Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:35:48 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 28 19 5 1248 685 107 Max 29 20 6 1261 702 116 Sum 1039 703 211 45263 24923 3983 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 591.7891 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 7.445520 celldm(2)= 1.000000 celldm(3)= 1.655584 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.655584 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.604017 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 S 6.00 32.06500 S( 1.00) Ca 10.00 40.07800 Ca( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1510041), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3020083), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1510041), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3020083), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1510041), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3020083), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1510041), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3020083), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1510041), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3020083), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1510041), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3020083), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1510041), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3020083), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1510041), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3020083), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1510041), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3020083), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1510041), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3020083), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1510041), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1510041), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1510041), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1510041), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1510041), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 45263 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 24923 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 182, 52) NL pseudopotentials 0.24 Mb ( 91, 170) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1261) G-vector shells 0.00 Mb ( 632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 182, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 43.99462, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 38.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 5.8 total cpu time spent up to now is 15.6 secs total energy = -362.68965317 Ry Harris-Foulkes estimate = -362.78138140 Ry estimated scf accuracy < 0.12999758 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 4.6 total cpu time spent up to now is 21.0 secs total energy = -362.66083596 Ry Harris-Foulkes estimate = -362.86749082 Ry estimated scf accuracy < 0.57073652 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 4.9 total cpu time spent up to now is 25.8 secs total energy = -362.75319503 Ry Harris-Foulkes estimate = -362.75890809 Ry estimated scf accuracy < 0.01404756 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 4.0 total cpu time spent up to now is 29.8 secs total energy = -362.75661746 Ry Harris-Foulkes estimate = -362.75726302 Ry estimated scf accuracy < 0.00189611 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 4.9 total cpu time spent up to now is 34.3 secs total energy = -362.75704326 Ry Harris-Foulkes estimate = -362.75728735 Ry estimated scf accuracy < 0.00059427 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 4.4 total cpu time spent up to now is 38.2 secs total energy = -362.75714673 Ry Harris-Foulkes estimate = -362.75715240 Ry estimated scf accuracy < 0.00001841 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-08, avg # of iterations = 4.1 total cpu time spent up to now is 42.6 secs total energy = -362.75715569 Ry Harris-Foulkes estimate = -362.75715606 Ry estimated scf accuracy < 0.00000111 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.4 total cpu time spent up to now is 46.3 secs total energy = -362.75715598 Ry Harris-Foulkes estimate = -362.75715597 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-11, avg # of iterations = 4.1 total cpu time spent up to now is 51.1 secs total energy = -362.75715599 Ry Harris-Foulkes estimate = -362.75715599 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-11, avg # of iterations = 2.3 total cpu time spent up to now is 54.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3075 PWs) bands (ev): -31.6280 -31.6280 -12.9216 -12.9216 -12.5697 -12.5697 -12.5011 -12.5011 -5.0007 -5.0007 -4.1041 -4.1041 2.9937 2.9937 4.8978 4.8978 4.9248 4.9248 4.9257 4.9257 4.9440 4.9440 5.0265 5.0265 6.4241 6.4241 6.5337 6.5337 7.0833 7.0833 7.2399 7.2399 7.2415 7.2415 8.2404 8.2404 8.3572 8.3572 8.7981 8.7981 8.9296 8.9296 8.9427 8.9427 10.0066 10.0066 11.1780 11.1780 11.7178 11.7178 12.1890 12.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1510 ( 3093 PWs) bands (ev): -31.6280 -31.6280 -12.9220 -12.9220 -12.5702 -12.5702 -12.5012 -12.5012 -4.8875 -4.8875 -4.2496 -4.2496 3.2740 3.2740 4.7171 4.7171 4.7768 4.7768 4.7918 4.7918 5.0540 5.0540 5.0911 5.0911 6.4547 6.4547 6.5725 6.5725 7.0781 7.0781 7.2140 7.2140 7.2175 7.2175 8.2830 8.2830 8.3602 8.3602 8.4456 8.4456 8.7828 8.7828 8.8264 8.8264 10.7076 10.7076 11.1342 11.1342 12.0095 12.0095 12.2637 12.2734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3020 ( 3050 PWs) bands (ev): -31.6280 -31.6280 -12.9222 -12.9222 -12.5705 -12.5705 -12.5011 -12.5011 -4.6519 -4.6519 -4.5167 -4.5167 3.8642 3.8642 4.0936 4.0936 4.7236 4.7236 4.7340 4.7340 5.1149 5.1149 5.1594 5.1594 6.4878 6.4878 6.6154 6.6154 7.0823 7.0823 7.1861 7.1861 7.1917 7.1917 8.2492 8.2492 8.3649 8.3649 8.3991 8.3991 8.6028 8.6028 8.7087 8.7087 10.9165 10.9165 11.2762 11.2762 12.2694 12.2694 12.2698 12.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3106 PWs) bands (ev): -31.6265 -31.6265 -12.9258 -12.9258 -12.5732 -12.5732 -12.5148 -12.5148 -4.8985 -4.8985 -4.0833 -4.0833 3.1298 3.1298 4.6858 4.6858 4.7126 4.7126 4.8964 4.8964 4.9836 4.9836 5.0189 5.0189 6.4240 6.4240 6.5244 6.5244 7.0357 7.0357 7.1994 7.1994 7.2268 7.2268 7.8863 7.8863 8.2158 8.2158 8.3454 8.3454 8.7684 8.7684 8.8253 8.8253 10.6048 10.6048 11.3721 11.3721 11.9841 11.9841 12.5587 12.5587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1510 ( 3101 PWs) bands (ev): -31.6265 -31.6265 -12.9261 -12.9261 -12.5736 -12.5736 -12.5148 -12.5148 -4.7987 -4.7987 -4.2076 -4.2076 3.3291 3.3291 4.4144 4.4144 4.7898 4.7898 4.8388 4.8388 5.0218 5.0218 5.0446 5.0446 6.4451 6.4451 6.5486 6.5486 7.0333 7.0333 7.1806 7.1806 7.2158 7.2158 7.9269 7.9269 8.2153 8.2153 8.2744 8.2744 8.6293 8.6293 8.7625 8.7625 10.9777 10.9777 11.6598 11.6598 11.7850 11.7850 12.5567 12.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3020 ( 3092 PWs) bands (ev): -31.6265 -31.6265 -12.9263 -12.9263 -12.5739 -12.5739 -12.5148 -12.5148 -4.5955 -4.5955 -4.4365 -4.4365 3.8500 3.8500 3.8766 3.8766 4.7603 4.7603 4.8584 4.8584 4.9741 4.9741 5.1368 5.1368 6.4652 6.4652 6.5744 6.5744 7.0416 7.0416 7.1721 7.1721 7.1988 7.1988 8.1445 8.1445 8.1787 8.1787 8.2804 8.2804 8.3473 8.3473 8.5253 8.5253 11.3266 11.3266 11.6080 11.6080 12.1340 12.1340 12.5467 12.5467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3128 PWs) bands (ev): -31.6228 -31.6228 -12.9393 -12.9393 -12.5870 -12.5870 -12.5379 -12.5379 -4.6324 -4.6324 -4.0367 -4.0367 3.4358 3.4358 4.0863 4.0863 4.3291 4.3291 4.8940 4.8940 4.9672 4.9672 5.0689 5.0689 6.4186 6.4186 6.5242 6.5242 6.9240 6.9240 7.0887 7.0887 7.1628 7.1628 7.4806 7.4806 7.7628 7.7628 7.9627 7.9627 8.3855 8.3855 8.5054 8.5054 11.2165 11.2165 11.4156 11.4156 13.0133 13.0133 13.0573 13.0574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1510 ( 3104 PWs) bands (ev): -31.6228 -31.6228 -12.9393 -12.9393 -12.5871 -12.5871 -12.5379 -12.5379 -4.5810 -4.5810 -4.0933 -4.0933 3.3385 3.3385 3.8945 3.8945 4.6231 4.6231 4.9332 4.9332 5.0024 5.0024 5.0158 5.0158 6.4276 6.4276 6.5181 6.5181 6.9688 6.9688 7.0865 7.0865 7.1496 7.1496 7.4946 7.4946 7.7710 7.7710 7.9418 7.9418 8.5239 8.5239 8.6243 8.6243 11.2755 11.2755 11.3796 11.3796 12.6949 12.6950 12.8453 12.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3020 ( 3116 PWs) bands (ev): -31.6228 -31.6228 -12.9394 -12.9394 -12.5873 -12.5873 -12.5379 -12.5379 -4.4506 -4.4506 -4.2381 -4.2381 3.4516 3.4516 3.7073 3.7073 4.7642 4.7642 4.8449 4.8449 4.9878 4.9878 5.1240 5.1240 6.4270 6.4270 6.5169 6.5169 7.0052 7.0052 7.0892 7.0892 7.1555 7.1555 7.6155 7.6155 7.7863 7.7863 7.9806 7.9806 8.2609 8.2609 8.4681 8.4681 11.2478 11.2478 11.8646 11.8646 12.4569 12.4569 12.7072 12.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3132 PWs) bands (ev): -31.6191 -31.6191 -12.9576 -12.9576 -12.6089 -12.6089 -12.5465 -12.5465 -4.3172 -4.3172 -4.0118 -4.0118 3.3455 3.3455 3.6078 3.6078 4.3612 4.3612 4.8638 4.8638 4.9033 4.9033 5.1455 5.1455 6.4231 6.4231 6.5423 6.5423 6.8119 6.8119 6.9793 6.9793 7.1215 7.1215 7.2923 7.2923 7.5008 7.5008 7.6026 7.6026 7.8234 7.8234 8.3577 8.3577 11.0507 11.0507 11.9194 11.9194 13.3135 13.3135 13.5597 13.5598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1510 ( 3129 PWs) bands (ev): -31.6191 -31.6191 -12.9576 -12.9576 -12.6089 -12.6089 -12.5465 -12.5465 -4.3424 -4.3424 -3.9770 -3.9770 3.1712 3.1712 3.3827 3.3827 4.7268 4.7268 4.9243 4.9243 4.9747 4.9747 5.0602 5.0602 6.4233 6.4233 6.5259 6.5259 6.8633 6.8633 6.9920 6.9920 7.1060 7.1060 7.2808 7.2808 7.4997 7.4997 7.5879 7.5879 8.1926 8.1926 8.4875 8.4875 11.0640 11.0640 11.6734 11.6734 12.5650 12.5650 12.8912 12.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3020 ( 3122 PWs) bands (ev): -31.6191 -31.6191 -12.9576 -12.9576 -12.6088 -12.6088 -12.5466 -12.5466 -4.2929 -4.2929 -4.0299 -4.0299 3.0705 3.0705 3.3749 3.3749 4.8134 4.8134 4.9449 4.9449 4.9956 4.9956 5.0938 5.0938 6.4162 6.4162 6.5236 6.5236 6.8744 6.8744 6.9952 6.9952 7.1296 7.1296 7.3562 7.3562 7.4943 7.4943 7.5782 7.5782 8.1985 8.1985 8.4731 8.4731 10.9851 10.9851 12.0229 12.0229 12.0615 12.0615 12.7813 12.7813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3126 PWs) bands (ev): -31.6176 -31.6176 -12.9666 -12.9666 -12.6188 -12.6188 -12.5473 -12.5473 -4.1191 -4.1191 -4.0591 -4.0591 3.0958 3.0958 3.5079 3.5079 4.6493 4.6493 4.6983 4.6983 4.9043 4.9043 5.1758 5.1758 6.4331 6.4331 6.5488 6.5488 6.7652 6.7652 6.9686 6.9686 7.2240 7.2240 7.2575 7.2575 7.3099 7.3099 7.4029 7.4029 7.5555 7.5555 8.3240 8.3240 10.9563 10.9563 12.2002 12.2002 12.9190 12.9190 13.9846 13.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1510 ( 3124 PWs) bands (ev): -31.6176 -31.6176 -12.9666 -12.9666 -12.6187 -12.6187 -12.5474 -12.5474 -4.1877 -4.1877 -3.9832 -3.9832 2.9839 2.9839 3.3683 3.3683 4.7086 4.7086 4.9065 4.9065 4.9406 4.9406 5.1341 5.1341 6.4278 6.4278 6.5484 6.5484 6.7805 6.7805 6.9367 6.9367 7.1986 7.1986 7.2696 7.2696 7.3415 7.3415 7.4165 7.4165 7.8270 7.8270 8.3989 8.3989 10.9504 10.9504 11.8489 11.8489 12.9492 12.9492 13.2140 13.2140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3020 ( 3140 PWs) bands (ev): -31.6176 -31.6176 -12.9666 -12.9666 -12.6187 -12.6187 -12.5475 -12.5475 -4.2235 -4.2235 -3.9399 -3.9399 2.8852 2.8852 3.2508 3.2508 4.8609 4.8609 4.9778 4.9778 5.0085 5.0085 5.0604 5.0604 6.4228 6.4228 6.5476 6.5476 6.8005 6.8005 6.9328 6.9328 7.1936 7.1936 7.2810 7.2810 7.3246 7.3246 7.4268 7.4268 8.1631 8.1631 8.4765 8.4765 10.9087 10.9087 11.8864 11.8864 11.9324 11.9324 13.1817 13.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3124 PWs) bands (ev): -31.6239 -31.6239 -12.9347 -12.9347 -12.5809 -12.5809 -12.5341 -12.5341 -4.7142 -4.7142 -4.0490 -4.0490 3.3562 3.3562 4.3351 4.3351 4.3920 4.3920 4.9074 4.9074 4.9519 4.9519 5.0117 5.0117 6.4105 6.4105 6.5338 6.5338 6.9508 6.9508 7.1201 7.1201 7.1851 7.1851 7.5691 7.5691 7.8837 7.8837 8.0202 8.0202 8.3784 8.3784 8.7292 8.7292 11.1314 11.1314 11.7505 11.7505 12.1226 12.1226 12.9259 12.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1510 ( 3103 PWs) bands (ev): -31.6239 -31.6239 -12.9347 -12.9347 -12.5811 -12.5811 -12.5341 -12.5341 -4.6333 -4.6333 -4.1442 -4.1442 3.4167 3.4167 4.0846 4.0846 4.5914 4.5914 4.8301 4.8301 5.0143 5.0143 5.0627 5.0627 6.4207 6.4207 6.5376 6.5376 6.9697 6.9697 7.1140 7.1140 7.1797 7.1797 7.6354 7.6354 7.8539 7.8539 8.0625 8.0625 8.3883 8.3883 8.5783 8.5783 11.3896 11.3896 11.7639 11.7639 12.0856 12.0856 12.4830 12.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3020 ( 3098 PWs) bands (ev): -31.6239 -31.6239 -12.9348 -12.9348 -12.5813 -12.5813 -12.5340 -12.5340 -4.4924 -4.4924 -4.2993 -4.2993 3.5828 3.5828 3.7843 3.7843 4.7813 4.7813 4.8215 4.8215 4.9492 4.9492 5.1268 5.1268 6.4309 6.4309 6.5341 6.5341 7.0145 7.0145 7.1166 7.1166 7.1712 7.1712 7.7587 7.7587 7.8586 7.8586 8.1278 8.1278 8.2663 8.2663 8.3834 8.3834 11.7417 11.7417 11.8520 11.8520 11.9666 11.9666 12.6313 12.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3118 PWs) bands (ev): -31.6202 -31.6202 -12.9505 -12.9505 -12.5977 -12.5977 -12.5508 -12.5508 -4.4236 -4.4236 -4.0085 -4.0085 3.4992 3.4992 3.8511 3.8511 4.2007 4.2007 4.8372 4.8372 4.9216 4.9216 5.0118 5.0118 6.3894 6.3894 6.5828 6.5828 6.8005 6.8005 7.0024 7.0024 7.1114 7.1114 7.3164 7.3164 7.5512 7.5512 7.7076 7.7076 7.9751 7.9751 8.4883 8.4883 11.5189 11.5189 11.7057 11.7057 12.8071 12.8071 13.4593 13.4593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1510 ( 3118 PWs) bands (ev): -31.6202 -31.6202 -12.9505 -12.9505 -12.5977 -12.5977 -12.5509 -12.5509 -4.4026 -4.4026 -4.0273 -4.0273 3.3441 3.3441 3.5827 3.5827 4.6483 4.6483 4.8220 4.8220 4.9288 4.9288 5.0364 5.0364 6.3971 6.3971 6.5561 6.5561 6.8666 6.8666 7.0020 7.0020 7.1063 7.1063 7.3280 7.3280 7.5264 7.5264 7.7385 7.7385 8.1867 8.1867 8.5044 8.5044 11.3969 11.3969 11.9758 11.9758 12.4791 12.4791 12.6739 12.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3020 ( 3130 PWs) bands (ev): -31.6202 -31.6202 -12.9505 -12.9505 -12.5977 -12.5977 -12.5510 -12.5510 -4.3299 -4.3299 -4.1052 -4.1052 3.2873 3.2873 3.4963 3.4963 4.7795 4.7795 4.8086 4.8086 4.9303 4.9303 5.1288 5.1288 6.4013 6.4013 6.5361 6.5361 6.9080 6.9080 7.0229 7.0229 7.1104 7.1104 7.3970 7.3970 7.4969 7.4969 7.8057 7.8057 8.1787 8.1787 8.3652 8.3652 11.3847 11.3847 12.1008 12.1008 12.3180 12.3180 12.7200 12.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3117 PWs) bands (ev): -31.6176 -31.6176 -12.9639 -12.9639 -12.6136 -12.6136 -12.5554 -12.5554 -4.1626 -4.1626 -4.0162 -4.0162 3.2535 3.2535 3.5575 3.5575 4.4766 4.4766 4.7463 4.7463 4.8598 4.8598 5.0139 5.0139 6.3982 6.3982 6.5818 6.5818 6.7090 6.7090 6.9596 6.9596 7.0997 7.0997 7.1954 7.1954 7.4030 7.4030 7.4828 7.4828 7.6207 7.6207 8.3592 8.3592 11.4013 11.4013 12.1076 12.1076 12.9896 12.9896 13.5456 13.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1510 ( 3123 PWs) bands (ev): -31.6176 -31.6176 -12.9639 -12.9639 -12.6136 -12.6136 -12.5555 -12.5555 -4.2091 -4.2091 -3.9620 -3.9620 3.1451 3.1451 3.3594 3.3594 4.6915 4.6915 4.7973 4.7973 4.9086 4.9086 5.0247 5.0247 6.4043 6.4043 6.5705 6.5705 6.7241 6.7241 6.9549 6.9549 7.1155 7.1155 7.1985 7.1985 7.3491 7.3491 7.5110 7.5110 7.9426 7.9426 8.3812 8.3812 11.2910 11.2910 12.0687 12.0687 12.7152 12.7152 13.0444 13.0444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3020 ( 3134 PWs) bands (ev): -31.6176 -31.6176 -12.9639 -12.9639 -12.6136 -12.6136 -12.5556 -12.5556 -4.2019 -4.2019 -3.9673 -3.9673 3.0362 3.0362 3.3183 3.3183 4.7260 4.7260 4.7876 4.7876 4.9927 4.9927 5.0965 5.0965 6.4083 6.4083 6.5660 6.5660 6.7269 6.7269 6.9523 6.9523 7.1231 7.1231 7.2267 7.2267 7.3363 7.3363 7.5446 7.5446 8.1301 8.1301 8.3520 8.3520 11.2080 11.2080 12.1605 12.1605 12.3666 12.3666 12.8108 12.8108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3114 PWs) bands (ev): -31.6176 -31.6176 -12.9613 -12.9613 -12.6065 -12.6065 -12.5656 -12.5656 -4.1887 -4.1887 -3.9906 -3.9906 3.4201 3.4201 3.7264 3.7264 4.1915 4.1915 4.7051 4.7051 4.8154 4.8154 4.9207 4.9207 6.3756 6.3756 6.5502 6.5502 6.7276 6.7276 6.9509 6.9509 7.0790 7.0790 7.1716 7.1716 7.3603 7.3603 7.5191 7.5191 7.7200 7.7200 8.3976 8.3976 11.8643 11.8643 12.2976 12.2976 12.5855 12.5855 13.5014 13.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1510 ( 3129 PWs) bands (ev): -31.6176 -31.6176 -12.9613 -12.9613 -12.6065 -12.6065 -12.5657 -12.5657 -4.1815 -4.1815 -3.9956 -3.9956 3.3481 3.3481 3.4844 3.4844 4.4071 4.4071 4.6841 4.6841 4.8833 4.8833 5.0178 5.0178 6.3845 6.3845 6.5575 6.5575 6.7084 6.7084 6.9535 6.9535 7.0805 7.0805 7.1917 7.1917 7.3220 7.3220 7.5960 7.5960 7.8862 7.8862 8.3289 8.3289 11.7856 11.7856 12.1860 12.1860 12.7333 12.7333 13.2255 13.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3020 ( 3126 PWs) bands (ev): -31.6176 -31.6176 -12.9613 -12.9613 -12.6064 -12.6064 -12.5658 -12.5658 -4.1738 -4.1738 -4.0011 -4.0011 3.2779 3.2779 3.3411 3.3411 4.5024 4.5024 4.6760 4.6760 4.9496 4.9496 5.1205 5.1205 6.3949 6.3949 6.5632 6.5632 6.6867 6.6867 6.9679 6.9679 7.0799 7.0799 7.2109 7.2109 7.3025 7.3025 7.7003 7.7003 8.0278 8.0278 8.2591 8.2591 11.6315 11.6315 12.0695 12.0695 12.8031 12.8031 13.1964 13.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3132 PWs) bands (ev): -31.6165 -31.6165 -12.9656 -12.9656 -12.6110 -12.6110 -12.5712 -12.5712 -4.0553 -4.0553 -4.0140 -4.0140 3.4681 3.4681 3.5592 3.5592 4.1726 4.1726 4.6380 4.6380 4.8156 4.8156 4.8719 4.8719 6.3738 6.3738 6.4683 6.4683 6.8008 6.8008 6.9291 6.9291 7.0805 7.0805 7.1339 7.1339 7.2718 7.2718 7.4661 7.4661 7.6123 7.6123 8.3476 8.3476 12.1632 12.1632 12.3306 12.3306 12.7116 12.7116 13.1309 13.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1510 ( 3123 PWs) bands (ev): -31.6165 -31.6165 -12.9655 -12.9655 -12.6109 -12.6109 -12.5712 -12.5712 -4.0740 -4.0740 -3.9933 -3.9933 3.3527 3.3527 3.4764 3.4764 4.2113 4.2113 4.6052 4.6052 4.9391 4.9391 4.9745 4.9745 6.3815 6.3815 6.4759 6.4759 6.7677 6.7677 6.9066 6.9066 7.0741 7.0741 7.1560 7.1560 7.2519 7.2519 7.5730 7.5730 7.7750 7.7750 8.2735 8.2735 11.8769 11.8769 12.4398 12.4398 12.8743 12.8743 13.0797 13.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3020 ( 3118 PWs) bands (ev): -31.6165 -31.6165 -12.9655 -12.9655 -12.6108 -12.6108 -12.5712 -12.5712 -4.0858 -4.0858 -3.9794 -3.9794 3.2633 3.2633 3.3900 3.3900 4.2852 4.2852 4.5403 4.5403 5.0301 5.0301 5.0803 5.0803 6.3896 6.3896 6.4830 6.4830 6.7387 6.7387 6.8891 6.8891 7.0636 7.0636 7.1614 7.1614 7.2550 7.2550 7.6753 7.6753 7.9586 7.9586 8.2070 8.2070 11.7171 11.7171 12.2438 12.2438 13.1535 13.1535 13.2118 13.2118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1510 ( 3101 PWs) bands (ev): -31.6265 -31.6265 -12.9261 -12.9261 -12.5736 -12.5736 -12.5148 -12.5148 -4.7935 -4.7935 -4.2144 -4.2144 3.3558 3.3558 4.4294 4.4294 4.7504 4.7504 4.7864 4.7864 5.0126 5.0126 5.1139 5.1139 6.4434 6.4434 6.5511 6.5511 7.0277 7.0277 7.1848 7.1848 7.2164 7.2164 7.9492 7.9492 8.2480 8.2480 8.3394 8.3394 8.5553 8.5553 8.6025 8.6025 11.1736 11.1736 11.2749 11.2749 12.0925 12.0925 12.6077 12.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1510 ( 3104 PWs) bands (ev): -31.6228 -31.6228 -12.9393 -12.9393 -12.5871 -12.5871 -12.5379 -12.5379 -4.5428 -4.5428 -4.1407 -4.1407 3.4811 3.4811 3.9663 3.9663 4.4234 4.4234 4.8303 4.8303 4.9998 4.9998 5.1509 5.1509 6.4185 6.4185 6.5303 6.5303 6.9310 6.9310 7.0814 7.0814 7.1714 7.1714 7.5990 7.5990 7.7272 7.7272 8.0280 8.0280 8.2541 8.2541 8.3432 8.3432 11.1708 11.1708 11.6693 11.6693 12.7155 12.7155 12.9609 12.9609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1510 ( 3129 PWs) bands (ev): -31.6191 -31.6191 -12.9576 -12.9576 -12.6089 -12.6089 -12.5465 -12.5465 -4.2517 -4.2517 -4.0807 -4.0807 3.1949 3.1949 3.6238 3.6238 4.4540 4.4540 4.8897 4.8897 4.9581 4.9581 5.1627 5.1627 6.4157 6.4157 6.5443 6.5443 6.8128 6.8128 6.9585 6.9585 7.1431 7.1431 7.3817 7.3817 7.4951 7.4951 7.6090 7.6090 7.8297 7.8297 8.3436 8.3436 10.9830 10.9830 11.9277 11.9277 13.2545 13.2545 13.5597 13.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1510 ( 3118 PWs) bands (ev): -31.6202 -31.6202 -12.9505 -12.9505 -12.5977 -12.5977 -12.5509 -12.5509 -4.3619 -4.3619 -4.0753 -4.0753 3.3869 3.3869 3.7211 3.7211 4.4317 4.4317 4.7922 4.7922 4.9915 4.9915 5.0671 5.0671 6.3927 6.3927 6.5669 6.5669 6.8386 6.8386 6.9911 6.9911 7.1172 7.1172 7.3818 7.3818 7.5124 7.5124 7.7509 7.7509 8.0211 8.0211 8.3788 8.3788 11.4669 11.4669 11.8470 11.8470 12.7980 12.7980 12.9711 12.9711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1510 ( 3123 PWs) bands (ev): -31.6176 -31.6176 -12.9639 -12.9639 -12.6136 -12.6136 -12.5555 -12.5555 -4.1504 -4.1504 -4.0265 -4.0265 3.1294 3.1294 3.4988 3.4988 4.5147 4.5147 4.7874 4.7874 4.9786 4.9786 5.0348 5.0348 6.4017 6.4017 6.5837 6.5837 6.7068 6.7068 6.9371 6.9371 7.1193 7.1193 7.2270 7.2270 7.3610 7.3610 7.5082 7.5082 7.8099 7.8099 8.3316 8.3316 11.3190 11.3190 12.0480 12.0480 13.0825 13.0825 13.5246 13.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7306 ev ! total energy = -362.75715599 Ry Harris-Foulkes estimate = -362.75715599 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -129.00857248 Ry hartree contribution = 105.01988100 Ry xc contribution = -111.89940702 Ry ewald contribution = -226.86905750 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaxCuSx2.save init_run : 1.63s CPU 1.99s WALL ( 1 calls) electrons : 47.10s CPU 49.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.30s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 40.19s CPU 42.08s WALL ( 11 calls) sum_band : 5.92s CPU 5.99s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.01s CPU 0.02s WALL ( 11 calls) newd : 0.96s CPU 0.95s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 805 calls) cegterg : 38.52s CPU 39.10s WALL ( 385 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.01s WALL ( 385 calls) addusdens : 0.56s CPU 0.57s WALL ( 11 calls) Called by *egterg: h_psi : 20.83s CPU 21.19s WALL ( 2163 calls) s_psi : 1.97s CPU 1.91s WALL ( 2163 calls) g_psi : 0.05s CPU 0.05s WALL ( 1743 calls) cdiaghg : 13.71s CPU 13.89s WALL ( 2093 calls) cegterg:over : 1.08s CPU 1.15s WALL ( 1743 calls) cegterg:upda : 0.90s CPU 0.99s WALL ( 1743 calls) cegterg:last : 0.28s CPU 0.27s WALL ( 385 calls) cdiaghg:chol : 0.78s CPU 0.79s WALL ( 2093 calls) cdiaghg:inve : 0.49s CPU 0.51s WALL ( 2093 calls) cdiaghg:para : 0.79s CPU 0.82s WALL ( 4186 calls) Called by h_psi: h_psi:vloc : 16.70s CPU 16.96s WALL ( 2163 calls) h_psi:vnl : 4.11s CPU 4.17s WALL ( 2163 calls) add_vuspsi : 2.16s CPU 2.24s WALL ( 2163 calls) General routines calbec : 2.46s CPU 2.42s WALL ( 2548 calls) fft : 0.06s CPU 0.06s WALL ( 335 calls) ffts : 0.00s CPU 0.01s WALL ( 88 calls) fftw : 18.20s CPU 18.55s WALL ( 288180 calls) interpolate : 0.02s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 7.09s CPU 7.33s WALL ( 288603 calls) PWSCF : 52.61s CPU 59.17s WALL This run was terminated on: 16:36:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=