Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:36:45 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 Zn.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 32 21 6 1522 825 129 Max 33 22 8 1533 835 132 Sum 1165 769 235 54923 29877 4693 bravais-lattice index = 14 lattice parameter (alat) = 7.8650 a.u. unit-cell volume = 709.6583 (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 = 276.0000 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)= 7.865040 celldm(2)= 1.000000 celldm(3)= 1.684286 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 1.684286 ) 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 0.593723 ) 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 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 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 0.1484308), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2968616), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1484308), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2968616), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1484308), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2968616), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1484308), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2968616), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1484308), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2968616), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1484308), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2968616), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1484308), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2968616), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1484308), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2968616), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1484308), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2968616), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1484308), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2968616), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1484308), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1484308), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1484308), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1484308), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1484308), 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: 54923 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 29877 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 232, 52) NL pseudopotentials 0.23 Mb ( 116, 130) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1526) G-vector shells 0.01 Mb ( 724) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 232, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.21 Mb ( 130, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 43.98785, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 6.5 total cpu time spent up to now is 12.7 secs total energy = -412.85186302 Ry Harris-Foulkes estimate = -412.89288408 Ry estimated scf accuracy < 0.08731263 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 3.5 total cpu time spent up to now is 16.7 secs total energy = -412.85800314 Ry Harris-Foulkes estimate = -412.88818928 Ry estimated scf accuracy < 0.05484902 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 4.2 total cpu time spent up to now is 20.4 secs total energy = -412.87088363 Ry Harris-Foulkes estimate = -412.88023064 Ry estimated scf accuracy < 0.02255824 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 4.6 total cpu time spent up to now is 24.6 secs total energy = -412.87544920 Ry Harris-Foulkes estimate = -412.87584980 Ry estimated scf accuracy < 0.00107199 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 6.9 total cpu time spent up to now is 30.0 secs total energy = -412.87573350 Ry Harris-Foulkes estimate = -412.87589812 Ry estimated scf accuracy < 0.00036096 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 2.3 total cpu time spent up to now is 33.1 secs total energy = -412.87579674 Ry Harris-Foulkes estimate = -412.87580049 Ry estimated scf accuracy < 0.00000984 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 4.5 total cpu time spent up to now is 37.5 secs total energy = -412.87580369 Ry Harris-Foulkes estimate = -412.87580458 Ry estimated scf accuracy < 0.00000182 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 40.9 secs total energy = -412.87580399 Ry Harris-Foulkes estimate = -412.87580400 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 5.0 total cpu time spent up to now is 46.0 secs total energy = -412.87580402 Ry Harris-Foulkes estimate = -412.87580403 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 2.5 total cpu time spent up to now is 48.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3779 PWs) bands (ev): -33.0655 -33.0655 -14.3390 -14.3390 -13.9800 -13.9800 -13.9364 -13.9364 -4.0285 -4.0285 -2.9177 -2.9177 0.4778 0.4778 0.5069 0.5069 0.5945 0.5945 0.6060 0.6060 0.8502 0.8502 0.8670 0.8670 0.9485 0.9485 1.0620 1.0620 1.1301 1.1301 1.1392 1.1392 2.6257 2.6257 6.6504 6.6504 6.7951 6.7951 7.8656 7.8656 8.1413 8.1413 8.2030 8.2030 8.5373 8.5373 9.0448 9.0448 10.1747 10.1747 10.6540 10.6541 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 0.1484 ( 3785 PWs) bands (ev): -33.0655 -33.0655 -14.3391 -14.3391 -13.9801 -13.9801 -13.9364 -13.9364 -3.9235 -3.9235 -3.0750 -3.0750 0.4749 0.4749 0.5089 0.5089 0.5648 0.5648 0.6092 0.6092 0.7765 0.7765 0.8710 0.8710 0.9509 0.9509 1.0716 1.0716 1.1230 1.1230 1.1279 1.1279 3.1190 3.1190 6.7216 6.7216 6.7999 6.7999 6.9425 6.9425 7.7189 7.7189 7.8946 7.8946 8.5769 8.5769 9.7674 9.7674 10.7215 10.7216 10.7465 10.7968 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 0.0000-0.2969 ( 3736 PWs) bands (ev): -33.0654 -33.0654 -14.3390 -14.3390 -13.9801 -13.9801 -13.9363 -13.9363 -3.7609 -3.7609 -3.2882 -3.2882 0.4724 0.4724 0.5108 0.5108 0.5322 0.5322 0.6109 0.6109 0.7340 0.7340 0.8741 0.8741 0.9535 0.9535 1.0781 1.0781 1.1126 1.1126 1.1258 1.1258 3.7764 3.7764 5.7495 5.7495 7.1702 7.1702 7.2149 7.2149 7.3433 7.3433 7.3608 7.3608 8.6268 8.6268 9.8121 9.8121 10.6736 10.6736 10.6911 10.6911 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 ( 3761 PWs) bands (ev): -33.0648 -33.0648 -14.3417 -14.3417 -13.9814 -13.9814 -13.9432 -13.9432 -3.9077 -3.9077 -2.8658 -2.8658 0.4862 0.4862 0.5179 0.5179 0.5772 0.5772 0.6274 0.6274 0.8463 0.8463 0.8833 0.8833 0.9628 0.9628 1.0669 1.0669 1.1010 1.1010 1.1406 1.1406 2.8060 2.8060 5.6518 5.6518 6.5469 6.5469 6.7574 6.7574 7.6629 7.6629 7.8300 7.8300 9.4131 9.4131 9.6663 9.6663 10.5253 10.5253 11.1322 11.1325 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 0.1484 ( 3756 PWs) bands (ev): -33.0648 -33.0648 -14.3417 -14.3417 -13.9815 -13.9815 -13.9432 -13.9432 -3.8092 -3.8092 -3.0085 -3.0085 0.4837 0.4837 0.5171 0.5171 0.5576 0.5576 0.6247 0.6247 0.7910 0.7910 0.8833 0.8833 0.9591 0.9591 1.0760 1.0760 1.0944 1.0944 1.1293 1.1293 3.2441 3.2441 5.7542 5.7542 6.3325 6.3325 6.7649 6.7649 7.2109 7.2109 7.3887 7.3887 9.3077 9.3077 10.3423 10.3423 10.8657 10.8657 11.0101 11.0101 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 0.1443-0.2969 ( 3746 PWs) bands (ev): -33.0648 -33.0648 -14.3418 -14.3418 -13.9815 -13.9815 -13.9432 -13.9432 -3.6642 -3.6642 -3.1947 -3.1947 0.4813 0.4813 0.5096 0.5096 0.5401 0.5401 0.6238 0.6238 0.7528 0.7528 0.8841 0.8841 0.9581 0.9581 1.0758 1.0758 1.0963 1.0963 1.1205 1.1205 3.7903 3.7903 5.5732 5.5732 6.2189 6.2189 6.6555 6.6555 6.8260 6.8260 7.3181 7.3181 9.5109 9.5109 10.3736 10.3736 10.9267 10.9267 11.0891 11.0891 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 ( 3745 PWs) bands (ev): -33.0631 -33.0631 -14.3490 -14.3490 -13.9868 -13.9868 -13.9567 -13.9567 -3.5794 -3.5794 -2.7432 -2.7432 0.5103 0.5103 0.5507 0.5507 0.5714 0.5714 0.6564 0.6564 0.8575 0.8575 0.9090 0.9090 0.9793 0.9793 1.0228 1.0228 1.1056 1.1056 1.1671 1.1671 3.2633 3.2633 4.1534 4.1534 5.2898 5.2898 6.1480 6.1480 7.0302 7.0302 7.2146 7.2146 9.3876 9.3876 10.1609 10.1609 11.1199 11.1199 11.4234 11.4236 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 0.1484 ( 3752 PWs) bands (ev): -33.0631 -33.0631 -14.3491 -14.3491 -13.9869 -13.9869 -13.9567 -13.9567 -3.4954 -3.4954 -2.8532 -2.8532 0.4991 0.4991 0.5482 0.5482 0.5646 0.5646 0.6516 0.6516 0.8272 0.8272 0.9104 0.9104 0.9772 0.9772 1.0321 1.0321 1.1037 1.1037 1.1448 1.1448 3.4527 3.4527 4.3896 4.3896 5.1942 5.1942 6.2560 6.2560 6.7139 6.7139 6.9924 6.9924 9.3636 9.3636 10.1026 10.1026 10.9165 10.9165 11.7255 11.7255 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 0.2887-0.2969 ( 3760 PWs) bands (ev): -33.0631 -33.0631 -14.3491 -14.3491 -13.9869 -13.9869 -13.9568 -13.9568 -3.4047 -3.4047 -2.9589 -2.9589 0.4914 0.4914 0.5376 0.5376 0.5641 0.5641 0.6500 0.6500 0.8055 0.8055 0.9086 0.9086 0.9706 0.9706 1.0313 1.0313 1.0969 1.0969 1.1311 1.1311 3.6575 3.6575 4.1948 4.1948 5.7567 5.7567 6.1773 6.1773 6.3250 6.3250 7.1272 7.1272 9.5976 9.5976 10.1030 10.1030 10.7599 10.7599 11.0473 11.0473 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 ( 3734 PWs) bands (ev): -33.0615 -33.0615 -14.3574 -14.3574 -13.9967 -13.9967 -13.9644 -13.9644 -3.1606 -3.1606 -2.6492 -2.6492 0.5457 0.5457 0.5775 0.5775 0.6115 0.6115 0.7000 0.7000 0.8846 0.8846 0.9269 0.9269 0.9622 0.9622 1.0071 1.0071 1.1226 1.1226 1.2306 1.2306 2.9254 2.9254 3.6012 3.6012 4.5787 4.5787 5.7831 5.7831 6.2862 6.2862 6.7777 6.7777 8.9455 8.9455 10.4954 10.4954 11.0402 11.0402 11.8726 11.8727 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 0.1484 ( 3732 PWs) bands (ev): -33.0615 -33.0615 -14.3574 -14.3574 -13.9966 -13.9966 -13.9645 -13.9645 -3.1010 -3.1010 -2.7142 -2.7142 0.5245 0.5245 0.5748 0.5748 0.6137 0.6137 0.6948 0.6948 0.8699 0.8699 0.9278 0.9278 0.9652 0.9652 1.0101 1.0101 1.1275 1.1275 1.2158 1.2158 2.8969 2.8969 3.5754 3.5754 4.8469 4.8469 5.7764 5.7764 6.3036 6.3036 6.7732 6.7732 9.0489 9.0489 10.1761 10.1761 10.8437 10.8437 11.7011 11.7011 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 0.4330-0.2969 ( 3744 PWs) bands (ev): -33.0615 -33.0615 -14.3574 -14.3574 -13.9967 -13.9967 -13.9645 -13.9645 -3.0925 -3.0925 -2.7107 -2.7107 0.5153 0.5153 0.5712 0.5712 0.6126 0.6126 0.6955 0.6955 0.8659 0.8659 0.9236 0.9236 0.9582 0.9582 1.0137 1.0137 1.1267 1.1267 1.1893 1.1893 2.9254 2.9254 3.2329 3.2329 5.4080 5.4080 5.7002 5.7002 6.6386 6.6386 6.9366 6.9366 9.3469 9.3469 9.8647 9.8647 10.0520 10.0520 10.4766 10.4766 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 ( 3718 PWs) bands (ev): -33.0608 -33.0608 -14.3611 -14.3611 -14.0018 -14.0018 -13.9661 -13.9661 -2.9102 -2.9102 -2.6632 -2.6632 0.5669 0.5669 0.5757 0.5757 0.6444 0.6444 0.7555 0.7555 0.8968 0.8968 0.9016 0.9016 0.9903 0.9903 1.0313 1.0313 1.1646 1.1646 1.2003 1.2003 2.4436 2.4436 3.4000 3.4000 4.8517 4.8517 5.6415 5.6415 5.7738 5.7738 6.6294 6.6294 8.7740 8.7740 10.6620 10.6620 10.7222 10.7222 12.3058 12.3059 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 0.1484 ( 3712 PWs) bands (ev): -33.0608 -33.0608 -14.3611 -14.3611 -14.0018 -14.0018 -13.9661 -13.9661 -2.9258 -2.9258 -2.6343 -2.6343 0.5579 0.5579 0.5698 0.5698 0.6399 0.6399 0.7561 0.7561 0.8882 0.8882 0.9012 0.9012 0.9845 0.9845 1.0337 1.0337 1.1686 1.1686 1.2032 1.2032 2.4395 2.4395 3.1218 3.1218 5.0999 5.0999 5.5770 5.5770 6.2811 6.2811 6.7439 6.7439 8.9501 8.9501 9.9384 9.9384 10.5289 10.5289 11.2592 11.2592 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 = 0.0000-0.5774-0.2969 ( 3736 PWs) bands (ev): -33.0608 -33.0608 -14.3612 -14.3612 -14.0019 -14.0019 -13.9662 -13.9662 -2.9388 -2.9388 -2.6079 -2.6079 0.5456 0.5456 0.5656 0.5656 0.6362 0.6362 0.7565 0.7565 0.8837 0.8837 0.8958 0.8958 0.9798 0.9798 1.0344 1.0344 1.1720 1.1720 1.2061 1.2061 2.4880 2.4880 2.8455 2.8455 5.3726 5.3726 5.5311 5.5311 6.7504 6.7504 6.9101 6.9101 9.2048 9.2048 9.6427 9.6427 10.0177 10.0177 10.2578 10.2578 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 ( 3751 PWs) bands (ev): -33.0636 -33.0636 -14.3467 -14.3467 -13.9844 -13.9844 -13.9538 -13.9538 -3.6827 -3.6827 -2.7778 -2.7778 0.5026 0.5026 0.5372 0.5372 0.5719 0.5719 0.6490 0.6490 0.8533 0.8533 0.9013 0.9013 0.9771 0.9771 1.0417 1.0417 1.0973 1.0973 1.1544 1.1544 3.1260 3.1260 4.6379 4.6379 5.6078 5.6078 6.1247 6.1247 6.9602 6.9602 7.5579 7.5579 9.8371 9.8371 10.2786 10.2786 10.7381 10.7381 11.1289 11.1289 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 0.1484 ( 3751 PWs) bands (ev): -33.0636 -33.0636 -14.3468 -14.3468 -13.9845 -13.9845 -13.9537 -13.9537 -3.6013 -3.6013 -2.8866 -2.8866 0.5009 0.5009 0.5283 0.5283 0.5631 0.5631 0.6458 0.6458 0.8179 0.8179 0.9017 0.9017 0.9705 0.9705 1.0469 1.0469 1.0917 1.0917 1.1366 1.1366 3.4171 3.4171 4.7169 4.7169 5.5162 5.5162 6.1784 6.1784 6.9262 6.9262 7.2089 7.2089 9.9430 9.9430 10.2748 10.2748 10.6928 10.6928 10.9011 10.9011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2969 ( 3726 PWs) bands (ev): -33.0636 -33.0636 -14.3467 -14.3467 -13.9845 -13.9845 -13.9537 -13.9537 -3.4848 -3.4848 -3.0303 -3.0303 0.4973 0.4973 0.5152 0.5152 0.5579 0.5579 0.6433 0.6433 0.7890 0.7890 0.9021 0.9021 0.9678 0.9678 1.0503 1.0503 1.0863 1.0863 1.1268 1.1268 3.7441 3.7441 4.6216 4.6216 5.9901 5.9901 6.2348 6.2348 6.3097 6.3097 6.9149 6.9149 9.9914 9.9914 10.5577 10.5577 10.8552 10.8552 10.8955 10.8955 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 ( 3752 PWs) bands (ev): -33.0620 -33.0620 -14.3546 -14.3546 -13.9912 -13.9912 -13.9653 -13.9653 -3.3047 -3.3047 -2.6649 -2.6649 0.5378 0.5378 0.5670 0.5670 0.5853 0.5853 0.6859 0.6859 0.8790 0.8790 0.9285 0.9285 0.9587 0.9587 1.0131 1.0131 1.1123 1.1123 1.2129 1.2129 3.4408 3.4408 3.5928 3.5928 4.6726 4.6726 5.4482 5.4482 6.3647 6.3647 6.9193 6.9193 9.8661 9.8661 10.4696 10.4696 11.3012 11.3012 11.5346 11.5348 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 0.1484 ( 3746 PWs) bands (ev): -33.0620 -33.0620 -14.3546 -14.3546 -13.9912 -13.9912 -13.9653 -13.9653 -3.2420 -3.2420 -2.7375 -2.7375 0.5247 0.5247 0.5618 0.5618 0.5866 0.5866 0.6805 0.6805 0.8604 0.8604 0.9290 0.9290 0.9628 0.9628 1.0171 1.0171 1.1121 1.1121 1.1882 1.1882 3.2910 3.2910 3.8036 3.8036 4.8888 4.8888 5.5117 5.5117 6.3254 6.3254 6.7785 6.7785 9.9902 9.9902 10.1135 10.1135 10.8293 10.8293 11.7730 11.7730 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 0.3608-0.2969 ( 3744 PWs) bands (ev): -33.0620 -33.0620 -14.3546 -14.3546 -13.9912 -13.9912 -13.9653 -13.9653 -3.1888 -3.1888 -2.7913 -2.7913 0.5174 0.5174 0.5559 0.5559 0.5856 0.5856 0.6779 0.6779 0.8487 0.8487 0.9278 0.9278 0.9599 0.9599 1.0193 1.0193 1.1074 1.1074 1.1638 1.1638 3.3676 3.3676 3.5143 3.5143 5.4953 5.4953 5.6119 5.6119 6.4065 6.4065 6.5697 6.5697 9.8202 9.8202 10.0456 10.0456 10.8577 10.8577 10.9577 10.9577 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 ( 3725 PWs) bands (ev): -33.0608 -33.0608 -14.3606 -14.3606 -13.9984 -13.9984 -13.9702 -13.9702 -2.9417 -2.9417 -2.6360 -2.6360 0.5664 0.5664 0.5831 0.5831 0.6252 0.6252 0.7455 0.7455 0.8946 0.8946 0.9241 0.9241 0.9820 0.9820 1.0286 1.0286 1.1340 1.1340 1.2439 1.2439 2.6668 2.6668 3.4134 3.4134 4.8006 4.8006 5.0324 5.0324 5.9047 5.9047 6.3985 6.3985 9.6901 9.6901 10.7428 10.7428 10.8859 10.8859 11.8942 11.8943 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 0.1484 ( 3730 PWs) bands (ev): -33.0608 -33.0608 -14.3606 -14.3606 -13.9984 -13.9984 -13.9702 -13.9702 -2.9156 -2.9156 -2.6567 -2.6567 0.5544 0.5544 0.5802 0.5802 0.6250 0.6250 0.7393 0.7393 0.8889 0.8889 0.9211 0.9211 0.9781 0.9781 1.0314 1.0314 1.1360 1.1360 1.2419 1.2419 2.6601 2.6601 3.2218 3.2218 4.9802 4.9802 5.1834 5.1834 6.1457 6.1457 6.3635 6.3635 9.7183 9.7183 10.2735 10.2735 10.9052 10.9052 11.4998 11.4998 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 0.5052-0.2969 ( 3722 PWs) bands (ev): -33.0608 -33.0608 -14.3606 -14.3606 -13.9984 -13.9984 -13.9702 -13.9702 -2.9299 -2.9299 -2.6287 -2.6287 0.5499 0.5499 0.5751 0.5751 0.6226 0.6226 0.7369 0.7369 0.8876 0.8876 0.9147 0.9147 0.9737 0.9737 1.0357 1.0357 1.1390 1.1390 1.2308 1.2308 2.6579 2.6579 2.9736 2.9736 5.0746 5.0746 5.4614 5.4614 6.2777 6.2777 6.7006 6.7006 9.4947 9.4947 10.0786 10.0786 10.4430 10.4430 10.7978 10.7978 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 ( 3744 PWs) bands (ev): -33.0608 -33.0608 -14.3601 -14.3601 -13.9936 -13.9936 -13.9757 -13.9757 -2.9683 -2.9683 -2.6139 -2.6139 0.5737 0.5737 0.5849 0.5849 0.6032 0.6032 0.7400 0.7400 0.9118 0.9118 0.9289 0.9289 0.9665 0.9665 1.0248 1.0248 1.1219 1.1219 1.2707 1.2707 3.0570 3.0570 3.3394 3.3394 4.3713 4.3713 4.9006 4.9006 5.8475 5.8475 6.3339 6.3339 10.5210 10.5210 11.1218 11.1218 11.2006 11.2006 11.3550 11.3550 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 0.1484 ( 3721 PWs) bands (ev): -33.0608 -33.0608 -14.3600 -14.3600 -13.9936 -13.9936 -13.9757 -13.9757 -2.9456 -2.9456 -2.6307 -2.6307 0.5671 0.5671 0.5840 0.5840 0.6028 0.6028 0.7335 0.7335 0.9068 0.9068 0.9241 0.9241 0.9668 0.9668 1.0273 1.0273 1.1223 1.1223 1.2567 1.2567 2.9530 2.9530 3.2245 3.2245 4.5138 4.5138 5.2564 5.2564 5.7810 5.7810 6.4573 6.4573 10.0958 10.0958 10.4821 10.4821 11.2717 11.2717 11.7521 11.7521 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 0.4330-0.2969 ( 3724 PWs) bands (ev): -33.0608 -33.0608 -14.3600 -14.3600 -13.9936 -13.9936 -13.9757 -13.9757 -2.9197 -2.9197 -2.6508 -2.6508 0.5593 0.5593 0.5839 0.5839 0.6019 0.6019 0.7271 0.7271 0.9014 0.9014 0.9197 0.9197 0.9671 0.9671 1.0295 1.0295 1.1230 1.1230 1.2424 1.2424 2.8990 2.8990 3.0969 3.0969 4.6570 4.6570 5.5631 5.5631 5.7991 5.7991 6.5556 6.5556 9.7898 9.7898 9.9289 9.9289 11.3909 11.3909 11.9933 11.9934 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 ( 3732 PWs) bands (ev): -33.0603 -33.0603 -14.3623 -14.3623 -13.9938 -13.9938 -13.9809 -13.9809 -2.7631 -2.7631 -2.6461 -2.6461 0.5784 0.5784 0.5995 0.5995 0.6183 0.6183 0.7728 0.7728 0.8961 0.8961 0.9529 0.9529 0.9836 0.9836 1.0401 1.0401 1.1645 1.1645 1.2708 1.2708 2.8383 2.8383 3.1748 3.1748 3.9986 3.9986 5.2479 5.2479 5.6943 5.6943 5.8779 5.8779 10.7923 10.7923 10.9332 10.9332 10.9896 10.9896 11.2620 11.2620 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 0.1484 ( 3731 PWs) bands (ev): -33.0603 -33.0603 -14.3623 -14.3623 -13.9938 -13.9938 -13.9809 -13.9809 -2.7633 -2.7633 -2.6376 -2.6376 0.5766 0.5766 0.5971 0.5971 0.6177 0.6177 0.7661 0.7661 0.8927 0.8927 0.9485 0.9485 0.9786 0.9786 1.0405 1.0405 1.1627 1.1627 1.2734 1.2734 2.7719 2.7719 3.0274 3.0274 4.1204 4.1204 5.4312 5.4312 5.7304 5.7304 6.0671 6.0671 10.2137 10.2137 10.4868 10.4868 11.4456 11.4456 11.5531 11.5531 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 0.5774-0.2969 ( 3724 PWs) bands (ev): -33.0603 -33.0603 -14.3623 -14.3623 -13.9938 -13.9938 -13.9808 -13.9808 -2.7633 -2.7633 -2.6293 -2.6293 0.5748 0.5748 0.5941 0.5941 0.6175 0.6175 0.7596 0.7596 0.8890 0.8890 0.9440 0.9440 0.9744 0.9744 1.0407 1.0407 1.1611 1.1611 1.2757 1.2757 2.7255 2.7255 2.8888 2.8888 4.3037 4.3037 5.2212 5.2212 6.0008 6.0008 6.4283 6.4283 9.7734 9.7734 9.9734 9.9734 11.6882 11.6882 11.7342 11.7342 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 0.1443-0.1484 ( 3756 PWs) bands (ev): -33.0648 -33.0648 -14.3417 -14.3417 -13.9815 -13.9815 -13.9432 -13.9432 -3.8120 -3.8120 -3.0038 -3.0038 0.4841 0.4841 0.5160 0.5160 0.5586 0.5586 0.6254 0.6254 0.7918 0.7918 0.8821 0.8821 0.9575 0.9575 1.0698 1.0698 1.1017 1.1017 1.1269 1.1269 3.2365 3.2365 5.7837 5.7837 6.2423 6.2423 6.5753 6.5753 7.2996 7.2996 7.7488 7.7488 9.5933 9.5933 10.0150 10.0150 10.4699 10.4699 11.0056 11.0056 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 0.2887-0.1484 ( 3752 PWs) bands (ev): -33.0631 -33.0631 -14.3491 -14.3491 -13.9869 -13.9869 -13.9567 -13.9567 -3.5166 -3.5166 -2.8209 -2.8209 0.5072 0.5072 0.5410 0.5410 0.5680 0.5680 0.6546 0.6546 0.8326 0.8326 0.9070 0.9070 0.9685 0.9685 1.0244 1.0244 1.1004 1.1004 1.1441 1.1441 3.4421 3.4421 4.1570 4.1570 5.3225 5.3225 6.0924 6.0924 7.1624 7.1624 7.3503 7.3503 9.6795 9.6795 9.8858 9.8858 10.1965 10.1965 11.2161 11.2161 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 0.4330-0.1484 ( 3732 PWs) bands (ev): -33.0615 -33.0615 -14.3574 -14.3574 -13.9966 -13.9966 -13.9645 -13.9645 -3.1533 -3.1533 -2.6444 -2.6444 0.5387 0.5387 0.5730 0.5730 0.6105 0.6105 0.7007 0.7007 0.8823 0.8823 0.9222 0.9222 0.9535 0.9535 1.0108 1.0108 1.1207 1.1207 1.2033 1.2033 2.8798 2.8798 3.3423 3.3423 4.9872 4.9872 5.7016 5.7016 6.8025 6.8025 6.9717 6.9717 9.1413 9.1413 9.7373 9.7373 10.2521 10.2521 11.1375 11.1375 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 0.3608-0.1484 ( 3746 PWs) bands (ev): -33.0620 -33.0620 -14.3546 -14.3546 -13.9912 -13.9912 -13.9653 -13.9653 -3.2652 -3.2652 -2.7049 -2.7049 0.5355 0.5355 0.5570 0.5570 0.5851 0.5851 0.6831 0.6831 0.8660 0.8660 0.9279 0.9279 0.9551 0.9551 1.0154 1.0154 1.1083 1.1083 1.1833 1.1833 3.3535 3.3535 3.5490 3.5490 5.0555 5.0555 5.4367 5.4367 6.5058 6.5058 7.0025 7.0025 9.6971 9.6971 10.2483 10.2483 10.8288 10.8288 11.2371 11.2371 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 0.5052-0.1484 ( 3730 PWs) bands (ev): -33.0608 -33.0608 -14.3606 -14.3606 -13.9984 -13.9984 -13.9702 -13.9702 -2.9533 -2.9533 -2.6108 -2.6108 0.5649 0.5649 0.5761 0.5761 0.6226 0.6226 0.7428 0.7428 0.8932 0.8932 0.9184 0.9184 0.9764 0.9764 1.0338 1.0338 1.1367 1.1367 1.2329 1.2329 2.6195 2.6195 3.1689 3.1689 5.0024 5.0024 5.1944 5.1944 6.2033 6.2033 6.5517 6.5517 9.5983 9.5983 10.1491 10.1491 10.8065 10.8065 11.2135 11.2135 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 8.3695 ev ! total energy = -412.87580402 Ry Harris-Foulkes estimate = -412.87580402 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -201.12237821 Ry hartree contribution = 138.66432910 Ry xc contribution = -129.69780262 Ry ewald contribution = -220.71995228 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaxZnAsx2.save init_run : 1.28s CPU 1.38s WALL ( 1 calls) electrons : 44.12s CPU 45.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.07s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.08s CPU 38.91s WALL ( 11 calls) sum_band : 5.32s CPU 5.39s 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 : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.69s CPU 0.71s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 805 calls) cegterg : 36.67s CPU 37.32s WALL ( 385 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.27s WALL ( 385 calls) addusdens : 0.50s CPU 0.49s WALL ( 11 calls) Called by *egterg: h_psi : 20.00s CPU 20.32s WALL ( 2178 calls) s_psi : 1.24s CPU 1.29s WALL ( 2178 calls) g_psi : 0.07s CPU 0.05s WALL ( 1758 calls) cdiaghg : 12.88s CPU 13.08s WALL ( 2108 calls) cegterg:over : 1.06s CPU 1.11s WALL ( 1758 calls) cegterg:upda : 1.08s CPU 1.04s WALL ( 1758 calls) cegterg:last : 0.35s CPU 0.30s WALL ( 385 calls) cdiaghg:chol : 0.69s CPU 0.74s WALL ( 2108 calls) cdiaghg:inve : 0.46s CPU 0.47s WALL ( 2108 calls) cdiaghg:para : 0.76s CPU 0.77s WALL ( 4216 calls) Called by h_psi: h_psi:vloc : 16.95s CPU 17.24s WALL ( 2178 calls) h_psi:vnl : 3.00s CPU 3.02s WALL ( 2178 calls) add_vuspsi : 1.56s CPU 1.50s WALL ( 2178 calls) General routines calbec : 1.82s CPU 1.91s WALL ( 2563 calls) fft : 0.08s CPU 0.09s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 18.67s CPU 19.02s WALL ( 270120 calls) interpolate : 0.05s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 7.39s CPU 7.56s WALL ( 270543 calls) PWSCF : 48.91s CPU 51.36s WALL This run was terminated on: 19:37:36 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=