6.6713 6.6713 7.4600 7.4600 9.9673 9.9673 10.3328 10.3328 10.9856 10.9856 11.6942 11.6942 12.1479 12.1479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1604 ( 6948 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3477 -35.3477 -35.3473 -35.3473 -35.0599 -35.0599 -35.0596 -35.0596 -35.0589 -35.0589 -35.0585 -35.0585 -1.6630 -1.6630 -1.1775 -1.1775 2.3392 2.3392 2.6128 2.6128 2.8140 2.8140 2.9543 2.9543 3.0841 3.0841 3.2391 3.2391 3.4591 3.4591 3.5704 3.5704 3.6738 3.6738 3.8940 3.8940 4.0015 4.0015 4.7643 4.7643 5.7611 5.7611 6.2404 6.2404 7.0908 7.0908 7.5392 7.5392 9.8303 9.8303 10.4446 10.4446 10.8250 10.8250 11.3348 11.3348 11.8829 11.8829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3208 ( 6964 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3477 -35.3477 -35.3473 -35.3473 -35.0599 -35.0599 -35.0596 -35.0596 -35.0589 -35.0589 -35.0586 -35.0586 -1.4444 -1.4444 -1.4032 -1.4032 2.3122 2.3122 2.5827 2.5827 2.7989 2.7989 2.9659 2.9659 3.0150 3.0150 3.3469 3.3469 3.4110 3.4110 3.5396 3.5396 3.6816 3.6816 3.9080 3.9080 4.0022 4.0022 4.4436 4.4436 6.1887 6.1887 6.6031 6.6031 6.8726 6.8726 8.0725 8.0725 9.7035 9.7035 9.7939 9.7939 10.9202 10.9202 11.0450 11.0450 11.9726 11.9726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 6918 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3475 -35.3475 -35.3475 -35.3475 -35.0598 -35.0598 -35.0596 -35.0596 -35.0588 -35.0588 -35.0586 -35.0586 -1.3059 -1.3059 -1.3032 -1.3032 2.4102 2.4102 2.5041 2.5041 2.8787 2.8787 2.9212 2.9212 3.1845 3.1845 3.3329 3.3329 3.4665 3.4665 3.4731 3.4731 3.7072 3.7072 3.7269 3.7269 4.4545 4.4545 4.5059 4.5059 5.5211 5.5211 5.5669 5.5669 6.9034 6.9034 6.9182 6.9182 10.1785 10.1785 10.2600 10.2600 11.1764 11.1764 11.2195 11.2195 12.0895 12.0903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1604 ( 6944 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3475 -35.3475 -35.3475 -35.3475 -35.0598 -35.0598 -35.0596 -35.0596 -35.0588 -35.0588 -35.0586 -35.0586 -1.2902 -1.2902 -1.2875 -1.2875 2.4303 2.4303 2.5090 2.5090 2.9023 2.9023 2.9208 2.9208 3.1735 3.1735 3.2937 3.2937 3.4107 3.4107 3.4428 3.4428 3.6683 3.6683 3.7015 3.7015 4.0799 4.0799 4.1077 4.1077 6.1134 6.1134 6.2207 6.2207 7.1368 7.1368 7.1858 7.1858 9.5738 9.5738 9.6094 9.6094 11.4254 11.4254 11.4254 11.4254 12.4260 12.4260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3208 ( 6960 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3475 -35.3475 -35.3475 -35.3475 -35.0599 -35.0599 -35.0597 -35.0597 -35.0588 -35.0588 -35.0586 -35.0586 -1.2742 -1.2742 -1.2715 -1.2715 2.4589 2.4589 2.5162 2.5162 2.9184 2.9184 2.9609 2.9609 3.1119 3.1119 3.2096 3.2096 3.3153 3.3153 3.4055 3.4055 3.6239 3.6239 3.6667 3.6667 3.9391 3.9391 3.9505 3.9505 6.4727 6.4727 6.6469 6.6469 7.4393 7.4393 7.5965 7.5965 9.6616 9.6616 9.7135 9.7135 10.1745 10.1745 10.2020 10.2020 12.4721 12.4722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 6962 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3476 -35.3476 -35.3475 -35.3475 -35.0599 -35.0599 -35.0596 -35.0596 -35.0589 -35.0589 -35.0586 -35.0586 -1.4225 -1.4225 -0.9927 -0.9927 2.2467 2.2467 2.6896 2.6896 2.7846 2.7846 2.9825 2.9825 3.0841 3.0841 3.3534 3.3534 3.4950 3.4950 3.5239 3.5239 3.7013 3.7013 3.9252 3.9252 4.4864 4.4864 4.8438 4.8438 5.3549 5.3549 5.9122 5.9122 6.2720 6.2720 6.4510 6.4510 8.7198 8.7198 9.4075 9.4075 9.7017 9.7017 10.9150 10.9150 13.2891 13.2891 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 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1604 ( 6958 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3476 -35.3476 -35.3474 -35.3474 -35.0599 -35.0599 -35.0596 -35.0596 -35.0589 -35.0589 -35.0586 -35.0586 -1.3588 -1.3588 -1.0528 -1.0528 2.2750 2.2750 2.7159 2.7159 2.8269 2.8269 3.0220 3.0220 3.1000 3.1000 3.3167 3.3167 3.4925 3.4925 3.5412 3.5412 3.6911 3.6911 3.9251 3.9251 4.0027 4.0027 4.8104 4.8104 5.2930 5.2930 6.0130 6.0130 6.1857 6.1857 6.8680 6.8680 9.0807 9.0807 9.4565 9.4565 10.2634 10.2634 11.4759 11.4759 12.0405 12.0405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3208 ( 6930 PWs) bands (ev): -68.4074 -68.4074 -68.4073 -68.4073 -35.3476 -35.3476 -35.3474 -35.3474 -35.0599 -35.0599 -35.0596 -35.0596 -35.0589 -35.0589 -35.0586 -35.0586 -1.2251 -1.2251 -1.1830 -1.1830 2.3034 2.3034 2.7902 2.7902 2.8629 2.8629 3.0371 3.0371 3.1343 3.1343 3.1564 3.1564 3.4732 3.4732 3.5460 3.5460 3.6972 3.6972 3.9274 3.9274 4.0887 4.0887 4.3290 4.3290 5.1781 5.1781 5.8546 5.8546 6.4392 6.4392 7.4146 7.4146 9.4008 9.4008 9.5675 9.5675 10.9650 10.9650 11.4119 11.4119 12.1501 12.1503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 6970 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3476 -35.3476 -35.3476 -35.3476 -35.0599 -35.0599 -35.0597 -35.0597 -35.0589 -35.0589 -35.0587 -35.0587 -1.0912 -1.0912 -1.0879 -1.0879 2.3451 2.3451 2.4238 2.4238 2.8356 2.8356 2.8590 2.8590 3.1228 3.1228 3.3641 3.3641 3.5122 3.5122 3.5317 3.5317 3.7669 3.7669 3.8329 3.8329 4.9086 4.9086 4.9554 4.9554 5.6268 5.6268 5.7243 5.7243 5.8455 5.8455 5.8919 5.8919 8.6217 8.6217 8.6870 8.6870 9.7369 9.7369 9.7602 9.7602 14.4424 14.4426 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 0.9549 0.9549 0.1483 0.1483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1604 ( 6962 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3476 -35.3476 -35.3476 -35.3476 -35.0599 -35.0599 -35.0597 -35.0597 -35.0589 -35.0589 -35.0587 -35.0587 -1.0863 -1.0863 -1.0831 -1.0831 2.4110 2.4110 2.4809 2.4809 2.8682 2.8682 2.9103 2.9103 3.1436 3.1436 3.3880 3.3880 3.5205 3.5205 3.5345 3.5345 3.7400 3.7400 3.8179 3.8179 4.4331 4.4331 4.4438 4.4438 5.3771 5.3771 5.4922 5.4922 6.4002 6.4002 6.4411 6.4411 8.7382 8.7382 8.7596 8.7596 10.7728 10.7728 10.7811 10.7811 12.5240 12.5248 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 0.0040 0.0040 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3208 ( 6940 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3475 -35.3475 -35.3475 -35.3475 -35.0599 -35.0599 -35.0597 -35.0597 -35.0588 -35.0588 -35.0586 -35.0586 -1.0813 -1.0813 -1.0782 -1.0782 2.4893 2.4893 2.5456 2.5456 2.9283 2.9283 3.0233 3.0233 3.1245 3.1245 3.3883 3.3883 3.5069 3.5069 3.5379 3.5379 3.6956 3.6956 3.7506 3.7506 4.0964 4.0964 4.1341 4.1341 5.3322 5.3322 5.4686 5.4686 6.4254 6.4254 6.4909 6.4909 9.9756 9.9756 9.9787 9.9787 10.4417 10.4417 10.4632 10.4632 12.5657 12.5671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6980 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3476 -35.3476 -35.3476 -35.3476 -35.0598 -35.0598 -35.0598 -35.0598 -35.0588 -35.0588 -35.0588 -35.0588 -0.9680 -0.9680 -0.9680 -0.9680 2.3828 2.3828 2.3828 2.3828 2.8596 2.8596 2.8596 2.8596 3.0454 3.0454 3.0454 3.0454 3.5426 3.5426 3.5426 3.5426 3.9088 3.9088 3.9088 3.9088 5.2459 5.2459 5.2459 5.2459 5.5726 5.5726 5.5726 5.5726 5.7648 5.7648 5.7648 5.7648 7.9682 7.9682 7.9682 7.9682 9.1132 9.1132 9.1132 9.1132 15.2007 15.2007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1604 ( 6988 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3476 -35.3476 -35.3476 -35.3476 -35.0598 -35.0598 -35.0598 -35.0598 -35.0588 -35.0588 -35.0588 -35.0588 -0.9703 -0.9703 -0.9703 -0.9703 2.4444 2.4444 2.4444 2.4444 2.9335 2.9335 2.9335 2.9335 3.1206 3.1206 3.1206 3.1206 3.5393 3.5393 3.5393 3.5393 3.9113 3.9113 3.9113 3.9113 4.8283 4.8283 4.8283 4.8283 5.2030 5.2030 5.2030 5.2030 5.7248 5.7248 5.7248 5.7248 8.8790 8.8790 8.8790 8.8790 9.9179 9.9179 9.9179 9.9179 13.1103 13.1103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3208 ( 6960 PWs) bands (ev): -68.4074 -68.4074 -68.4074 -68.4074 -35.3476 -35.3476 -35.3476 -35.3476 -35.0598 -35.0598 -35.0598 -35.0598 -35.0588 -35.0588 -35.0588 -35.0588 -0.9725 -0.9725 -0.9725 -0.9725 2.5071 2.5071 2.5071 2.5071 3.0167 3.0167 3.0167 3.0167 3.2396 3.2396 3.2396 3.2396 3.5359 3.5359 3.5359 3.5359 3.9154 3.9154 3.9154 3.9154 4.4830 4.4830 4.4830 4.4830 4.8051 4.8051 4.8051 4.8051 5.7481 5.7481 5.7481 5.7481 10.3246 10.3246 10.3246 10.3246 11.2492 11.2492 11.2492 11.2493 11.6146 11.6146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6632 ev ! total energy = -461.93683450 Ry Harris-Foulkes estimate = -461.93683450 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -265.95569539 Ry hartree contribution = 156.58391043 Ry xc contribution = -104.42912158 Ry ewald contribution = -248.13584896 Ry smearing contrib. (-TS) = -0.00007900 Ry convergence has been achieved in 8 iterations Writing output data file MgAgSb.save init_run : 1.86s CPU 1.96s WALL ( 1 calls) electrons : 47.65s CPU 48.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.47s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 39.69s CPU 40.21s WALL ( 9 calls) sum_band : 6.96s CPU 7.01s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 1.00s CPU 1.03s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.19s WALL ( 570 calls) cegterg : 37.36s CPU 37.80s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.24s WALL ( 270 calls) addusdens : 0.88s CPU 0.88s WALL ( 9 calls) Called by *egterg: h_psi : 24.09s CPU 24.39s WALL ( 1235 calls) s_psi : 1.52s CPU 1.64s WALL ( 1235 calls) g_psi : 0.09s CPU 0.07s WALL ( 935 calls) cdiaghg : 8.34s CPU 8.37s WALL ( 1175 calls) cegterg:over : 1.44s CPU 1.48s WALL ( 935 calls) cegterg:upda : 1.32s CPU 1.33s WALL ( 935 calls) cegterg:last : 0.36s CPU 0.42s WALL ( 270 calls) cdiaghg:chol : 0.51s CPU 0.49s WALL ( 1175 calls) cdiaghg:inve : 0.29s CPU 0.31s WALL ( 1175 calls) cdiaghg:para : 0.52s CPU 0.51s WALL ( 2350 calls) Called by h_psi: h_psi:vloc : 20.27s CPU 20.62s WALL ( 1235 calls) h_psi:vnl : 3.71s CPU 3.65s WALL ( 1235 calls) add_vuspsi : 1.85s CPU 1.85s WALL ( 1235 calls) General routines calbec : 2.47s CPU 2.41s WALL ( 1505 calls) fft : 0.11s CPU 0.11s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 22.29s CPU 22.65s WALL ( 215940 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 7.66s CPU 7.83s WALL ( 216285 calls) PWSCF : 53.77s CPU 55.82s WALL This run was terminated on: 18:23:23 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=