Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:44:12 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 file Cu.rel-pbe-dn-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 48 30 8 2420 1148 182 Max 49 31 9 2431 1169 191 Sum 1757 1085 317 87359 41839 6659 bravais-lattice index = 14 lattice parameter (alat) = 7.5721 a.u. unit-cell volume = 682.2898 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 7.572132 celldm(2)= 1.000000 celldm(3)= 1.571500 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 1.571500 ) 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 0.636335 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Ge 4.00 72.64000 Ge( 1.00) Mg 10.00 24.30500 Mg( 1.00) Cu 11.00 63.54600 Cu( 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 0.1590837), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3181674), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1590837), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3181674), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1590837), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3181674), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1590837), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3181674), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1590837), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3181674), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1590837), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3181674), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1590837), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3181674), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1590837), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3181674), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1590837), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3181674), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1590837), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3181674), 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: 87359 G-vectors FFT dimensions: ( 48, 48, 75) Smooth grid: 41839 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 312, 60) NL pseudopotentials 0.30 Mb ( 156, 124) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2431) G-vector shells 0.01 Mb ( 1234) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 312, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 49.99629, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.4 secs total energy = -521.70542484 Ry Harris-Foulkes estimate = -522.03381188 Ry estimated scf accuracy < 0.41147528 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-04, avg # of iterations = 3.4 total cpu time spent up to now is 14.8 secs total energy = -521.62811196 Ry Harris-Foulkes estimate = -522.54354268 Ry estimated scf accuracy < 2.78209046 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-04, avg # of iterations = 2.9 total cpu time spent up to now is 18.9 secs total energy = -521.97311643 Ry Harris-Foulkes estimate = -521.97676773 Ry estimated scf accuracy < 0.00948912 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 4.0 total cpu time spent up to now is 23.3 secs total energy = -521.97484631 Ry Harris-Foulkes estimate = -521.97567841 Ry estimated scf accuracy < 0.00151435 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 2.2 total cpu time spent up to now is 26.9 secs total energy = -521.97508462 Ry Harris-Foulkes estimate = -521.97587979 Ry estimated scf accuracy < 0.00315143 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 30.3 secs total energy = -521.97541236 Ry Harris-Foulkes estimate = -521.97542005 Ry estimated scf accuracy < 0.00002857 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 2.5 total cpu time spent up to now is 33.9 secs total energy = -521.97541799 Ry Harris-Foulkes estimate = -521.97541828 Ry estimated scf accuracy < 0.00000104 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 3.5 total cpu time spent up to now is 38.0 secs total energy = -521.97541832 Ry Harris-Foulkes estimate = -521.97541833 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 41.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5265 PWs) bands (ev): -67.4461 -67.4461 -67.4336 -67.4336 -34.4153 -34.4153 -34.3727 -34.3727 -34.1544 -34.1544 -34.0913 -34.0913 -34.0874 -34.0874 -34.0863 -34.0863 -3.6030 -3.6030 -0.5381 -0.5381 3.4001 3.4001 5.0193 5.0193 5.1175 5.1175 5.3136 5.3136 5.3560 5.3560 5.5445 5.5445 5.6130 5.6130 5.6960 5.6960 5.7142 5.7142 5.8451 5.8451 5.8474 5.8474 5.9887 5.9887 6.0893 6.0893 6.1686 6.1686 8.7331 8.7331 8.9117 8.9117 9.6169 9.6169 10.8597 10.8597 11.4202 11.4202 13.2106 13.2106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1591 ( 5225 PWs) bands (ev): -67.4460 -67.4460 -67.4336 -67.4336 -34.4153 -34.4153 -34.3726 -34.3726 -34.1544 -34.1544 -34.0912 -34.0912 -34.0874 -34.0874 -34.0862 -34.0862 -3.5412 -3.5412 -0.7620 -0.7620 3.6771 3.6771 4.9367 4.9367 5.0367 5.0367 5.1279 5.1279 5.3842 5.3842 5.4753 5.4753 5.5586 5.5586 5.7299 5.7299 5.7378 5.7378 5.8402 5.8402 5.9747 5.9747 6.2738 6.2738 6.4133 6.4133 6.4448 6.4448 8.4031 8.4031 8.5686 8.5686 9.2198 9.2198 11.1413 11.1413 11.4770 11.4770 11.9840 11.9840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3182 ( 5214 PWs) bands (ev): -67.4460 -67.4460 -67.4336 -67.4336 -34.4152 -34.4152 -34.3726 -34.3726 -34.1543 -34.1543 -34.0912 -34.0912 -34.0873 -34.0873 -34.0863 -34.0863 -3.4731 -3.4731 -0.9740 -0.9740 4.1515 4.1515 4.5453 4.5453 4.8818 4.8818 4.9727 4.9727 5.4112 5.4112 5.4932 5.4932 5.5305 5.5305 5.7515 5.7515 5.7997 5.7997 5.8318 5.8318 5.9680 5.9680 6.5753 6.5753 6.6972 6.6972 7.5379 7.5379 8.0339 8.0339 8.1913 8.1913 8.7567 8.7567 9.5778 9.5778 11.5441 11.5441 13.1425 13.1425 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 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 0.1667-0.0000 ( 5231 PWs) bands (ev): -67.4452 -67.4452 -67.4344 -67.4344 -34.4124 -34.4124 -34.3754 -34.3754 -34.1502 -34.1502 -34.0924 -34.0924 -34.0911 -34.0911 -34.0870 -34.0870 -3.3739 -3.3739 -0.5439 -0.5439 3.6436 3.6436 3.8013 3.8013 5.1720 5.1720 5.3601 5.3601 5.3921 5.3921 5.4564 5.4564 5.5718 5.5718 5.6432 5.6432 5.7122 5.7122 5.8484 5.8484 5.8870 5.8870 5.9111 5.9111 6.4046 6.4046 7.0329 7.0329 7.2987 7.2987 8.7767 8.7767 9.9167 9.9167 10.6970 10.6970 12.1286 12.1286 13.3311 13.3311 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 k = 0.0000 0.1667 0.1591 ( 5218 PWs) bands (ev): -67.4452 -67.4452 -67.4344 -67.4344 -34.4123 -34.4123 -34.3754 -34.3754 -34.1502 -34.1502 -34.0924 -34.0924 -34.0910 -34.0910 -34.0870 -34.0870 -3.3135 -3.3135 -0.7193 -0.7193 3.2312 3.2312 4.4728 4.4728 5.0642 5.0642 5.3104 5.3104 5.4215 5.4215 5.5136 5.5136 5.6101 5.6101 5.7055 5.7055 5.7715 5.7715 5.8561 5.8561 5.8961 5.8961 6.0128 6.0128 6.5321 6.5321 6.7568 6.7568 7.4746 7.4746 8.5467 8.5467 10.0343 10.0343 11.0132 11.0132 11.7653 11.7653 12.2813 12.2813 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 k = 0.0000 0.1667-0.3182 ( 5206 PWs) bands (ev): -67.4452 -67.4452 -67.4344 -67.4344 -34.4123 -34.4123 -34.3754 -34.3754 -34.1502 -34.1502 -34.0924 -34.0924 -34.0910 -34.0910 -34.0870 -34.0870 -3.2470 -3.2470 -0.8943 -0.8943 3.1609 3.1609 4.5567 4.5567 4.9893 4.9893 5.3447 5.3447 5.3785 5.3785 5.5355 5.5355 5.5984 5.5984 5.7792 5.7792 5.8507 5.8507 5.8756 5.8756 5.8966 5.8966 6.5170 6.5170 6.6115 6.6115 6.7146 6.7146 7.7122 7.7122 8.2870 8.2870 9.3234 9.3234 10.7465 10.7465 12.3548 12.3548 12.4357 12.4357 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 0.9840 0.9840 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 ( 5234 PWs) bands (ev): -67.4429 -67.4429 -67.4367 -67.4367 -34.4045 -34.4045 -34.3831 -34.3831 -34.1386 -34.1386 -34.1051 -34.1051 -34.0911 -34.0911 -34.0886 -34.0886 -2.7165 -2.7165 -0.8613 -0.8613 2.9466 2.9466 4.3461 4.3461 4.5219 4.5219 5.3560 5.3560 5.4062 5.4062 5.4788 5.4788 5.5452 5.5452 5.6001 5.6001 5.7178 5.7178 5.8322 5.8322 5.8759 5.8759 5.9362 5.9362 6.2681 6.2681 6.8963 6.8963 7.1494 7.1494 8.4012 8.4012 9.2953 9.2953 11.2338 11.2338 12.5266 12.5266 12.6245 12.6245 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 k = 0.0000 0.3333 0.1591 ( 5222 PWs) bands (ev): -67.4429 -67.4429 -67.4367 -67.4367 -34.4045 -34.4045 -34.3831 -34.3831 -34.1386 -34.1386 -34.1051 -34.1051 -34.0910 -34.0910 -34.0887 -34.0887 -2.6616 -2.6616 -0.9041 -0.9041 2.5071 2.5071 4.1627 4.1627 4.9318 4.9318 5.2109 5.2109 5.4173 5.4173 5.4969 5.4969 5.5914 5.5914 5.7210 5.7210 5.8110 5.8110 5.8720 5.8720 5.9185 5.9185 6.0361 6.0361 6.1978 6.1978 6.9476 6.9476 7.8008 7.8008 8.3715 8.3715 9.5941 9.5941 10.9505 10.9505 12.0515 12.0515 12.0899 12.0899 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 0.0836 0.0836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3182 ( 5224 PWs) bands (ev): -67.4429 -67.4429 -67.4367 -67.4367 -34.4044 -34.4044 -34.3831 -34.3831 -34.1386 -34.1386 -34.1052 -34.1052 -34.0910 -34.0910 -34.0887 -34.0887 -2.6014 -2.6014 -0.9566 -0.9566 2.2560 2.2560 3.8679 3.8679 5.1081 5.1081 5.1879 5.1879 5.3763 5.3763 5.4806 5.4806 5.6392 5.6392 5.8080 5.8080 5.8435 5.8435 5.8642 5.8642 5.9581 5.9581 6.0060 6.0060 6.9783 6.9783 7.0354 7.0354 7.9870 7.9870 8.3250 8.3250 10.3430 10.3430 10.7267 10.7267 11.0782 11.0782 11.7594 11.7594 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 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 = 0.0000-0.5000 0.0000 ( 5226 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3937 -34.3937 -34.3937 -34.3937 -34.1222 -34.1222 -34.1222 -34.1222 -34.0902 -34.0902 -34.0902 -34.0902 -1.7551 -1.7551 -1.7551 -1.7551 3.3599 3.3599 3.3599 3.3599 5.2341 5.2341 5.2341 5.2341 5.3865 5.3865 5.3865 5.3865 5.6219 5.6219 5.6219 5.6219 5.7759 5.7759 5.7759 5.7759 5.8932 5.8932 5.8932 5.8932 6.2582 6.2582 6.2582 6.2582 7.6201 7.6201 7.6201 7.6201 10.2737 10.2737 10.2737 10.2737 12.7926 12.7926 12.7926 12.7926 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 k = 0.0000-0.5000 0.1591 ( 5238 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3937 -34.3937 -34.3937 -34.3937 -34.1222 -34.1222 -34.1222 -34.1222 -34.0902 -34.0902 -34.0902 -34.0902 -1.7193 -1.7193 -1.7193 -1.7193 2.9413 2.9413 2.9413 2.9413 5.2739 5.2739 5.2739 5.2739 5.3460 5.3460 5.3460 5.3460 5.6929 5.6929 5.6929 5.6929 5.8206 5.8206 5.8206 5.8206 5.9618 5.9618 5.9618 5.9618 6.9445 6.9445 6.9445 6.9445 7.6504 7.6504 7.6504 7.6504 10.2366 10.2366 10.2366 10.2366 12.3739 12.3739 12.3739 12.3739 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3182 ( 5240 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3937 -34.3937 -34.3937 -34.3937 -34.1222 -34.1222 -34.1222 -34.1222 -34.0902 -34.0902 -34.0902 -34.0902 -1.6819 -1.6819 -1.6819 -1.6819 2.6297 2.6297 2.6297 2.6297 5.2548 5.2548 5.2548 5.2548 5.3134 5.3134 5.3134 5.3134 5.7451 5.7451 5.7451 5.7451 5.8546 5.8546 5.8546 5.8546 5.9902 5.9902 5.9902 5.9902 7.6685 7.6685 7.6685 7.6685 7.8917 7.8917 7.8917 7.8917 10.0566 10.0566 10.0566 10.0566 11.7823 11.7823 11.7823 11.7823 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 0.9993 0.9993 0.9993 0.9993 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 5213 PWs) bands (ev): -67.4445 -67.4445 -67.4352 -67.4352 -34.4103 -34.4103 -34.3781 -34.3781 -34.1468 -34.1468 -34.0993 -34.0993 -34.0908 -34.0908 -34.0843 -34.0843 -3.1489 -3.1489 -0.5347 -0.5347 3.8406 3.8406 3.8929 3.8929 4.2782 4.2782 5.2760 5.2760 5.3866 5.3866 5.4601 5.4601 5.5356 5.5356 5.6177 5.6177 5.8203 5.8203 5.8602 5.8602 5.9117 5.9117 5.9433 5.9433 6.0678 6.0678 6.8293 6.8293 8.0791 8.0791 8.2425 8.2425 9.8370 9.8370 10.3258 10.3258 11.8057 11.8057 13.1169 13.1169 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 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 = 0.1667 0.1667 0.1591 ( 5212 PWs) bands (ev): -67.4445 -67.4445 -67.4351 -67.4351 -34.4102 -34.4102 -34.3782 -34.3782 -34.1468 -34.1468 -34.0994 -34.0994 -34.0907 -34.0907 -34.0843 -34.0843 -3.0898 -3.0898 -0.6737 -0.6737 3.2151 3.2151 4.2555 4.2555 4.6310 4.6310 5.3067 5.3067 5.3935 5.3935 5.4776 5.4776 5.5547 5.5547 5.7087 5.7087 5.7910 5.7910 5.8817 5.8817 5.9147 5.9147 6.1406 6.1406 6.2127 6.2127 6.6848 6.6848 7.8358 7.8358 8.2183 8.2183 9.9015 9.9015 10.9475 10.9475 11.6684 11.6684 12.3323 12.3323 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3182 ( 5230 PWs) bands (ev): -67.4445 -67.4445 -67.4351 -67.4351 -34.4103 -34.4103 -34.3782 -34.3782 -34.1468 -34.1468 -34.0994 -34.0994 -34.0907 -34.0907 -34.0843 -34.0843 -3.0248 -3.0248 -0.8179 -0.8179 3.0729 3.0729 4.2371 4.2371 4.5453 4.5453 5.3639 5.3639 5.4215 5.4215 5.5038 5.5038 5.5269 5.5269 5.7577 5.7577 5.8194 5.8194 5.9096 5.9096 5.9271 5.9271 6.4158 6.4158 6.6280 6.6280 7.2121 7.2121 7.4052 7.4052 7.7891 7.7891 10.0134 10.0134 10.2922 10.2922 12.0691 12.0691 13.0619 13.0621 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 0.1776 0.1776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 5220 PWs) bands (ev): -67.4425 -67.4425 -67.4371 -67.4371 -34.4042 -34.4042 -34.3855 -34.3855 -34.1376 -34.1376 -34.1115 -34.1115 -34.0892 -34.0892 -34.0842 -34.0842 -2.5065 -2.5065 -0.7788 -0.7788 3.1392 3.1392 4.4991 4.4991 4.5621 4.5621 4.6064 4.6064 5.3293 5.3293 5.4688 5.4688 5.5156 5.5156 5.5838 5.5838 5.7466 5.7466 5.8563 5.8563 5.8965 5.8965 5.9606 5.9606 6.1356 6.1356 6.1967 6.1967 7.7705 7.7705 7.8289 7.8289 9.6025 9.6025 10.1367 10.1367 11.8777 11.8777 12.8600 12.8600 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 0.4590 0.4590 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1591 ( 5218 PWs) bands (ev): -67.4425 -67.4425 -67.4371 -67.4371 -34.4042 -34.4042 -34.3855 -34.3855 -34.1376 -34.1376 -34.1115 -34.1115 -34.0891 -34.0891 -34.0842 -34.0842 -2.4529 -2.4529 -0.8145 -0.8145 2.7436 2.7436 4.1747 4.1747 4.4306 4.4306 5.0674 5.0674 5.3568 5.3568 5.4290 5.4290 5.5067 5.5067 5.6538 5.6538 5.8054 5.8054 5.8870 5.8870 5.9605 5.9605 6.0191 6.0191 6.3132 6.3132 6.5304 6.5304 7.5248 7.5248 8.3324 8.3324 9.6304 9.6304 10.2436 10.2436 11.8968 11.8968 12.3415 12.3415 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 k = 0.1667 0.3333-0.3182 ( 5228 PWs) bands (ev): -67.4425 -67.4425 -67.4371 -67.4371 -34.4042 -34.4042 -34.3856 -34.3856 -34.1376 -34.1376 -34.1115 -34.1115 -34.0892 -34.0892 -34.0842 -34.0842 -2.3943 -2.3943 -0.8588 -0.8588 2.4998 2.4998 3.9054 3.9054 4.3831 4.3831 5.1573 5.1573 5.3776 5.3776 5.4240 5.4240 5.5111 5.5111 5.7189 5.7189 5.8429 5.8429 5.8995 5.8995 5.9686 5.9686 6.0622 6.0622 6.3695 6.3695 7.2414 7.2414 7.9784 7.9784 8.1032 8.1032 9.5779 9.5779 10.5800 10.5800 11.5446 11.5446 11.8246 11.8246 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 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 = 0.1667-0.5000 0.0000 ( 5228 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3953 -34.3953 -34.3951 -34.3951 -34.1256 -34.1256 -34.1243 -34.1243 -34.0871 -34.0871 -34.0861 -34.0861 -1.5854 -1.5854 -1.5840 -1.5840 3.4447 3.4447 3.4535 3.4535 5.0496 5.0496 5.0988 5.0988 5.3852 5.3852 5.4099 5.4099 5.5046 5.5046 5.5129 5.5129 5.7681 5.7681 5.7827 5.7827 5.9391 5.9391 5.9724 5.9724 6.0801 6.0801 6.1077 6.1077 7.1978 7.1978 7.1993 7.1993 9.9809 9.9809 10.0385 10.0385 12.5866 12.5866 12.6169 12.6169 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 k = 0.1667-0.5000 0.1591 ( 5230 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3953 -34.3953 -34.3951 -34.3951 -34.1256 -34.1256 -34.1244 -34.1244 -34.0871 -34.0871 -34.0860 -34.0860 -1.5508 -1.5508 -1.5495 -1.5495 3.0838 3.0838 3.0880 3.0880 5.0499 5.0499 5.0683 5.0683 5.3017 5.3017 5.3039 5.3039 5.5125 5.5125 5.5394 5.5394 5.8499 5.8499 5.9001 5.9001 5.9538 5.9538 6.0175 6.0175 6.4388 6.4388 6.4559 6.4559 7.6665 7.6665 7.7011 7.7011 9.8344 9.8344 9.8747 9.8747 11.9464 11.9464 11.9490 11.9490 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 0.9994 0.9994 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3182 ( 5228 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3953 -34.3953 -34.3951 -34.3951 -34.1256 -34.1256 -34.1244 -34.1244 -34.0870 -34.0870 -34.0860 -34.0860 -1.5147 -1.5147 -1.5134 -1.5134 2.7991 2.7991 2.8018 2.8018 4.9735 4.9735 4.9788 4.9788 5.3228 5.3228 5.3609 5.3609 5.5920 5.5920 5.5941 5.5941 5.8562 5.8562 5.9191 5.9191 5.9675 5.9675 6.0323 6.0323 6.5508 6.5508 6.5661 6.5661 8.4696 8.4696 8.5604 8.5604 10.3163 10.3163 10.3512 10.3512 10.4759 10.4759 10.5092 10.5092 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 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 0.3333-0.0000 ( 5209 PWs) bands (ev): -67.4413 -67.4413 -67.4382 -67.4382 -34.4024 -34.4024 -34.3916 -34.3916 -34.1345 -34.1345 -34.1213 -34.1213 -34.0846 -34.0846 -34.0799 -34.0799 -1.9229 -1.9229 -0.7295 -0.7295 3.1994 3.1994 4.0176 4.0176 4.0484 4.0484 5.0349 5.0349 5.1350 5.1350 5.3624 5.3624 5.4343 5.4343 5.5373 5.5373 5.7399 5.7399 5.7936 5.7936 5.9138 5.9138 5.9847 5.9847 6.0728 6.0728 6.3448 6.3448 7.4985 7.4985 7.8866 7.8866 7.9882 7.9882 9.6153 9.6153 10.5845 10.5845 12.4844 12.4844 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1591 ( 5216 PWs) bands (ev): -67.4413 -67.4413 -67.4382 -67.4382 -34.4024 -34.4024 -34.3916 -34.3916 -34.1345 -34.1345 -34.1213 -34.1213 -34.0846 -34.0846 -34.0800 -34.0800 -1.8748 -1.8748 -0.7371 -0.7371 3.2079 3.2079 3.5038 3.5038 3.8498 3.8498 5.0481 5.0481 5.2148 5.2148 5.3498 5.3498 5.4463 5.4463 5.5644 5.5644 5.8115 5.8115 5.9083 5.9083 5.9606 5.9606 6.0487 6.0487 6.1606 6.1606 6.8323 6.8323 7.0294 7.0294 7.6941 7.6941 8.9266 8.9266 9.6918 9.6918 11.4434 11.4434 11.9349 11.9349 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3182 ( 5218 PWs) bands (ev): -67.4413 -67.4413 -67.4382 -67.4382 -34.4025 -34.4025 -34.3916 -34.3916 -34.1345 -34.1345 -34.1213 -34.1213 -34.0846 -34.0846 -34.0799 -34.0799 -1.8225 -1.8225 -0.7494 -0.7494 3.1910 3.1910 3.2304 3.2304 3.6476 3.6476 4.9296 4.9296 5.3004 5.3004 5.3978 5.3978 5.4874 5.4874 5.5964 5.5964 5.8317 5.8317 5.9286 5.9286 5.9850 5.9850 6.1683 6.1683 6.2943 6.2943 6.4503 6.4503 7.0632 7.0632 8.5671 8.5671 9.4191 9.4191 9.8798 9.8798 11.2853 11.2853 12.4093 12.4093 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 k = 0.3333-0.5000 0.0000 ( 5234 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3982 -34.3982 -34.3980 -34.3980 -34.1297 -34.1297 -34.1287 -34.1287 -34.0809 -34.0809 -34.0801 -34.0801 -1.1693 -1.1693 -1.1676 -1.1676 3.2099 3.2099 3.2168 3.2168 4.7467 4.7467 4.7804 4.7804 5.2474 5.2474 5.2524 5.2524 5.5077 5.5077 5.5629 5.5629 5.7701 5.7701 5.7858 5.7858 5.9228 5.9228 5.9589 5.9589 6.2528 6.2528 6.2762 6.2762 7.3625 7.3625 7.3665 7.3665 8.3234 8.3234 8.3548 8.3548 11.0207 11.0207 11.0395 11.0395 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 k = 0.3333-0.5000 0.1591 ( 5222 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3982 -34.3982 -34.3980 -34.3980 -34.1297 -34.1297 -34.1287 -34.1287 -34.0808 -34.0808 -34.0801 -34.0801 -1.1384 -1.1384 -1.1366 -1.1366 3.1266 3.1266 3.1350 3.1350 4.4306 4.4306 4.4663 4.4663 5.2048 5.2048 5.2392 5.2392 5.4877 5.4877 5.5465 5.5465 5.8381 5.8381 5.8674 5.8674 5.9585 5.9585 5.9773 5.9773 6.3221 6.3221 6.3307 6.3307 7.6889 7.6889 7.7422 7.7422 8.5325 8.5325 8.5335 8.5335 11.8249 11.8249 11.8344 11.8344 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 0.9971 0.9971 0.8709 0.8709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3182 ( 5204 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3982 -34.3982 -34.3980 -34.3980 -34.1297 -34.1297 -34.1287 -34.1287 -34.0808 -34.0808 -34.0801 -34.0801 -1.1062 -1.1062 -1.1045 -1.1045 3.0250 3.0250 3.0341 3.0341 4.2162 4.2162 4.2461 4.2461 5.3021 5.3021 5.3457 5.3457 5.4762 5.4762 5.5406 5.5406 5.8456 5.8456 5.8828 5.8828 5.9741 5.9741 6.0001 6.0001 6.2605 6.2605 6.2736 6.2736 7.4976 7.4976 7.5524 7.5524 10.1250 10.1250 10.1475 10.1475 11.1100 11.1100 11.1155 11.1155 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 k =-0.5000-0.5000 0.0000 ( 5220 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3995 -34.3995 -34.3995 -34.3995 -34.1309 -34.1309 -34.1309 -34.1309 -34.0778 -34.0778 -34.0778 -34.0778 -0.8969 -0.8969 -0.8969 -0.8969 2.7760 2.7760 2.7760 2.7760 4.9987 4.9987 4.9987 4.9987 5.1407 5.1407 5.1407 5.1407 5.5869 5.5869 5.5869 5.5869 5.7913 5.7913 5.7913 5.7913 5.9397 5.9397 5.9397 5.9397 6.5225 6.5225 6.5225 6.5225 7.2516 7.2516 7.2516 7.2516 7.8306 7.8306 7.8306 7.8306 10.0765 10.0765 10.0765 10.0765 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 0.0101 0.0101 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1591 ( 5220 PWs) bands (ev): -67.4398 -67.4398 -67.4398 -67.4398 -34.3995 -34.3995 -34.3995 -34.3995 -34.1310 -34.1310 -34.1310 -34.1310 -34.0778 -34.0778 -34.0778 -34.0778 -0.8691 -0.8691 -0.8691 -0.8691 2.7915 2.7915 2.7915 2.7915 4.6220 4.6220 4.6220 4.6220 5.0923 5.0923 5.0923 5.0923 5.6114 5.6114 5.6114 5.6114 5.8470 5.8470 5.8470 5.8470 5.9575 5.9575 5.9575 5.9575 6.5651 6.5651 6.5651 6.5651 6.7624 6.7624 6.7624 6.7624 8.8419 8.8419 8.8419 8.8419 11.0180 11.0180 11.0180 11.0180 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 k =-0.5000-0.5000-0.3182 ( 5208 PWs) bands (ev): -67.4397 -67.4397 -67.4397 -67.4397 -34.3996 -34.3996 -34.3996 -34.3996 -34.1310 -34.1310 -34.1310 -34.1310 -34.0778 -34.0778 -34.0778 -34.0778 -0.8404 -0.8404 -0.8404 -0.8404 2.8072 2.8072 2.8072 2.8072 4.2800 4.2800 4.2800 4.2800 5.2034 5.2034 5.2034 5.2034 5.6999 5.6999 5.6999 5.6999 5.8765 5.8765 5.8765 5.8765 5.9483 5.9483 5.9483 5.9483 6.2507 6.2507 6.2507 6.2507 6.6108 6.6108 6.6108 6.6108 10.5244 10.5244 10.5244 10.5244 11.8883 11.8883 11.8883 11.8883 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 the Fermi energy is 7.7682 ev ! total energy = -521.97541832 Ry Harris-Foulkes estimate = -521.97541832 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -318.72385183 Ry hartree contribution = 192.20547771 Ry xc contribution = -138.16314654 Ry ewald contribution = -257.29369144 Ry smearing contrib. (-TS) = -0.00020621 Ry convergence has been achieved in 9 iterations Writing output data file MgCuGe.save init_run : 1.41s CPU 1.65s WALL ( 1 calls) electrons : 36.41s CPU 37.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.23s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 30.67s CPU 31.74s WALL ( 10 calls) sum_band : 5.14s CPU 5.18s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.54s CPU 0.56s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 630 calls) cegterg : 29.40s CPU 29.77s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.75s WALL ( 300 calls) addusdens : 0.44s CPU 0.45s WALL ( 10 calls) Called by *egterg: h_psi : 18.79s CPU 19.18s WALL ( 1172 calls) s_psi : 1.07s CPU 1.01s WALL ( 1172 calls) g_psi : 0.06s CPU 0.05s WALL ( 842 calls) cdiaghg : 6.89s CPU 7.02s WALL ( 1112 calls) cegterg:over : 1.10s CPU 1.06s WALL ( 842 calls) cegterg:upda : 1.02s CPU 0.91s WALL ( 842 calls) cegterg:last : 0.40s CPU 0.33s WALL ( 300 calls) cdiaghg:chol : 0.45s CPU 0.42s WALL ( 1112 calls) cdiaghg:inve : 0.22s CPU 0.24s WALL ( 1112 calls) cdiaghg:para : 0.46s CPU 0.41s WALL ( 2224 calls) Called by h_psi: h_psi:vloc : 16.26s CPU 16.64s WALL ( 1172 calls) h_psi:vnl : 2.45s CPU 2.47s WALL ( 1172 calls) add_vuspsi : 1.00s CPU 1.18s WALL ( 1172 calls) General routines calbec : 1.86s CPU 1.71s WALL ( 1472 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 18.04s CPU 18.43s WALL ( 225656 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 6.86s CPU 7.06s WALL ( 226040 calls) PWSCF : 41.08s CPU 44.77s WALL This run was terminated on: 17:44:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=