Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:11: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 41 11 3345 1931 291 Max 60 42 12 3350 1946 300 Sum 2145 1481 421 120509 69751 10673 bravais-lattice index = 14 lattice parameter (alat) = 8.3564 a.u. unit-cell volume = 941.9124 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.356368 celldm(2)= 1.000000 celldm(3)= 1.614202 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 1.614202 ) 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 0.619501 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) Mg 10.00 24.30500 Mg( 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 0.1548753), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3097506), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1548753), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3097506), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1548753), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3097506), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1548753), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3097506), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1548753), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3097506), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1548753), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3097506), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1548753), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3097506), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1548753), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3097506), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1548753), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3097506), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1548753), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3097506), 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: 120509 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 69751 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 512, 58) NL pseudopotentials 0.33 Mb ( 256, 84) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3350) G-vector shells 0.01 Mb ( 1621) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.81 Mb ( 512, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.15 Mb ( 84, 2, 58) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 47.98512, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 28.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 1.5 total cpu time spent up to now is 10.4 secs total energy = -489.20950243 Ry Harris-Foulkes estimate = -489.34085725 Ry estimated scf accuracy < 0.21995134 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 2.8 total cpu time spent up to now is 14.5 secs total energy = -489.26074141 Ry Harris-Foulkes estimate = -489.29376783 Ry estimated scf accuracy < 0.05999393 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.3 total cpu time spent up to now is 18.4 secs total energy = -489.27288607 Ry Harris-Foulkes estimate = -489.27508857 Ry estimated scf accuracy < 0.00427717 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-06, avg # of iterations = 4.0 total cpu time spent up to now is 23.0 secs total energy = -489.27385338 Ry Harris-Foulkes estimate = -489.27510340 Ry estimated scf accuracy < 0.00321267 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 2.6 total cpu time spent up to now is 26.9 secs total energy = -489.27441102 Ry Harris-Foulkes estimate = -489.27440981 Ry estimated scf accuracy < 0.00000351 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-09, avg # of iterations = 4.0 total cpu time spent up to now is 32.3 secs total energy = -489.27441564 Ry Harris-Foulkes estimate = -489.27441510 Ry estimated scf accuracy < 0.00000037 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-10, avg # of iterations = 2.4 total cpu time spent up to now is 36.4 secs total energy = -489.27441578 Ry Harris-Foulkes estimate = -489.27441579 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-11, avg # of iterations = 2.1 total cpu time spent up to now is 40.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8703 PWs) bands (ev): -71.0792 -71.0792 -71.0766 -71.0766 -47.7403 -47.7403 -47.7394 -47.7394 -38.0308 -38.0308 -38.0197 -38.0197 -37.7465 -37.7465 -37.7396 -37.7396 -37.7360 -37.7360 -37.7270 -37.7270 -19.7889 -19.7889 -19.7813 -19.7813 -19.6168 -19.6168 -19.6092 -19.6092 -19.6024 -19.6024 -19.5943 -19.5943 -5.9794 -5.9794 -5.1258 -5.1258 0.8384 0.8384 2.8151 2.8151 2.9309 2.9309 3.7551 3.7551 4.1019 4.1019 4.2366 4.2366 5.1733 5.1733 5.7154 5.7154 6.8070 6.8070 8.8162 9.2480 9.2480 9.2750 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 k = 0.0000 0.0000 0.1549 ( 8759 PWs) bands (ev): -71.0792 -71.0792 -71.0766 -71.0766 -47.7403 -47.7403 -47.7394 -47.7394 -38.0310 -38.0310 -38.0198 -38.0198 -37.7468 -37.7468 -37.7397 -37.7397 -37.7360 -37.7360 -37.7271 -37.7271 -19.7889 -19.7889 -19.7815 -19.7815 -19.6169 -19.6169 -19.6094 -19.6094 -19.6025 -19.6025 -19.5945 -19.5945 -5.9346 -5.9346 -5.1902 -5.1902 1.0488 1.0488 2.8548 2.8548 2.9712 2.9712 3.0764 3.0764 3.9839 3.9839 4.1469 4.1469 5.7198 5.7198 6.1692 6.1692 6.9095 6.9095 8.4843 8.4843 9.2983 9.2983 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 k = 0.0000 0.0000-0.3098 ( 8740 PWs) bands (ev): -71.0792 -71.0792 -71.0766 -71.0766 -47.7403 -47.7403 -47.7394 -47.7394 -38.0309 -38.0309 -38.0198 -38.0198 -37.7467 -37.7467 -37.7396 -37.7396 -37.7359 -37.7359 -37.7271 -37.7271 -19.7888 -19.7888 -19.7815 -19.7815 -19.6167 -19.6167 -19.6095 -19.6095 -19.6024 -19.6024 -19.5945 -19.5945 -5.8813 -5.8813 -5.2628 -5.2628 1.3715 1.3715 2.4693 2.4693 2.9010 2.9010 3.0170 3.0170 3.8910 3.8910 4.0541 4.0541 5.9959 5.9959 6.8584 6.8584 7.0477 7.0477 8.1643 8.1643 8.5123 8.5123 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 k = 0.0000 0.1667-0.0000 ( 8724 PWs) bands (ev): -71.0791 -71.0791 -71.0768 -71.0768 -47.7402 -47.7402 -47.7394 -47.7394 -38.0302 -38.0302 -38.0204 -38.0204 -37.7454 -37.7454 -37.7395 -37.7395 -37.7362 -37.7362 -37.7284 -37.7284 -19.7886 -19.7886 -19.7821 -19.7821 -19.6165 -19.6165 -19.6102 -19.6102 -19.6019 -19.6019 -19.5952 -19.5952 -5.8697 -5.8697 -5.1057 -5.1057 0.9423 0.9423 1.9954 1.9954 2.9969 2.9969 3.1027 3.1027 3.8610 3.8610 4.1717 4.1717 6.0815 6.0815 6.1291 6.1291 7.7302 7.7302 8.6895 8.6895 9.2335 9.2335 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 k = 0.0000 0.1667 0.1549 ( 8707 PWs) bands (ev): -71.0791 -71.0791 -71.0768 -71.0768 -47.7402 -47.7402 -47.7394 -47.7394 -38.0301 -38.0301 -38.0205 -38.0205 -37.7453 -37.7453 -37.7393 -37.7393 -37.7362 -37.7362 -37.7284 -37.7284 -19.7885 -19.7885 -19.7822 -19.7822 -19.6164 -19.6164 -19.6103 -19.6103 -19.6018 -19.6018 -19.5952 -19.5952 -5.8282 -5.8282 -5.1609 -5.1609 1.0586 1.0586 1.9361 1.9361 2.9755 2.9755 3.0483 3.0483 3.7866 3.7866 4.0952 4.0952 6.2117 6.2117 6.4714 6.4714 7.8117 7.8117 8.6511 8.6511 8.9988 8.9988 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 k = 0.0000 0.1667-0.3098 ( 8702 PWs) bands (ev): -71.0791 -71.0791 -71.0768 -71.0768 -47.7402 -47.7402 -47.7394 -47.7394 -38.0302 -38.0302 -38.0204 -38.0204 -37.7454 -37.7454 -37.7394 -37.7394 -37.7361 -37.7361 -37.7283 -37.7283 -19.7884 -19.7884 -19.7822 -19.7822 -19.6163 -19.6163 -19.6103 -19.6103 -19.6018 -19.6018 -19.5953 -19.5953 -5.7790 -5.7790 -5.2238 -5.2238 1.2584 1.2584 1.7146 1.7146 3.0657 3.0657 3.1885 3.1885 3.4742 3.4742 4.0068 4.0068 6.3790 6.3790 7.2072 7.2072 7.6809 7.6809 8.0676 8.0676 8.9011 8.9011 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 k = 0.0000 0.3333-0.0000 ( 8712 PWs) bands (ev): -71.0786 -71.0786 -71.0773 -71.0773 -47.7400 -47.7400 -47.7396 -47.7396 -38.0281 -38.0281 -38.0225 -38.0225 -37.7418 -37.7418 -37.7388 -37.7388 -37.7370 -37.7370 -37.7320 -37.7320 -19.7876 -19.7876 -19.7840 -19.7840 -19.6156 -19.6156 -19.6122 -19.6122 -19.6007 -19.6007 -19.5971 -19.5971 -5.5879 -5.5879 -5.1134 -5.1134 0.9930 0.9930 1.0501 1.0501 2.3493 2.3493 3.3298 3.3298 3.4413 3.4413 4.0689 4.0689 6.6519 6.6519 7.1039 7.1039 8.3940 8.3940 8.8531 8.8531 9.2642 9.2642 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 k = 0.0000 0.3333 0.1549 ( 8727 PWs) bands (ev): -71.0786 -71.0786 -71.0773 -71.0773 -47.7400 -47.7400 -47.7396 -47.7396 -38.0281 -38.0281 -38.0225 -38.0225 -37.7419 -37.7419 -37.7388 -37.7388 -37.7370 -37.7370 -37.7321 -37.7321 -19.7877 -19.7877 -19.7840 -19.7840 -19.6156 -19.6156 -19.6122 -19.6122 -19.6008 -19.6008 -19.5972 -19.5972 -5.5583 -5.5583 -5.1422 -5.1422 0.8009 0.8009 1.0174 1.0174 2.6571 2.6571 3.3616 3.3616 3.6126 3.6126 4.0361 4.0361 6.4942 6.4942 6.9090 6.9090 7.9816 7.9816 8.9438 8.9438 9.0343 9.0344 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 k = 0.0000 0.3333-0.3098 ( 8692 PWs) bands (ev): -71.0786 -71.0786 -71.0773 -71.0773 -47.7400 -47.7400 -47.7396 -47.7396 -38.0280 -38.0280 -38.0225 -38.0225 -37.7418 -37.7418 -37.7387 -37.7387 -37.7369 -37.7369 -37.7320 -37.7320 -19.7876 -19.7876 -19.7839 -19.7839 -19.6155 -19.6155 -19.6122 -19.6122 -19.6007 -19.6007 -19.5970 -19.5970 -5.5236 -5.5236 -5.1761 -5.1761 0.7899 0.7899 0.8161 0.8161 3.2317 3.2317 3.3874 3.3874 3.4815 3.4815 3.9922 3.9922 6.5247 6.5247 6.9250 6.9250 7.2480 7.2480 8.8377 8.8377 9.2183 9.2185 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 k = 0.0000-0.5000 0.0000 ( 8702 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0252 -38.0252 -38.0252 -38.0252 -37.7379 -37.7379 -37.7379 -37.7379 -37.7369 -37.7369 -37.7369 -37.7369 -19.7860 -19.7860 -19.7860 -19.7860 -19.6141 -19.6141 -19.6141 -19.6141 -19.5991 -19.5991 -19.5991 -19.5991 -5.2783 -5.2783 -5.2783 -5.2783 0.7653 0.7653 0.7653 0.7653 2.7235 2.7235 2.7235 2.7235 3.7619 3.7619 3.7619 3.7619 7.3695 7.3695 7.3695 7.3695 8.5995 8.5995 8.5995 8.5995 8.8933 8.8935 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 k = 0.0000-0.5000 0.1549 ( 8712 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0253 -38.0253 -38.0253 -38.0253 -37.7379 -37.7379 -37.7379 -37.7379 -37.7369 -37.7369 -37.7369 -37.7369 -19.7860 -19.7860 -19.7860 -19.7860 -19.6141 -19.6141 -19.6141 -19.6141 -19.5991 -19.5991 -19.5991 -19.5991 -5.2733 -5.2733 -5.2733 -5.2733 0.6084 0.6084 0.6084 0.6084 3.0824 3.0824 3.0824 3.0824 3.7695 3.7695 3.7695 3.7695 6.9224 6.9224 6.9224 6.9224 8.0136 8.0136 8.0136 8.0136 8.8739 8.8739 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 k = 0.0000-0.5000-0.3098 ( 8712 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0253 -38.0253 -38.0253 -38.0253 -37.7379 -37.7379 -37.7379 -37.7379 -37.7370 -37.7370 -37.7370 -37.7370 -19.7860 -19.7860 -19.7860 -19.7860 -19.6141 -19.6141 -19.6141 -19.6141 -19.5991 -19.5991 -19.5991 -19.5991 -5.2683 -5.2683 -5.2683 -5.2683 0.4797 0.4797 0.4797 0.4797 3.4623 3.4623 3.4623 3.4623 3.7864 3.7864 3.7864 3.7864 6.3699 6.3699 6.3699 6.3699 8.0177 8.0177 8.0177 8.0177 8.7498 8.7498 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 k = 0.1667 0.1667-0.0000 ( 8737 PWs) bands (ev): -71.0789 -71.0789 -71.0769 -71.0769 -47.7402 -47.7402 -47.7395 -47.7395 -38.0296 -38.0296 -38.0212 -38.0212 -37.7448 -37.7448 -37.7387 -37.7387 -37.7369 -37.7369 -37.7292 -37.7292 -19.7884 -19.7884 -19.7828 -19.7828 -19.6163 -19.6163 -19.6109 -19.6109 -19.6016 -19.6016 -19.5960 -19.5960 -5.7649 -5.7649 -5.0818 -5.0818 1.0332 1.0332 2.0846 2.0846 2.1911 2.1911 2.8715 2.8715 3.6107 3.6107 3.9198 3.9198 6.7807 6.7807 6.9203 6.9203 8.2239 8.2239 8.3118 8.3118 9.0305 9.0305 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 k = 0.1667 0.1667 0.1549 ( 8706 PWs) bands (ev): -71.0789 -71.0789 -71.0769 -71.0769 -47.7401 -47.7401 -47.7395 -47.7395 -38.0295 -38.0295 -38.0211 -38.0211 -37.7447 -37.7447 -37.7386 -37.7386 -37.7368 -37.7368 -37.7291 -37.7291 -19.7883 -19.7883 -19.7828 -19.7828 -19.6162 -19.6162 -19.6109 -19.6109 -19.6016 -19.6016 -19.5960 -19.5960 -5.7267 -5.7267 -5.1293 -5.1293 1.0901 1.0901 1.9673 1.9673 2.1596 2.1596 3.0559 3.0559 3.4950 3.4950 3.9268 3.9268 6.9444 6.9444 7.0379 7.0379 8.3432 8.3432 8.5806 8.5806 8.6710 8.6710 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 k = 0.1667 0.1667-0.3098 ( 8694 PWs) bands (ev): -71.0789 -71.0789 -71.0769 -71.0769 -47.7401 -47.7401 -47.7395 -47.7395 -38.0295 -38.0295 -38.0211 -38.0211 -37.7448 -37.7448 -37.7386 -37.7386 -37.7368 -37.7368 -37.7291 -37.7291 -19.7883 -19.7883 -19.7828 -19.7828 -19.6161 -19.6161 -19.6109 -19.6109 -19.6016 -19.6016 -19.5959 -19.5959 -5.6814 -5.6814 -5.1839 -5.1839 1.2006 1.2006 1.7136 1.7136 2.2131 2.2131 3.3434 3.3434 3.5768 3.5768 3.6067 3.6067 7.1433 7.1433 7.4230 7.4230 7.9128 7.9128 8.4431 8.4431 8.7679 8.7679 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 k = 0.1667 0.3333-0.0000 ( 8730 PWs) bands (ev): -71.0785 -71.0785 -71.0773 -71.0773 -47.7400 -47.7400 -47.7396 -47.7396 -38.0278 -38.0278 -38.0229 -38.0229 -37.7432 -37.7432 -37.7386 -37.7386 -37.7368 -37.7368 -37.7312 -37.7312 -19.7876 -19.7876 -19.7844 -19.7844 -19.6156 -19.6156 -19.6125 -19.6125 -19.6009 -19.6009 -19.5977 -19.5977 -5.4987 -5.4987 -5.0752 -5.0752 1.0507 1.0507 1.1619 1.1619 2.3862 2.3862 2.5462 2.5462 3.4008 3.4008 3.5458 3.5458 7.0234 7.0234 7.5369 7.5369 7.9535 7.9535 8.3987 8.3987 8.6581 8.6581 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 k = 0.1667 0.3333 0.1549 ( 8726 PWs) bands (ev): -71.0785 -71.0785 -71.0773 -71.0773 -47.7400 -47.7400 -47.7396 -47.7396 -38.0278 -38.0278 -38.0230 -38.0230 -37.7432 -37.7432 -37.7386 -37.7386 -37.7367 -37.7367 -37.7312 -37.7312 -19.7876 -19.7876 -19.7844 -19.7844 -19.6155 -19.6155 -19.6125 -19.6125 -19.6009 -19.6009 -19.5977 -19.5977 -5.4716 -5.4716 -5.1002 -5.1002 0.9149 0.9149 1.1051 1.1051 2.3429 2.3429 2.8963 2.8963 3.3394 3.3394 3.6603 3.6603 6.8894 6.8894 7.5502 7.5502 8.0444 8.0444 8.1161 8.1161 8.7227 8.7227 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 k = 0.1667 0.3333-0.3098 ( 8718 PWs) bands (ev): -71.0785 -71.0785 -71.0773 -71.0773 -47.7400 -47.7400 -47.7396 -47.7396 -38.0277 -38.0277 -38.0230 -38.0230 -37.7431 -37.7431 -37.7386 -37.7386 -37.7366 -37.7366 -37.7312 -37.7312 -19.7875 -19.7875 -19.7844 -19.7844 -19.6155 -19.6155 -19.6125 -19.6125 -19.6009 -19.6009 -19.5977 -19.5977 -5.4400 -5.4400 -5.1299 -5.1299 0.8762 0.8762 0.9602 0.9602 2.4030 2.4030 3.0961 3.0961 3.4051 3.4051 3.6964 3.6964 6.7970 6.7970 7.6223 7.6223 7.8509 7.8509 7.8786 7.8786 9.0361 9.0361 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 k = 0.1667-0.5000 0.0000 ( 8714 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0254 -38.0254 -38.0254 -38.0254 -37.7410 -37.7410 -37.7408 -37.7408 -37.7340 -37.7340 -37.7339 -37.7339 -19.7862 -19.7862 -19.7862 -19.7862 -19.6147 -19.6147 -19.6136 -19.6136 -19.6001 -19.6001 -19.5989 -19.5989 -5.2146 -5.2146 -5.2145 -5.2145 0.8387 0.8387 0.8491 0.8491 2.6958 2.6958 2.7616 2.7616 3.1335 3.1335 3.1849 3.1849 7.1720 7.1720 7.1758 7.1758 8.2531 8.2531 8.3028 8.3028 8.6875 8.6896 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 k = 0.1667-0.5000 0.1549 ( 8724 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0254 -38.0254 -38.0254 -38.0254 -37.7410 -37.7410 -37.7409 -37.7409 -37.7340 -37.7340 -37.7339 -37.7339 -19.7862 -19.7862 -19.7862 -19.7862 -19.6148 -19.6148 -19.6137 -19.6137 -19.6001 -19.6001 -19.5989 -19.5989 -5.2100 -5.2100 -5.2099 -5.2099 0.7151 0.7151 0.7246 0.7246 2.8236 2.8236 2.9057 2.9057 3.2409 3.2409 3.3110 3.3110 6.9608 6.9608 6.9685 6.9685 8.1032 8.1032 8.1037 8.1037 9.0750 9.0760 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 k = 0.1667-0.5000-0.3098 ( 8728 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0254 -38.0254 -38.0254 -38.0254 -37.7410 -37.7410 -37.7409 -37.7409 -37.7340 -37.7340 -37.7339 -37.7339 -19.7862 -19.7862 -19.7862 -19.7862 -19.6148 -19.6148 -19.6137 -19.6137 -19.6001 -19.6001 -19.5990 -19.5990 -5.2054 -5.2054 -5.2053 -5.2053 0.6087 0.6087 0.6177 0.6177 2.9079 2.9079 2.9920 2.9920 3.3954 3.3954 3.4703 3.4703 6.8917 6.8917 6.9116 6.9116 7.7510 7.7510 7.7787 7.7787 9.0930 9.0935 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 k = 0.3333 0.3333-0.0000 ( 8728 PWs) bands (ev): -71.0782 -71.0782 -71.0776 -71.0776 -47.7399 -47.7399 -47.7396 -47.7396 -38.0270 -38.0270 -38.0241 -38.0241 -37.7441 -37.7441 -37.7413 -37.7413 -37.7337 -37.7337 -37.7305 -37.7305 -19.7872 -19.7872 -19.7855 -19.7855 -19.6153 -19.6153 -19.6133 -19.6133 -19.6010 -19.6010 -19.5989 -19.5989 -5.2815 -5.2815 -5.0198 -5.0198 1.0187 1.0187 1.1511 1.1511 1.9911 1.9911 2.4582 2.4582 2.8828 2.8828 3.3520 3.3520 6.1124 6.1124 6.8449 6.8449 7.2119 7.2119 8.1998 8.1998 10.1655 10.1656 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 k = 0.3333 0.3333 0.1549 ( 8748 PWs) bands (ev): -71.0782 -71.0782 -71.0776 -71.0776 -47.7399 -47.7399 -47.7397 -47.7397 -38.0270 -38.0270 -38.0242 -38.0242 -37.7441 -37.7441 -37.7415 -37.7415 -37.7337 -37.7337 -37.7306 -37.7306 -19.7873 -19.7873 -19.7855 -19.7855 -19.6153 -19.6153 -19.6133 -19.6133 -19.6011 -19.6011 -19.5989 -19.5989 -5.2628 -5.2628 -5.0334 -5.0334 0.9616 0.9616 1.2043 1.2043 1.7062 1.7062 2.7182 2.7182 2.8171 2.8171 3.4063 3.4063 6.2808 6.2808 6.9405 6.9405 7.7425 7.7425 8.4993 8.4993 8.9379 8.9379 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 k = 0.3333 0.3333-0.3098 ( 8728 PWs) bands (ev): -71.0782 -71.0782 -71.0776 -71.0776 -47.7399 -47.7399 -47.7397 -47.7397 -38.0269 -38.0269 -38.0242 -38.0242 -37.7440 -37.7440 -37.7415 -37.7415 -37.7336 -37.7336 -37.7306 -37.7306 -19.7873 -19.7873 -19.7855 -19.7855 -19.6153 -19.6153 -19.6133 -19.6133 -19.6010 -19.6010 -19.5988 -19.5988 -5.2413 -5.2413 -5.0498 -5.0498 0.9061 0.9061 1.2660 1.2660 1.5485 1.5485 2.5734 2.5734 3.0059 3.0059 3.4800 3.4800 6.6322 6.6322 7.0176 7.0176 8.1639 8.1639 8.6688 8.6688 8.9233 8.9233 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 k = 0.3333-0.5000 0.0000 ( 8744 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0257 -38.0257 -38.0256 -38.0256 -37.7435 -37.7435 -37.7434 -37.7434 -37.7315 -37.7315 -37.7314 -37.7314 -19.7866 -19.7866 -19.7865 -19.7865 -19.6150 -19.6150 -19.6139 -19.6139 -19.6008 -19.6008 -19.5996 -19.5996 -5.0775 -5.0775 -5.0774 -5.0774 0.8828 0.8828 0.8999 0.8999 2.3563 2.3563 2.4497 2.4497 2.8738 2.8738 2.9522 2.9522 6.0562 6.0562 6.0705 6.0705 7.3532 7.3532 7.3718 7.3718 10.9184 10.9184 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 k = 0.3333-0.5000 0.1549 ( 8728 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0256 -38.0256 -38.0256 -38.0256 -37.7435 -37.7435 -37.7434 -37.7434 -37.7314 -37.7314 -37.7314 -37.7314 -19.7866 -19.7866 -19.7865 -19.7865 -19.6150 -19.6150 -19.6139 -19.6139 -19.6008 -19.6008 -19.5996 -19.5996 -5.0739 -5.0739 -5.0738 -5.0738 0.8764 0.8764 0.8963 0.8963 2.2069 2.2069 2.2834 2.2834 2.9649 2.9649 3.0242 3.0242 6.2863 6.2863 6.2969 6.2969 7.8464 7.8464 7.8600 7.8600 9.7745 9.7749 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 k = 0.3333-0.5000-0.3098 ( 8760 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0257 -38.0257 -38.0257 -38.0257 -37.7436 -37.7436 -37.7434 -37.7434 -37.7315 -37.7315 -37.7314 -37.7314 -19.7866 -19.7866 -19.7866 -19.7866 -19.6151 -19.6151 -19.6139 -19.6139 -19.6009 -19.6009 -19.5997 -19.5997 -5.0704 -5.0704 -5.0703 -5.0703 0.8670 0.8670 0.8898 0.8898 2.1101 2.1101 2.1864 2.1864 2.9761 2.9761 3.0326 3.0326 6.7785 6.7785 6.7840 6.7840 8.0569 8.0569 8.0629 8.0629 9.3356 9.3434 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 k =-0.5000-0.5000 0.0000 ( 8752 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0258 -38.0258 -38.0258 -38.0258 -37.7444 -37.7444 -37.7444 -37.7444 -37.7305 -37.7305 -37.7305 -37.7305 -19.7867 -19.7867 -19.7867 -19.7867 -19.6146 -19.6146 -19.6146 -19.6146 -19.6006 -19.6006 -19.6006 -19.6006 -5.0033 -5.0033 -5.0033 -5.0033 0.7951 0.7951 0.7951 0.7951 2.5632 2.5632 2.5632 2.5632 2.6793 2.6793 2.6793 2.6793 5.7542 5.7542 5.7542 5.7542 6.8345 6.8345 6.8345 6.8345 12.0624 12.0624 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 k =-0.5000-0.5000 0.1549 ( 8728 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0257 -38.0257 -38.0257 -38.0257 -37.7443 -37.7443 -37.7443 -37.7443 -37.7305 -37.7305 -37.7305 -37.7305 -19.7867 -19.7867 -19.7867 -19.7867 -19.6146 -19.6146 -19.6146 -19.6146 -19.6005 -19.6005 -19.6005 -19.6005 -5.0003 -5.0003 -5.0003 -5.0003 0.8503 0.8503 0.8503 0.8503 2.4136 2.4136 2.4136 2.4136 2.5489 2.5489 2.5489 2.5489 6.1744 6.1744 6.1744 6.1744 7.3888 7.3888 7.3888 7.3888 10.5755 10.5755 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 k =-0.5000-0.5000-0.3098 ( 8728 PWs) bands (ev): -71.0779 -71.0779 -71.0779 -71.0779 -47.7398 -47.7398 -47.7398 -47.7398 -38.0257 -38.0257 -38.0257 -38.0257 -37.7443 -37.7443 -37.7443 -37.7443 -37.7305 -37.7305 -37.7305 -37.7305 -19.7867 -19.7867 -19.7867 -19.7867 -19.6146 -19.6146 -19.6146 -19.6146 -19.6005 -19.6005 -19.6005 -19.6005 -4.9974 -4.9974 -4.9974 -4.9974 0.9143 0.9143 0.9143 0.9143 2.2610 2.2610 2.2610 2.2610 2.4376 2.4376 2.4376 2.4376 6.7074 6.7074 6.7074 6.7074 8.6506 8.6506 8.6506 8.6506 8.9317 8.9317 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 the Fermi energy is 4.6149 ev ! total energy = -489.27441578 Ry Harris-Foulkes estimate = -489.27441578 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -403.88466707 Ry hartree contribution = 205.67841641 Ry xc contribution = -87.89438811 Ry ewald contribution = -203.17377701 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaMgAs.save init_run : 1.32s CPU 1.39s WALL ( 1 calls) electrons : 37.17s CPU 37.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.14s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 32.05s CPU 32.59s WALL ( 9 calls) sum_band : 4.84s CPU 4.92s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 0.18s CPU 0.19s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.13s WALL ( 570 calls) cegterg : 31.18s CPU 31.62s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.14s WALL ( 270 calls) addusdens : 0.19s CPU 0.20s WALL ( 9 calls) Called by *egterg: h_psi : 20.56s CPU 20.93s WALL ( 1075 calls) s_psi : 0.62s CPU 0.62s WALL ( 1075 calls) g_psi : 0.07s CPU 0.07s WALL ( 775 calls) cdiaghg : 5.99s CPU 6.10s WALL ( 1015 calls) cegterg:over : 1.36s CPU 1.35s WALL ( 775 calls) cegterg:upda : 1.23s CPU 1.28s WALL ( 775 calls) cegterg:last : 0.52s CPU 0.50s WALL ( 270 calls) cdiaghg:chol : 0.35s CPU 0.36s WALL ( 1015 calls) cdiaghg:inve : 0.13s CPU 0.21s WALL ( 1015 calls) cdiaghg:para : 0.28s CPU 0.35s WALL ( 2030 calls) Called by h_psi: h_psi:vloc : 18.74s CPU 19.10s WALL ( 1075 calls) h_psi:vnl : 1.70s CPU 1.71s WALL ( 1075 calls) add_vuspsi : 0.62s CPU 0.67s WALL ( 1075 calls) General routines calbec : 1.40s CPU 1.37s WALL ( 1345 calls) fft : 0.10s CPU 0.11s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 20.94s CPU 21.38s WALL ( 191024 calls) interpolate : 0.06s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 7.73s CPU 7.52s WALL ( 191369 calls) PWSCF : 42.04s CPU 47.78s WALL This run was terminated on: 13:11:54 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=