Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:36:53 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 47 29 8 2345 1117 176 Max 48 30 9 2352 1130 183 Sum 1725 1049 305 84613 40409 6391 bravais-lattice index = 14 lattice parameter (alat) = 7.4852 a.u. unit-cell volume = 660.4677 (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)= 7.485205 celldm(2)= 1.000000 celldm(3)= 1.574855 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 1.574855 ) 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 0.634979 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 As 5.00 74.92160 As( 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 0.1587448), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3174896), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1587448), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3174896), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1587448), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3174896), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1587448), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3174896), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1587448), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3174896), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1587448), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3174896), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1587448), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3174896), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1587448), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3174896), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1587448), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3174896), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1587448), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3174896), 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: 84613 G-vectors FFT dimensions: ( 48, 48, 75) Smooth grid: 40409 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 316, 62) NL pseudopotentials 0.30 Mb ( 158, 124) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2347) G-vector shells 0.01 Mb ( 1119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 316, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 51.99724, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 38.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 3.4 total cpu time spent up to now is 11.0 secs total energy = -539.78564325 Ry Harris-Foulkes estimate = -539.84858286 Ry estimated scf accuracy < 0.09787234 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 2.8 total cpu time spent up to now is 14.8 secs total energy = -539.75276404 Ry Harris-Foulkes estimate = -539.90259357 Ry estimated scf accuracy < 0.41485745 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 2.7 total cpu time spent up to now is 18.7 secs total energy = -539.81956326 Ry Harris-Foulkes estimate = -539.83510337 Ry estimated scf accuracy < 0.04374410 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-05, avg # of iterations = 2.6 total cpu time spent up to now is 22.1 secs total energy = -539.82751276 Ry Harris-Foulkes estimate = -539.82978333 Ry estimated scf accuracy < 0.00614695 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.6 total cpu time spent up to now is 25.5 secs total energy = -539.82857476 Ry Harris-Foulkes estimate = -539.82861557 Ry estimated scf accuracy < 0.00011293 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.7 total cpu time spent up to now is 29.8 secs total energy = -539.82861267 Ry Harris-Foulkes estimate = -539.82861310 Ry estimated scf accuracy < 0.00000273 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-09, avg # of iterations = 2.5 total cpu time spent up to now is 33.3 secs total energy = -539.82861314 Ry Harris-Foulkes estimate = -539.82861312 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 3.1 total cpu time spent up to now is 37.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5025 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5803 -33.5803 -33.5795 -33.5795 -33.3027 -33.3027 -33.3015 -33.3015 -33.2805 -33.2805 -33.2801 -33.2801 -3.2762 -3.2762 -1.1692 -1.1692 2.3409 2.3409 4.7258 4.7258 5.1439 5.1439 5.1721 5.1721 5.2697 5.2697 5.6071 5.6071 5.9793 5.9793 6.0701 6.0701 6.1333 6.1333 6.4406 6.4406 6.6299 6.6299 6.7445 6.7445 6.7710 6.7710 6.8676 6.8676 9.1521 9.1521 9.8087 9.8087 9.9912 9.9912 11.1336 11.1336 11.8413 11.8413 11.8910 11.8910 12.4368 12.4368 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 0.0000 0.1587 ( 5041 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5802 -33.5802 -33.5796 -33.5796 -33.3025 -33.3025 -33.3017 -33.3017 -33.2805 -33.2805 -33.2802 -33.2802 -3.1387 -3.1387 -1.5148 -1.5148 2.7985 2.7985 4.6606 4.6606 5.1081 5.1081 5.1442 5.1442 5.1849 5.1849 5.6399 5.6399 5.9887 5.9887 6.0825 6.0825 6.1446 6.1446 6.3517 6.3517 6.4424 6.4424 6.7677 6.7677 7.0798 7.0798 7.1872 7.1872 9.0349 9.0349 9.1565 9.1565 9.5393 9.5393 11.2754 11.2754 12.2959 12.2959 12.5266 12.5266 12.7084 12.7084 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 0.0000-0.3175 ( 5060 PWs) bands (ev): -66.6350 -66.6350 -66.6350 -66.6350 -33.5800 -33.5800 -33.5799 -33.5799 -33.3022 -33.3022 -33.3021 -33.3021 -33.2804 -33.2804 -33.2803 -33.2803 -2.9419 -2.9419 -1.8862 -1.8862 3.3405 3.3405 4.4539 4.4539 5.0533 5.0533 5.1147 5.1147 5.1444 5.1444 5.6606 5.6606 5.9997 5.9997 6.0891 6.0891 6.1507 6.1507 6.1646 6.1646 6.4432 6.4432 6.7690 6.7690 7.8080 7.8080 7.9186 7.9186 8.0389 8.0389 8.1273 8.1273 10.2268 10.2268 10.9600 10.9600 11.6732 11.6732 11.8110 11.8110 13.2692 13.2692 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 ( 5040 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5804 -33.5804 -33.5796 -33.5796 -33.3026 -33.3026 -33.3017 -33.3017 -33.2806 -33.2806 -33.2803 -33.2803 -3.0771 -3.0771 -1.1507 -1.1507 2.5926 2.5926 4.6844 4.6844 5.0324 5.0324 5.1312 5.1312 5.1953 5.1953 5.3017 5.3017 5.6364 5.6364 5.9731 5.9731 6.0534 6.0534 6.1832 6.1832 6.3774 6.3774 6.4166 6.4166 7.2220 7.2220 7.5061 7.5061 7.9810 7.9810 9.8222 9.8222 10.4735 10.4735 10.5488 10.5488 11.9083 11.9083 12.2379 12.2379 13.6140 13.6141 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 0.1587 ( 5053 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5803 -33.5803 -33.5798 -33.5798 -33.3025 -33.3025 -33.3018 -33.3018 -33.2806 -33.2806 -33.2804 -33.2804 -2.9467 -2.9467 -1.4387 -1.4387 2.8482 2.8482 4.6424 4.6424 4.8842 4.8842 5.1835 5.1835 5.2241 5.2241 5.5047 5.5047 5.7191 5.7191 5.9178 5.9178 6.0609 6.0609 6.3126 6.3126 6.3982 6.3982 6.4658 6.4658 6.8765 6.8765 7.4652 7.4652 8.3439 8.3439 9.2055 9.2055 9.8360 9.8360 11.4792 11.4792 12.0358 12.0358 12.6326 12.6326 12.7947 12.7947 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 0.1667-0.3175 ( 5042 PWs) bands (ev): -66.6350 -66.6350 -66.6350 -66.6350 -33.5800 -33.5800 -33.5800 -33.5800 -33.3022 -33.3022 -33.3021 -33.3021 -33.2805 -33.2805 -33.2804 -33.2804 -2.7622 -2.7622 -1.7623 -1.7623 3.1209 3.1209 4.4149 4.4149 5.0125 5.0125 5.1513 5.1513 5.2072 5.2072 5.6248 5.6248 5.7510 5.7510 5.9035 5.9035 6.0633 6.0633 6.3628 6.3628 6.4853 6.4853 6.5805 6.5805 7.0638 7.0638 7.5546 7.5546 8.0065 8.0065 8.3985 8.3985 10.3303 10.3303 11.1735 11.1735 12.3364 12.3364 12.6640 12.6640 13.2470 13.2470 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 ( 5040 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5804 -33.5804 -33.5799 -33.5799 -33.3025 -33.3025 -33.3019 -33.3019 -33.2809 -33.2809 -33.2806 -33.2806 -2.5244 -2.5244 -1.2684 -1.2684 3.3114 3.3114 3.7967 3.7967 4.4563 4.4563 5.0143 5.0143 5.3468 5.3468 5.4491 5.4491 5.6734 5.6734 5.8664 5.8664 5.9206 5.9206 6.0281 6.0281 6.1663 6.1663 6.2449 6.2449 6.7216 6.7216 6.8756 6.8756 7.8694 7.8694 9.4572 9.4572 10.4844 10.4844 11.2208 11.2208 12.5479 12.5479 12.7938 12.7938 13.2067 13.2067 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 0.0085 0.0085 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 0.1587 ( 5059 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5803 -33.5803 -33.5800 -33.5800 -33.3025 -33.3025 -33.3021 -33.3021 -33.2809 -33.2809 -33.2807 -33.2807 -2.4204 -2.4204 -1.3934 -1.3934 2.7833 2.7833 4.0259 4.0259 4.6885 4.6885 5.2161 5.2161 5.3439 5.3439 5.4271 5.4271 5.6499 5.6499 5.7662 5.7662 5.9136 5.9136 6.0414 6.0414 6.1850 6.1850 6.2161 6.2161 6.5878 6.5878 7.8747 7.8747 8.0552 8.0552 9.2312 9.2312 9.6015 9.6015 11.3080 11.3080 11.9293 11.9293 12.8832 12.8832 13.2516 13.2516 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 0.3333-0.3175 ( 5060 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5802 -33.5802 -33.5802 -33.5802 -33.3023 -33.3023 -33.3022 -33.3022 -33.2808 -33.2808 -33.2808 -33.2808 -2.2792 -2.2792 -1.5587 -1.5587 2.5935 2.5935 3.7103 3.7103 5.1839 5.1839 5.3052 5.3052 5.3642 5.3642 5.4880 5.4880 5.5648 5.5648 5.6710 5.6710 5.9050 5.9050 6.0543 6.0543 6.1798 6.1798 6.1939 6.1939 7.5503 7.5503 7.5970 7.5970 8.3896 8.3896 8.8494 8.8494 9.8755 9.8755 9.9643 9.9643 12.4393 12.4393 12.7647 12.7647 12.8083 12.8083 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 ( 5066 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5803 -33.5803 -33.5803 -33.5803 -33.3023 -33.3023 -33.3023 -33.3023 -33.2810 -33.2810 -33.2810 -33.2810 -1.7962 -1.7962 -1.7962 -1.7962 3.6956 3.6956 3.6956 3.6956 4.4737 4.4737 4.4737 4.4737 5.5628 5.5628 5.5628 5.5628 5.6567 5.6567 5.6567 5.6567 5.8413 5.8413 5.8413 5.8413 6.0281 6.0281 6.0281 6.0281 6.4821 6.4821 6.4821 6.4821 8.7022 8.7022 8.7022 8.7022 11.3578 11.3578 11.3578 11.3578 12.2589 12.2589 12.2589 12.2589 14.1097 14.1097 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 0.1587 ( 5072 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5803 -33.5803 -33.5803 -33.5803 -33.3023 -33.3023 -33.3023 -33.3023 -33.2810 -33.2810 -33.2810 -33.2810 -1.7629 -1.7629 -1.7629 -1.7629 3.0594 3.0594 3.0594 3.0594 5.1004 5.1004 5.1004 5.1004 5.5512 5.5512 5.5512 5.5512 5.6569 5.6569 5.6569 5.6569 5.7938 5.7938 5.7938 5.7938 6.0351 6.0351 6.0351 6.0351 6.9905 6.9905 6.9905 6.9905 8.7624 8.7624 8.7624 8.7624 10.4237 10.4237 10.4237 10.4237 12.5392 12.5392 12.5392 12.5392 13.4210 13.4210 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 = 0.0000-0.5000-0.3175 ( 5044 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5802 -33.5802 -33.5802 -33.5802 -33.3023 -33.3023 -33.3023 -33.3023 -33.2809 -33.2809 -33.2809 -33.2809 -1.7281 -1.7281 -1.7281 -1.7281 2.7026 2.7026 2.7026 2.7026 5.4125 5.4125 5.4125 5.4125 5.5230 5.5230 5.5230 5.5230 5.6427 5.6427 5.6427 5.6427 5.7520 5.7520 5.7520 5.7520 6.0376 6.0376 6.0376 6.0376 8.0332 8.0332 8.0332 8.0332 8.8216 8.8216 8.8216 8.8216 9.1545 9.1545 9.1545 9.1545 12.9461 12.9461 12.9463 12.9465 13.0063 13.0063 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 = 0.1667 0.1667-0.0000 ( 5037 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5804 -33.5804 -33.5798 -33.5798 -33.3026 -33.3026 -33.3018 -33.3018 -33.2808 -33.2808 -33.2804 -33.2804 -2.8837 -2.8837 -1.1238 -1.1238 2.8350 2.8350 4.7617 4.7617 4.8706 4.8706 5.1323 5.1323 5.2366 5.2366 5.2538 5.2538 5.3651 5.3651 5.6595 5.6595 6.0279 6.0279 6.1410 6.1410 6.1470 6.1470 6.3360 6.3360 6.8911 6.8911 7.7459 7.7459 8.1252 8.1252 8.7478 8.7478 10.5874 10.5874 10.9036 10.9036 11.1553 11.1553 13.4889 13.4889 14.0846 14.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587 ( 5046 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5803 -33.5803 -33.5798 -33.5798 -33.3025 -33.3025 -33.3019 -33.3019 -33.2807 -33.2807 -33.2805 -33.2805 -2.7606 -2.7606 -1.3651 -1.3651 2.9366 2.9366 4.6168 4.6168 4.9331 4.9331 5.0991 5.0991 5.2461 5.2461 5.4790 5.4790 5.5412 5.5412 5.6986 5.6986 6.1310 6.1310 6.1493 6.1493 6.3011 6.3011 6.3735 6.3735 6.8667 6.8667 6.9711 6.9711 8.0725 8.0725 8.9732 8.9732 10.2431 10.2431 11.4172 11.4172 11.5622 11.5622 13.4313 13.4313 13.7274 13.7274 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 0.1667-0.3175 ( 5036 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5801 -33.5801 -33.5800 -33.5800 -33.3022 -33.3022 -33.3021 -33.3021 -33.2806 -33.2806 -33.2806 -33.2806 -2.5884 -2.5884 -1.6460 -1.6460 3.0475 3.0475 4.4486 4.4486 5.0693 5.0693 5.1070 5.1070 5.2506 5.2506 5.5419 5.5419 5.6639 5.6639 5.7054 5.7054 6.1379 6.1379 6.1619 6.1619 6.3228 6.3228 6.5898 6.5898 6.8801 6.8801 7.2046 7.2046 7.5815 7.5815 8.4242 8.4242 10.5027 10.5027 11.3797 11.3797 12.4954 12.4954 13.0056 13.0056 13.3872 13.3873 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 ( 5049 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5804 -33.5804 -33.5801 -33.5801 -33.3025 -33.3025 -33.3020 -33.3020 -33.2810 -33.2810 -33.2809 -33.2809 -2.3515 -2.3515 -1.2036 -1.2036 3.5027 3.5027 3.9315 3.9315 4.4139 4.4139 5.1218 5.1218 5.2562 5.2562 5.3849 5.3849 5.5211 5.5211 5.6739 5.6739 5.8610 5.8610 5.9506 5.9506 6.1480 6.1480 6.2824 6.2824 6.8217 6.8217 6.9141 6.9141 7.4130 7.4130 8.3398 8.3398 10.6588 10.6588 10.7348 10.7348 11.7289 11.7289 13.2131 13.2131 13.4245 13.4245 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 0.1587 ( 5059 PWs) bands (ev): -66.6350 -66.6350 -66.6349 -66.6349 -33.5804 -33.5804 -33.5801 -33.5801 -33.3025 -33.3025 -33.3021 -33.3021 -33.2810 -33.2810 -33.2809 -33.2809 -2.2548 -2.2548 -1.3120 -1.3120 2.9820 2.9820 4.1136 4.1136 4.6785 4.6785 5.1799 5.1799 5.3679 5.3679 5.4248 5.4248 5.4908 5.4908 5.6457 5.6457 5.8450 5.8450 6.0077 6.0077 6.1701 6.1701 6.2972 6.2972 6.5740 6.5740 6.9376 6.9376 8.0095 8.0095 8.3758 8.3758 10.0401 10.0401 11.0136 11.0136 11.6725 11.6725 12.8393 12.8393 13.7248 13.7248 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 0.3333-0.3175 ( 5050 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5803 -33.5803 -33.5802 -33.5802 -33.3023 -33.3023 -33.3022 -33.3022 -33.2810 -33.2810 -33.2809 -33.2809 -2.1254 -2.1254 -1.4556 -1.4556 2.7651 2.7651 3.9076 3.9076 5.1279 5.1279 5.2277 5.2277 5.3387 5.3387 5.3994 5.3994 5.4852 5.4852 5.6169 5.6169 5.8314 5.8314 6.0326 6.0326 6.1735 6.1735 6.2112 6.2112 6.6544 6.6544 7.4209 7.4209 7.7809 7.7809 8.8980 8.8980 9.8569 9.8569 10.2098 10.2098 11.8924 11.8924 12.7725 12.7725 13.9751 13.9751 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 ( 5080 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5804 -33.5804 -33.5804 -33.5804 -33.3024 -33.3024 -33.3023 -33.3023 -33.2812 -33.2812 -33.2811 -33.2811 -1.6680 -1.6680 -1.6674 -1.6674 3.7254 3.7254 3.7317 3.7317 4.6152 4.6152 4.6256 4.6256 5.4280 5.4280 5.4844 5.4844 5.6264 5.6264 5.6973 5.6973 5.7555 5.7555 5.8519 5.8519 6.1403 6.1403 6.1555 6.1555 6.4976 6.4976 6.4991 6.4991 7.7018 7.7018 7.7215 7.7215 10.8965 10.8965 10.9500 10.9500 12.2597 12.2597 12.2721 12.2721 13.4543 13.4655 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 0.1587 ( 5058 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5803 -33.5803 -33.5803 -33.5803 -33.3023 -33.3023 -33.3023 -33.3023 -33.2811 -33.2811 -33.2811 -33.2811 -1.6390 -1.6390 -1.6383 -1.6383 3.2411 3.2411 3.2454 3.2454 5.0357 5.0357 5.0544 5.0544 5.4378 5.4378 5.4873 5.4873 5.5899 5.5899 5.6472 5.6472 5.7631 5.7631 5.8503 5.8503 6.1033 6.1033 6.1034 6.1034 6.7652 6.7652 6.7698 6.7698 8.0355 8.0355 8.0381 8.0381 10.1913 10.1913 10.2096 10.2096 12.3728 12.3728 12.3741 12.3741 14.0373 14.0380 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 = 0.1667-0.5000-0.3175 ( 5056 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5803 -33.5803 -33.5803 -33.5803 -33.3023 -33.3023 -33.3023 -33.3023 -33.2811 -33.2811 -33.2811 -33.2811 -1.6089 -1.6089 -1.6082 -1.6082 2.9343 2.9343 2.9381 2.9381 5.2907 5.2907 5.3079 5.3079 5.4242 5.4242 5.4429 5.4429 5.5507 5.5507 5.6191 5.6191 5.7708 5.7708 5.8516 5.8516 6.0848 6.0848 6.0908 6.0908 6.9798 6.9798 6.9917 6.9917 8.5550 8.5550 8.6249 8.6249 9.6747 9.6747 9.7373 9.7373 11.6668 11.6668 11.6798 11.6798 14.4054 14.4265 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 ( 5061 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5805 -33.5805 -33.5803 -33.5803 -33.3025 -33.3025 -33.3022 -33.3022 -33.2813 -33.2813 -33.2812 -33.2812 -1.8929 -1.8929 -1.1388 -1.1388 3.7714 3.7714 3.8834 3.8834 4.4464 4.4464 4.6795 4.6795 5.3805 5.3805 5.4505 5.4505 5.5795 5.5795 5.5902 5.5902 5.7819 5.7819 6.0186 6.0186 6.0920 6.0920 6.2276 6.2276 6.7496 6.7496 6.8590 6.8590 7.1808 7.1808 7.3447 7.3447 9.5600 9.5600 9.7043 9.7043 10.7116 10.7116 11.7540 11.7540 14.2241 14.2241 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 = 0.3333 0.3333 0.1587 ( 5059 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5805 -33.5805 -33.5803 -33.5803 -33.3025 -33.3025 -33.3022 -33.3022 -33.2813 -33.2813 -33.2812 -33.2812 -1.8219 -1.8219 -1.1950 -1.1950 3.3977 3.3977 4.0850 4.0850 4.3532 4.3532 5.0837 5.0837 5.3134 5.3134 5.3913 5.3913 5.4461 5.4461 5.5788 5.5788 5.7057 5.7057 5.9774 5.9774 6.0936 6.0936 6.2157 6.2157 6.4093 6.4093 6.7285 6.7285 7.3566 7.3566 7.8631 7.8631 9.6400 9.6400 10.4532 10.4532 10.7142 10.7142 12.2460 12.2460 13.6284 13.6284 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 0.3333-0.3175 ( 5078 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5804 -33.5804 -33.5804 -33.5804 -33.3024 -33.3024 -33.3024 -33.3024 -33.2813 -33.2813 -33.2813 -33.2813 -1.7307 -1.7307 -1.2720 -1.2720 3.1450 3.1450 4.3409 4.3409 4.5721 4.5721 4.7750 4.7750 5.2410 5.2410 5.3053 5.3053 5.4193 5.4193 5.6268 5.6268 5.6667 5.6667 5.8242 5.8242 6.0725 6.0725 6.2080 6.2080 6.2553 6.2553 6.8669 6.8669 7.3600 7.3600 8.6585 8.6585 9.7735 9.7735 10.0167 10.0167 12.2054 12.2054 12.3221 12.3221 13.2264 13.2264 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 ( 5046 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5805 -33.5805 -33.5805 -33.5805 -33.3024 -33.3024 -33.3024 -33.3024 -33.2814 -33.2814 -33.2814 -33.2814 -1.3729 -1.3729 -1.3721 -1.3721 3.6059 3.6059 3.6154 3.6154 4.8005 4.8005 4.8047 4.8047 5.3157 5.3157 5.3600 5.3600 5.7022 5.7022 5.7140 5.7140 5.9616 5.9616 5.9803 5.9803 6.2945 6.2945 6.3031 6.3031 6.5362 6.5362 6.5510 6.5510 6.8809 6.8809 6.9050 6.9050 9.5387 9.5387 9.5746 9.5746 10.3023 10.3023 10.3065 10.3065 15.3656 15.3666 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 0.1587 ( 5064 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5805 -33.5805 -33.5805 -33.5805 -33.3024 -33.3024 -33.3024 -33.3024 -33.2814 -33.2814 -33.2814 -33.2814 -1.3553 -1.3553 -1.3546 -1.3546 3.5940 3.5940 3.6044 3.6044 4.8226 4.8226 4.8235 4.8235 5.2380 5.2380 5.2845 5.2845 5.5472 5.5472 5.5661 5.5661 5.8025 5.8025 5.8189 5.8189 6.1463 6.1463 6.1615 6.1615 6.3826 6.3826 6.3943 6.3943 7.5549 7.5549 7.5610 7.5610 9.4137 9.4137 9.4139 9.4139 11.4758 11.4758 11.4940 11.4940 13.9101 13.9198 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 0.1745 0.1745 0.1722 0.1722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3175 ( 5056 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5805 -33.5805 -33.5805 -33.5805 -33.3024 -33.3024 -33.3024 -33.3024 -33.2814 -33.2814 -33.2814 -33.2814 -1.3375 -1.3375 -1.3366 -1.3366 3.5696 3.5696 3.5808 3.5808 4.7881 4.7881 4.8001 4.8001 5.2621 5.2621 5.2853 5.2853 5.5167 5.5167 5.5240 5.5240 5.6189 5.6189 5.6401 5.6401 6.0909 6.0909 6.1175 6.1175 6.2723 6.2723 6.3011 6.3011 7.7170 7.7170 7.7267 7.7267 10.3328 10.3328 10.3786 10.3786 11.6181 11.6181 11.6698 11.6698 13.6878 13.6883 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 ( 5088 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5806 -33.5806 -33.5806 -33.5806 -33.3025 -33.3025 -33.3025 -33.3025 -33.2816 -33.2816 -33.2816 -33.2816 -1.1984 -1.1984 -1.1984 -1.1984 3.4048 3.4048 3.4048 3.4048 4.8188 4.8188 4.8188 4.8188 5.3000 5.3000 5.3000 5.3000 5.9698 5.9698 5.9698 5.9698 6.2168 6.2168 6.2168 6.2168 6.2955 6.2955 6.2955 6.2955 6.5470 6.5470 6.5470 6.5470 6.7296 6.7296 6.7296 6.7296 8.8700 8.8700 8.8700 8.8700 9.4230 9.4230 9.4230 9.4230 16.3707 16.3707 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 0.0962 0.0962 0.0962 0.0962 0.0000 0.0000 k =-0.5000-0.5000 0.1587 ( 5064 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5806 -33.5806 -33.5806 -33.5806 -33.3025 -33.3025 -33.3025 -33.3025 -33.2816 -33.2816 -33.2816 -33.2816 -1.1890 -1.1890 -1.1890 -1.1890 3.6174 3.6174 3.6174 3.6174 4.9099 4.9099 4.9099 4.9099 5.1234 5.1234 5.1234 5.1234 5.6921 5.6921 5.6921 5.6921 5.8301 5.8301 5.8301 5.8301 5.9875 5.9875 5.9875 5.9875 6.2313 6.2313 6.2313 6.2313 7.2042 7.2042 7.2042 7.2042 9.7517 9.7517 9.7517 9.7517 10.3749 10.3749 10.3749 10.3749 14.7342 14.7343 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 =-0.5000-0.5000-0.3175 ( 5016 PWs) bands (ev): -66.6349 -66.6349 -66.6349 -66.6349 -33.5805 -33.5805 -33.5805 -33.5805 -33.3024 -33.3024 -33.3024 -33.3024 -33.2815 -33.2815 -33.2815 -33.2815 -1.1795 -1.1795 -1.1795 -1.1795 4.0759 4.0759 4.0759 4.0759 4.4878 4.4878 4.4878 4.4878 5.1907 5.1907 5.1907 5.1907 5.2833 5.2833 5.2833 5.2833 5.5100 5.5100 5.5100 5.5100 5.9815 5.9815 5.9815 5.9815 6.2296 6.2296 6.2296 6.2296 7.3083 7.3083 7.3083 7.3083 10.9334 10.9334 10.9334 10.9334 12.0714 12.0714 12.0714 12.0714 13.0832 13.0832 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 9.3925 ev ! total energy = -539.82861316 Ry Harris-Foulkes estimate = -539.82861316 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -334.38557825 Ry hartree contribution = 202.33009697 Ry xc contribution = -147.57713973 Ry ewald contribution = -260.19587810 Ry smearing contrib. (-TS) = -0.00011404 Ry convergence has been achieved in 8 iterations Writing output data file MgCuAs.save init_run : 1.38s CPU 1.47s WALL ( 1 calls) electrons : 33.28s CPU 33.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 28.14s CPU 28.65s WALL ( 9 calls) sum_band : 4.62s CPU 4.68s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.47s CPU 0.49s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 570 calls) cegterg : 27.02s CPU 27.42s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.68s WALL ( 270 calls) addusdens : 0.39s CPU 0.39s WALL ( 9 calls) Called by *egterg: h_psi : 16.88s CPU 17.21s WALL ( 1120 calls) s_psi : 0.84s CPU 0.91s WALL ( 1120 calls) g_psi : 0.05s CPU 0.05s WALL ( 820 calls) cdiaghg : 6.95s CPU 6.92s WALL ( 1060 calls) cegterg:over : 1.01s CPU 1.01s WALL ( 820 calls) cegterg:upda : 0.88s CPU 0.87s WALL ( 820 calls) cegterg:last : 0.26s CPU 0.31s WALL ( 270 calls) cdiaghg:chol : 0.41s CPU 0.41s WALL ( 1060 calls) cdiaghg:inve : 0.20s CPU 0.25s WALL ( 1060 calls) cdiaghg:para : 0.38s CPU 0.41s WALL ( 2120 calls) Called by h_psi: h_psi:vloc : 14.61s CPU 14.87s WALL ( 1120 calls) h_psi:vnl : 2.22s CPU 2.25s WALL ( 1120 calls) add_vuspsi : 1.09s CPU 1.08s WALL ( 1120 calls) General routines calbec : 1.50s CPU 1.54s WALL ( 1390 calls) fft : 0.10s CPU 0.10s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 16.03s CPU 16.49s WALL ( 207444 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 6.18s CPU 6.28s WALL ( 207789 calls) PWSCF : 37.95s CPU 39.93s WALL This run was terminated on: 20:37:33 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=