Program PWSCF v.5.1.1 starts on 26Aug2015 at 7:50:42 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 15 4 495 255 42 Max 23 16 5 499 272 47 Sum 1099 721 211 23829 12627 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.5818 a.u. unit-cell volume = 308.1800 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.581815 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Zn read from file: /home/autes/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 Se 6.00 78.96000 Se( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 23829 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 78, 26) NL pseudopotentials 0.03 Mb ( 39, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 499) G-vector shells 0.00 Mb ( 199) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 78, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 17.99651, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 39.9 secs per-process dynamical memory: 28.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.2 total cpu time spent up to now is 49.5 secs total energy = -169.24676033 Ry Harris-Foulkes estimate = -169.25643029 Ry estimated scf accuracy < 0.03627205 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 1.2 total cpu time spent up to now is 52.8 secs total energy = -169.24738684 Ry Harris-Foulkes estimate = -169.24907544 Ry estimated scf accuracy < 0.00892140 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 56.2 secs total energy = -169.24817666 Ry Harris-Foulkes estimate = -169.24813954 Ry estimated scf accuracy < 0.00137511 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-06, avg # of iterations = 2.5 total cpu time spent up to now is 59.4 secs total energy = -169.24823386 Ry Harris-Foulkes estimate = -169.24821981 Ry estimated scf accuracy < 0.00023247 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 2.0 total cpu time spent up to now is 62.5 secs total energy = -169.24824711 Ry Harris-Foulkes estimate = -169.24825178 Ry estimated scf accuracy < 0.00001519 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.44E-08, avg # of iterations = 2.7 total cpu time spent up to now is 65.9 secs total energy = -169.24824883 Ry Harris-Foulkes estimate = -169.24824948 Ry estimated scf accuracy < 0.00000419 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 69.2 secs total energy = -169.24824910 Ry Harris-Foulkes estimate = -169.24824956 Ry estimated scf accuracy < 0.00000080 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-09, avg # of iterations = 2.1 total cpu time spent up to now is 72.9 secs total energy = -169.24824922 Ry Harris-Foulkes estimate = -169.24824937 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 76.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -7.7260 -7.7260 -1.0798 -1.0798 -1.0798 -1.0798 -0.8610 -0.8610 -0.5400 -0.5400 -0.5400 -0.5400 5.2633 5.2633 5.6441 5.6441 5.6441 5.6441 6.7891 6.7891 11.2101 11.2101 11.3652 11.3652 11.3652 11.3652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1546 PWs) bands (ev): -7.6258 -7.6258 -1.0828 -1.0656 -1.0656 -1.0579 -0.8475 -0.8475 -0.5487 -0.5461 -0.5461 -0.5185 4.1860 4.1860 5.2538 5.2538 5.4845 5.4945 7.7777 7.7777 11.2500 11.2500 11.5216 11.5216 11.6225 11.6235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1558 PWs) bands (ev): -7.3657 -7.3657 -1.0698 -1.0336 -1.0081 -1.0081 -0.8061 -0.8061 -0.5561 -0.5561 -0.5364 -0.4922 2.4779 2.4779 4.9241 4.9241 5.1534 5.1671 8.2488 8.2488 11.8947 11.8947 11.9993 12.0019 12.0733 12.0733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1579 PWs) bands (ev): -7.0737 -7.0737 -1.0513 -1.0257 -0.8757 -0.8757 -0.7443 -0.7443 -0.5201 -0.5201 -0.5033 -0.4716 1.0457 1.0457 4.6440 4.6440 4.8698 4.8794 8.1289 8.1289 11.9203 11.9203 12.0028 12.0039 13.5308 13.5309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1568 PWs) bands (ev): -6.9409 -6.9409 -1.0345 -1.0345 -0.8033 -0.8033 -0.6982 -0.6982 -0.4740 -0.4740 -0.3399 -0.3399 0.2983 0.2983 4.5369 4.5369 4.7655 4.7655 8.0446 8.0446 11.8563 11.8563 11.9294 11.9294 14.0922 14.0922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1546 PWs) bands (ev): -7.6258 -7.6258 -1.0828 -1.0656 -1.0656 -1.0579 -0.8475 -0.8475 -0.5487 -0.5461 -0.5461 -0.5185 4.1860 4.1860 5.2538 5.2538 5.4845 5.4945 7.7777 7.7777 11.2500 11.2500 11.5216 11.5216 11.6225 11.6235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1547 PWs) bands (ev): -7.5923 -7.5923 -1.0806 -1.0806 -1.0486 -1.0486 -0.8426 -0.8426 -0.5562 -0.5562 -0.5238 -0.5238 4.1808 4.1808 4.9982 4.9982 5.2053 5.2053 8.2212 8.2212 10.5694 10.5694 11.9519 11.9519 12.0126 12.0126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1563 PWs) bands (ev): -7.3849 -7.3846 -1.0737 -1.0516 -1.0174 -1.0053 -0.8106 -0.8076 -0.5728 -0.5524 -0.5269 -0.4950 2.9013 2.9228 4.6139 4.6560 4.8388 4.8503 8.9067 8.9439 10.5124 10.5157 12.4108 12.4148 12.5653 12.5702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1575 PWs) bands (ev): -7.0995 -7.0987 -1.0510 -1.0102 -0.9463 -0.8914 -0.7584 -0.7501 -0.5755 -0.5180 -0.5060 -0.4650 1.4968 1.5211 4.2432 4.3008 4.4945 4.5157 8.9087 8.9491 11.2451 11.2720 12.6405 12.6448 12.6954 12.7284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1563 PWs) bands (ev): -6.9066 -6.9054 -1.0296 -1.0144 -0.8432 -0.7673 -0.7059 -0.7032 -0.4962 -0.4863 -0.3880 -0.3449 0.5096 0.5385 3.9253 3.9768 4.4366 4.4436 8.8093 8.8513 11.3876 11.4009 12.4366 12.4385 13.9245 13.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1565 PWs) bands (ev): -6.9511 -6.9500 -1.0315 -1.0152 -0.8654 -0.7895 -0.7247 -0.7044 -0.5092 -0.4914 -0.4643 -0.4090 0.7599 0.7918 3.8144 3.8690 4.6402 4.6428 8.8475 8.8947 11.5687 11.5688 12.2704 12.2713 13.7032 13.7112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1570 PWs) bands (ev): -7.1972 -7.1964 -1.0531 -1.0163 -0.9787 -0.9414 -0.7775 -0.7691 -0.5706 -0.5462 -0.5216 -0.4717 1.9287 1.9636 4.0088 4.0735 4.9978 5.0040 8.9399 8.9964 11.6793 11.7268 12.1147 12.1186 12.3649 12.4001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1552 PWs) bands (ev): -7.4718 -7.4715 -1.0747 -1.0477 -1.0409 -1.0295 -0.8245 -0.8232 -0.5633 -0.5466 -0.5437 -0.5006 3.2625 3.2977 4.5847 4.6511 5.3298 5.3342 8.5557 8.6001 11.0569 11.0923 11.7265 11.7268 12.2373 12.2576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1558 PWs) bands (ev): -7.3657 -7.3657 -1.0698 -1.0336 -1.0081 -1.0081 -0.8061 -0.8061 -0.5561 -0.5561 -0.5364 -0.4922 2.4779 2.4779 4.9241 4.9241 5.1534 5.1671 8.2488 8.2488 11.8947 11.8947 11.9993 12.0019 12.0733 12.0733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1563 PWs) bands (ev): -7.3849 -7.3846 -1.0737 -1.0516 -1.0174 -1.0053 -0.8106 -0.8076 -0.5728 -0.5524 -0.5269 -0.4950 2.9013 2.9228 4.6139 4.6560 4.8388 4.8503 8.9067 8.9439 10.5124 10.5157 12.4108 12.4148 12.5653 12.5702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1587 PWs) bands (ev): -7.2447 -7.2447 -1.0688 -1.0688 -0.9738 -0.9738 -0.7845 -0.7845 -0.5704 -0.5704 -0.4936 -0.4936 2.6435 2.6435 4.1814 4.1814 4.3640 4.3640 9.4271 9.4271 9.5378 9.5378 13.5248 13.5249 13.5480 13.5482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1576 PWs) bands (ev): -7.0113 -7.0106 -1.0542 -1.0130 -0.9476 -0.8834 -0.7531 -0.7279 -0.5909 -0.5212 -0.4790 -0.4534 1.7430 1.7786 3.6711 3.7360 3.9842 4.0033 9.2819 9.2838 9.9374 9.9905 13.0650 13.0926 14.0579 14.0618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1572 PWs) bands (ev): -6.8171 -6.8154 -1.0258 -0.9656 -0.8904 -0.7556 -0.7233 -0.6749 -0.5585 -0.4819 -0.3888 -0.3525 0.9000 0.9649 3.0365 3.1149 3.9365 3.9409 9.2516 9.2651 11.0436 11.1532 13.0159 13.0943 13.8468 13.8500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1566 PWs) bands (ev): -6.7953 -6.7932 -1.0041 -0.9869 -0.8588 -0.7167 -0.7023 -0.6918 -0.5001 -0.4780 -0.3755 -0.2965 0.7334 0.8250 2.6725 2.7695 4.1826 4.1865 9.4347 9.4666 11.6123 11.7167 13.4108 13.4140 13.6289 13.6979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1564 PWs) bands (ev): -6.9609 -6.9593 -1.0180 -0.9981 -0.9170 -0.8200 -0.7263 -0.7058 -0.5536 -0.5217 -0.4943 -0.4280 1.3460 1.4292 2.9307 3.0349 4.6097 4.6170 9.6090 9.6765 11.8418 11.9254 12.2814 12.3800 12.8282 12.8308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1570 PWs) bands (ev): -7.1972 -7.1964 -1.0531 -1.0163 -0.9787 -0.9414 -0.7775 -0.7691 -0.5706 -0.5462 -0.5216 -0.4717 1.9287 1.9636 4.0088 4.0735 4.9978 5.0040 8.9399 8.9964 11.6793 11.7267 12.1147 12.1186 12.3649 12.4001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1579 PWs) bands (ev): -7.0737 -7.0737 -1.0513 -1.0257 -0.8757 -0.8757 -0.7443 -0.7443 -0.5201 -0.5201 -0.5033 -0.4716 1.0457 1.0457 4.6440 4.6440 4.8698 4.8794 8.1289 8.1289 11.9203 11.9203 12.0028 12.0039 13.5309 13.5309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1575 PWs) bands (ev): -7.0995 -7.0987 -1.0510 -1.0102 -0.9463 -0.8914 -0.7584 -0.7501 -0.5755 -0.5180 -0.5060 -0.4650 1.4968 1.5211 4.2432 4.3008 4.4945 4.5157 8.9087 8.9491 11.2451 11.2720 12.6405 12.6448 12.6954 12.7284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1576 PWs) bands (ev): -7.0113 -7.0106 -1.0542 -1.0130 -0.9476 -0.8834 -0.7531 -0.7279 -0.5909 -0.5212 -0.4790 -0.4534 1.7430 1.7786 3.6711 3.7360 3.9842 4.0033 9.2819 9.2838 9.9374 9.9905 13.0650 13.0926 14.0579 14.0618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1576 PWs) bands (ev): -6.8528 -6.8528 -1.0405 -1.0405 -0.8582 -0.8582 -0.7222 -0.7222 -0.5393 -0.5393 -0.4280 -0.4280 1.3862 1.3862 3.5085 3.5085 3.6807 3.6807 8.7444 8.7444 9.2551 9.2551 14.9851 14.9851 15.4361 15.4361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1586 PWs) bands (ev): -6.7184 -6.7171 -1.0353 -0.9771 -0.8627 -0.7528 -0.7260 -0.6529 -0.5681 -0.4745 -0.3574 -0.3345 0.9130 0.9634 3.0066 3.0711 3.5126 3.5218 8.8276 8.8388 9.5917 9.6473 14.8000 14.8222 15.6467 15.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1568 PWs) bands (ev): -6.6953 -6.6931 -1.0146 -0.9424 -0.8665 -0.7176 -0.7105 -0.6465 -0.5309 -0.4638 -0.3028 -0.2359 0.7524 0.8682 2.3806 2.4933 3.7336 3.7342 9.0922 9.0963 11.0444 11.1524 14.5393 14.5422 14.7920 14.8025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1566 PWs) bands (ev): -6.7953 -6.7932 -1.0041 -0.9869 -0.8588 -0.7167 -0.7023 -0.6918 -0.5001 -0.4780 -0.3755 -0.2965 0.7334 0.8250 2.6725 2.7695 4.1826 4.1865 9.4347 9.4666 11.6123 11.7167 13.4108 13.4140 13.6289 13.6979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1565 PWs) bands (ev): -6.9511 -6.9500 -1.0315 -1.0152 -0.8654 -0.7895 -0.7247 -0.7044 -0.5092 -0.4914 -0.4643 -0.4090 0.7599 0.7918 3.8144 3.8690 4.6402 4.6428 8.8475 8.8947 11.5687 11.5688 12.2704 12.2713 13.7032 13.7112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1568 PWs) bands (ev): -6.9409 -6.9409 -1.0345 -1.0345 -0.8033 -0.8033 -0.6982 -0.6982 -0.4740 -0.4740 -0.3399 -0.3399 0.2983 0.2983 4.5369 4.5369 4.7655 4.7655 8.0446 8.0446 11.8563 11.8563 11.9294 11.9294 14.0922 14.0922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1563 PWs) bands (ev): -6.9066 -6.9054 -1.0296 -1.0144 -0.8432 -0.7673 -0.7059 -0.7032 -0.4962 -0.4863 -0.3880 -0.3449 0.5096 0.5385 3.9253 3.9768 4.4366 4.4436 8.8093 8.8513 11.3876 11.4009 12.4366 12.4385 13.9245 13.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1572 PWs) bands (ev): -6.8171 -6.8154 -1.0258 -0.9656 -0.8904 -0.7556 -0.7233 -0.6749 -0.5585 -0.4819 -0.3888 -0.3525 0.9000 0.9649 3.0365 3.1149 3.9365 3.9409 9.2516 9.2651 11.0436 11.1532 13.0159 13.0943 13.8468 13.8500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1586 PWs) bands (ev): -6.7184 -6.7171 -1.0353 -0.9771 -0.8627 -0.7527 -0.7260 -0.6529 -0.5681 -0.4745 -0.3574 -0.3345 0.9130 0.9634 3.0066 3.0711 3.5126 3.5218 8.8276 8.8388 9.5917 9.6473 14.8000 14.8222 15.6467 15.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1588 PWs) bands (ev): -6.6740 -6.6740 -1.0257 -1.0257 -0.7740 -0.7740 -0.7087 -0.7087 -0.5043 -0.5043 -0.3244 -0.3244 0.7854 0.7854 3.2516 3.2516 3.4234 3.4234 8.5001 8.5001 8.9648 8.9648 16.1856 16.1856 16.7701 16.7703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1563 PWs) bands (ev): -7.3849 -7.3846 -1.0737 -1.0516 -1.0174 -1.0053 -0.8106 -0.8076 -0.5728 -0.5524 -0.5269 -0.4950 2.9013 2.9228 4.6139 4.6560 4.8388 4.8503 8.9067 8.9439 10.5124 10.5157 12.4108 12.4148 12.5653 12.5702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1552 PWs) bands (ev): -7.4718 -7.4715 -1.0747 -1.0477 -1.0409 -1.0295 -0.8245 -0.8232 -0.5633 -0.5466 -0.5437 -0.5006 3.2625 3.2977 4.5847 4.6511 5.3298 5.3342 8.5557 8.6001 11.0569 11.0923 11.7265 11.7268 12.2373 12.2576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1566 PWs) bands (ev): -7.1626 -7.1618 -1.0544 -1.0145 -0.9862 -0.9369 -0.7739 -0.7597 -0.5881 -0.5344 -0.5153 -0.4684 2.1096 2.1584 3.7331 3.8282 4.5758 4.6321 9.5905 9.6824 10.3800 10.4190 12.2188 12.2567 13.2683 13.3202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1576 PWs) bands (ev): -6.9191 -6.9176 -1.0252 -0.9857 -0.9087 -0.8072 -0.7210 -0.6982 -0.5696 -0.4981 -0.4574 -0.4166 1.1525 1.2140 3.1978 3.2928 4.2172 4.2687 9.7200 9.7978 11.0482 11.0892 12.1767 12.2485 13.7250 13.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1570 PWs) bands (ev): -6.8108 -6.8089 -1.0071 -0.9932 -0.8517 -0.7255 -0.7123 -0.6826 -0.5013 -0.4866 -0.3480 -0.2812 0.5996 0.6668 3.0665 3.1547 4.0406 4.0864 9.6909 9.7633 11.0576 11.0675 12.8628 12.9676 14.1314 14.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1575 PWs) bands (ev): -7.0995 -7.0987 -1.0510 -1.0102 -0.9463 -0.8914 -0.7584 -0.7501 -0.5755 -0.5180 -0.5060 -0.4650 1.4968 1.5211 4.2432 4.3008 4.4945 4.5157 8.9087 8.9491 11.2451 11.2720 12.6405 12.6448 12.6954 12.7284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1570 PWs) bands (ev): -7.1972 -7.1964 -1.0531 -1.0163 -0.9787 -0.9414 -0.7775 -0.7691 -0.5706 -0.5462 -0.5216 -0.4717 1.9287 1.9636 4.0088 4.0735 4.9978 5.0040 8.9399 8.9964 11.6793 11.7267 12.1147 12.1186 12.3649 12.4001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1566 PWs) bands (ev): -7.1626 -7.1618 -1.0544 -1.0145 -0.9862 -0.9369 -0.7739 -0.7597 -0.5881 -0.5344 -0.5153 -0.4684 2.1096 2.1584 3.7331 3.8282 4.5758 4.6321 9.5905 9.6824 10.3800 10.4190 12.2188 12.2567 13.2683 13.3202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1576 PWs) bands (ev): -7.0113 -7.0106 -1.0542 -1.0130 -0.9476 -0.8834 -0.7531 -0.7279 -0.5909 -0.5212 -0.4790 -0.4534 1.7430 1.7786 3.6711 3.7360 3.9842 4.0033 9.2819 9.2838 9.9374 9.9905 13.0650 13.0926 14.0579 14.0618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1577 PWs) bands (ev): -6.8234 -6.8219 -1.0321 -0.9572 -0.9217 -0.8031 -0.7079 -0.6736 -0.5955 -0.4848 -0.4149 -0.3980 1.2017 1.2645 3.0916 3.2252 3.5704 3.6716 9.6429 9.6762 9.8965 9.9759 12.9598 12.9904 15.4103 15.4547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1579 PWs) bands (ev): -6.7136 -6.7113 -1.0061 -0.9384 -0.8749 -0.7506 -0.6858 -0.6374 -0.5400 -0.4762 -0.3224 -0.2546 0.7993 0.9031 2.5818 2.7010 3.4414 3.4966 9.8514 9.9000 11.0430 11.1588 12.7556 12.8260 14.5798 14.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1576 PWs) bands (ev): -6.7558 -6.7535 -0.9967 -0.9645 -0.8695 -0.7397 -0.7006 -0.6511 -0.5118 -0.4915 -0.3665 -0.2925 0.8749 0.9917 2.4682 2.5980 3.7465 3.7958 10.1117 10.1918 11.4737 11.5610 12.2420 12.2545 14.6532 14.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1576 PWs) bands (ev): -6.9191 -6.9176 -1.0252 -0.9857 -0.9087 -0.8072 -0.7210 -0.6982 -0.5696 -0.4981 -0.4574 -0.4166 1.1525 1.2140 3.1978 3.2928 4.2172 4.2687 9.7200 9.7978 11.0482 11.0892 12.1767 12.2485 13.7250 13.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1563 PWs) bands (ev): -6.9066 -6.9054 -1.0296 -1.0144 -0.8432 -0.7673 -0.7059 -0.7032 -0.4962 -0.4863 -0.3880 -0.3449 0.5096 0.5385 3.9253 3.9768 4.4366 4.4436 8.8093 8.8513 11.3876 11.4009 12.4366 12.4385 13.9245 13.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1565 PWs) bands (ev): -6.9511 -6.9500 -1.0315 -1.0152 -0.8654 -0.7895 -0.7247 -0.7044 -0.5092 -0.4914 -0.4643 -0.4090 0.7599 0.7918 3.8144 3.8690 4.6402 4.6428 8.8475 8.8947 11.5687 11.5688 12.2704 12.2713 13.7032 13.7112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1576 PWs) bands (ev): -6.9191 -6.9176 -1.0252 -0.9857 -0.9087 -0.8072 -0.7210 -0.6982 -0.5696 -0.4981 -0.4574 -0.4166 1.1525 1.2140 3.1978 3.2928 4.2172 4.2687 9.7200 9.7978 11.0482 11.0892 12.1767 12.2485 13.7250 13.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1577 PWs) bands (ev): -6.8234 -6.8219 -1.0321 -0.9572 -0.9217 -0.8031 -0.7079 -0.6736 -0.5955 -0.4848 -0.4149 -0.3980 1.2017 1.2645 3.0916 3.2252 3.5704 3.6716 9.6429 9.6762 9.8965 9.9759 12.9598 12.9904 15.4103 15.4547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1586 PWs) bands (ev): -6.7184 -6.7171 -1.0353 -0.9771 -0.8627 -0.7528 -0.7260 -0.6529 -0.5681 -0.4745 -0.3574 -0.3345 0.9130 0.9634 3.0066 3.0711 3.5126 3.5218 8.8276 8.8388 9.5917 9.6473 14.8000 14.8222 15.6467 15.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1580 PWs) bands (ev): -6.6724 -6.6706 -1.0233 -0.9393 -0.8684 -0.7658 -0.6715 -0.6208 -0.5792 -0.4652 -0.3098 -0.2605 0.7736 0.8448 2.9341 3.0391 3.1377 3.1445 9.3764 9.3973 9.7477 9.8273 14.6885 14.7324 14.7893 14.8649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1579 PWs) bands (ev): -6.7136 -6.7113 -1.0061 -0.9384 -0.8749 -0.7506 -0.6858 -0.6374 -0.5400 -0.4762 -0.3224 -0.2546 0.7993 0.9031 2.5818 2.7010 3.4414 3.4966 9.8514 9.9000 11.0430 11.1588 12.7556 12.8260 14.5798 14.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1570 PWs) bands (ev): -6.8108 -6.8089 -1.0071 -0.9932 -0.8517 -0.7255 -0.7123 -0.6826 -0.5013 -0.4866 -0.3480 -0.2812 0.5996 0.6668 3.0665 3.1547 4.0406 4.0864 9.6909 9.7633 11.0576 11.0675 12.8628 12.9676 14.1314 14.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1572 PWs) bands (ev): -6.8171 -6.8154 -1.0258 -0.9656 -0.8904 -0.7556 -0.7233 -0.6749 -0.5585 -0.4819 -0.3888 -0.3525 0.9000 0.9649 3.0365 3.1149 3.9365 3.9409 9.2516 9.2651 11.0436 11.1532 13.0159 13.0943 13.8468 13.8500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1576 PWs) bands (ev): -6.9191 -6.9176 -1.0252 -0.9857 -0.9087 -0.8072 -0.7210 -0.6982 -0.5696 -0.4981 -0.4574 -0.4166 1.1525 1.2140 3.1978 3.2928 4.2172 4.2687 9.7200 9.7978 11.0482 11.0892 12.1767 12.2485 13.7250 13.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1564 PWs) bands (ev): -6.9609 -6.9593 -1.0180 -0.9981 -0.9170 -0.8200 -0.7263 -0.7058 -0.5536 -0.5217 -0.4943 -0.4280 1.3460 1.4292 2.9307 3.0349 4.6097 4.6170 9.6090 9.6765 11.8418 11.9254 12.2814 12.3800 12.8282 12.8308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1579 PWs) bands (ev): -6.7136 -6.7113 -1.0061 -0.9384 -0.8749 -0.7506 -0.6858 -0.6374 -0.5400 -0.4762 -0.3224 -0.2546 0.7993 0.9031 2.5818 2.7010 3.4414 3.4966 9.8514 9.9000 11.0430 11.1588 12.7556 12.8260 14.5798 14.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1564 PWs) bands (ev): -6.6703 -6.6677 -0.9921 -0.9186 -0.8733 -0.7347 -0.7081 -0.5833 -0.5416 -0.4855 -0.2828 -0.2018 0.7819 0.8969 2.6550 2.8311 2.8762 2.8939 10.8804 10.9894 11.0682 11.1314 12.4488 12.5251 13.2116 13.2431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1566 PWs) bands (ev): -6.7953 -6.7932 -1.0041 -0.9869 -0.8588 -0.7167 -0.7023 -0.6918 -0.5001 -0.4780 -0.3755 -0.2965 0.7334 0.8250 2.6725 2.7695 4.1826 4.1865 9.4347 9.4666 11.6123 11.7167 13.4108 13.4140 13.6289 13.6980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1570 PWs) bands (ev): -6.8108 -6.8089 -1.0071 -0.9932 -0.8517 -0.7255 -0.7123 -0.6826 -0.5013 -0.4866 -0.3480 -0.2812 0.5996 0.6668 3.0665 3.1547 4.0406 4.0864 9.6909 9.7633 11.0576 11.0675 12.8628 12.9676 14.1314 14.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1576 PWs) bands (ev): -6.7558 -6.7535 -0.9967 -0.9645 -0.8695 -0.7397 -0.7006 -0.6511 -0.5118 -0.4915 -0.3665 -0.2925 0.8749 0.9917 2.4682 2.5980 3.7465 3.7958 10.1117 10.1918 11.4737 11.5610 12.2420 12.2545 14.6531 14.7206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1579 PWs) bands (ev): -6.7136 -6.7113 -1.0061 -0.9384 -0.8749 -0.7506 -0.6858 -0.6374 -0.5400 -0.4762 -0.3224 -0.2546 0.7993 0.9031 2.5818 2.7010 3.4414 3.4966 9.8514 9.9000 11.0430 11.1588 12.7556 12.8260 14.5798 14.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1568 PWs) bands (ev): -6.6953 -6.6931 -1.0146 -0.9424 -0.8665 -0.7176 -0.7105 -0.6465 -0.5309 -0.4638 -0.3028 -0.2359 0.7524 0.8682 2.3806 2.4933 3.7336 3.7342 9.0922 9.0963 11.0444 11.1524 14.5393 14.5422 14.7920 14.8025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0566 ev ! total energy = -169.24824929 Ry Harris-Foulkes estimate = -169.24824929 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -90.81362874 Ry hartree contribution = 62.99467781 Ry xc contribution = -53.69126721 Ry ewald contribution = -87.73803115 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file ZnSe.save init_run : 5.18s CPU 15.69s WALL ( 1 calls) electrons : 34.51s CPU 36.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.87s WALL ( 1 calls) potinit : 0.32s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 28.70s CPU 29.15s WALL ( 10 calls) sum_band : 4.83s CPU 5.18s WALL ( 10 calls) v_of_rho : 0.26s CPU 0.84s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.25s CPU 0.46s WALL ( 10 calls) newd : 0.70s CPU 0.89s WALL ( 10 calls) mix_rho : 0.29s CPU 1.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.11s WALL ( 1365 calls) cegterg : 27.51s CPU 27.53s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.40s WALL ( 650 calls) addusdens : 0.18s CPU 0.18s WALL ( 10 calls) Called by *egterg: h_psi : 17.58s CPU 18.75s WALL ( 2154 calls) s_psi : 0.92s CPU 1.08s WALL ( 2154 calls) g_psi : 0.02s CPU 0.03s WALL ( 1439 calls) cdiaghg : 4.87s CPU 4.67s WALL ( 2024 calls) cegterg:over : 1.93s CPU 1.60s WALL ( 1439 calls) cegterg:upda : 0.06s CPU 0.19s WALL ( 1439 calls) cegterg:last : 0.01s CPU 0.11s WALL ( 650 calls) Called by h_psi: h_psi:vloc : 15.34s CPU 16.04s WALL ( 2154 calls) h_psi:vnl : 2.23s CPU 2.69s WALL ( 2154 calls) add_vuspsi : 0.27s CPU 0.77s WALL ( 2154 calls) General routines calbec : 2.71s CPU 2.36s WALL ( 2804 calls) fft : 0.39s CPU 1.41s WALL ( 304 calls) ffts : 0.07s CPU 0.08s WALL ( 80 calls) fftw : 17.91s CPU 18.48s WALL ( 196304 calls) interpolate : 0.11s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 12.36s CPU 13.02s WALL ( 196688 calls) PWSCF : 0m46.55s CPU 1m21.99s WALL This run was terminated on: 7:52: 3 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=