Program PWSCF v.5.1.1 starts on 25Aug2015 at 22: 9:46 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 20 13 4 427 223 39 Max 22 14 5 430 238 43 Sum 1003 649 199 20539 10969 1917 bravais-lattice index = 14 lattice parameter (alat) = 7.2303 a.u. unit-cell volume = 267.2668 (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)= 7.230251 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 S 6.00 32.06500 S( 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: 20539 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10969 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 62, 26) NL pseudopotentials 0.03 Mb ( 31, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 428) G-vector shells 0.00 Mb ( 188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 62, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 17.99655, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 52.2 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 = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 1.8 total cpu time spent up to now is 63.1 secs total energy = -169.37345800 Ry Harris-Foulkes estimate = -169.39051768 Ry estimated scf accuracy < 0.05669129 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.3 secs total energy = -169.37380386 Ry Harris-Foulkes estimate = -169.37712857 Ry estimated scf accuracy < 0.01253233 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 69.8 secs total energy = -169.37547544 Ry Harris-Foulkes estimate = -169.37542929 Ry estimated scf accuracy < 0.00148643 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.26E-06, avg # of iterations = 2.7 total cpu time spent up to now is 73.0 secs total energy = -169.37555379 Ry Harris-Foulkes estimate = -169.37552415 Ry estimated scf accuracy < 0.00026249 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 2.5 total cpu time spent up to now is 76.2 secs total energy = -169.37557029 Ry Harris-Foulkes estimate = -169.37557101 Ry estimated scf accuracy < 0.00000546 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 2.9 total cpu time spent up to now is 80.1 secs total energy = -169.37557410 Ry Harris-Foulkes estimate = -169.37557206 Ry estimated scf accuracy < 0.00000371 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.1 total cpu time spent up to now is 83.8 secs total energy = -169.37557076 Ry Harris-Foulkes estimate = -169.37557551 Ry estimated scf accuracy < 0.00000982 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 87.4 secs total energy = -169.37557240 Ry Harris-Foulkes estimate = -169.37557232 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 90.5 secs total energy = -169.37557228 Ry Harris-Foulkes estimate = -169.37557242 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 93.9 secs total energy = -169.37557232 Ry Harris-Foulkes estimate = -169.37557233 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 97.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.3530 -7.3530 -0.6165 -0.6165 -0.6165 -0.6165 -0.3992 -0.3992 0.0298 0.0298 0.0298 0.0298 5.7337 5.7337 5.7921 5.7921 5.7921 5.7921 7.8543 7.8543 12.0316 12.0316 12.1822 12.1822 12.1822 12.1822 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 ( 1372 PWs) bands (ev): -7.2368 -7.2368 -0.6167 -0.6039 -0.6039 -0.5886 -0.3845 -0.3845 0.0181 0.0211 0.0211 0.0537 4.6601 4.6601 5.6066 5.6066 5.6385 5.6514 8.6751 8.6751 12.0308 12.0308 12.3443 12.3443 12.4329 12.4337 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 ( 1363 PWs) bands (ev): -6.9334 -6.9334 -0.5945 -0.5529 -0.5451 -0.5451 -0.3367 -0.3367 0.0062 0.0062 0.0321 0.0851 2.9519 2.9519 5.2865 5.2865 5.3151 5.3333 9.2198 9.2198 12.6572 12.6572 12.7275 12.7275 12.7947 12.7968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1371 PWs) bands (ev): -6.5888 -6.5888 -0.5679 -0.5380 -0.3740 -0.3740 -0.2609 -0.2609 0.0212 0.0212 0.0742 0.1126 1.4399 1.4399 5.0013 5.0013 5.0312 5.0442 9.1372 9.1372 12.7083 12.7083 12.7747 12.7753 14.0037 14.0037 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 ( 1380 PWs) bands (ev): -6.4305 -6.4305 -0.5470 -0.5470 -0.2968 -0.2968 -0.1213 -0.1213 0.1117 0.1117 0.2738 0.2738 0.4948 0.4948 4.8905 4.8905 4.9262 4.9262 9.0582 9.0582 12.6324 12.6324 12.6903 12.6903 14.6213 14.6213 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 ( 1372 PWs) bands (ev): -7.2368 -7.2368 -0.6167 -0.6039 -0.6039 -0.5886 -0.3845 -0.3845 0.0181 0.0211 0.0211 0.0537 4.6601 4.6601 5.6066 5.6066 5.6385 5.6514 8.6751 8.6751 12.0308 12.0308 12.3443 12.3443 12.4329 12.4337 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 ( 1371 PWs) bands (ev): -7.1981 -7.1981 -0.6226 -0.6226 -0.5766 -0.5766 -0.3778 -0.3778 0.0075 0.0075 0.0483 0.0483 4.7059 4.7059 5.3518 5.3518 5.3799 5.3799 9.0362 9.0362 11.4272 11.4272 12.7146 12.7146 12.7998 12.7998 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 ( 1354 PWs) bands (ev): -6.9564 -6.9560 -0.6139 -0.5993 -0.5307 -0.5302 -0.3389 -0.3340 -0.0134 0.0069 0.0464 0.0820 3.4236 3.4275 4.9853 4.9859 5.0553 5.0752 9.7711 9.7715 11.3123 11.3253 13.1266 13.1420 13.3211 13.3232 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 ( 1354 PWs) bands (ev): -6.6207 -6.6197 -0.5744 -0.5262 -0.4592 -0.4036 -0.2808 -0.2650 -0.0241 0.0402 0.0682 0.1178 1.9469 1.9498 4.6336 4.6488 4.7182 4.7226 9.8318 9.8318 12.0230 12.0344 13.3078 13.3313 13.4166 13.4195 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 ( 1366 PWs) bands (ev): -6.3914 -6.3899 -0.5423 -0.5229 -0.3181 -0.2678 -0.1782 -0.1268 0.0554 0.0903 0.1989 0.2404 0.8044 0.8145 4.2848 4.2970 4.6779 4.6827 9.7548 9.7562 12.1119 12.1298 13.1864 13.1872 14.4409 14.4664 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 ( 1369 PWs) bands (ev): -6.4444 -6.4429 -0.5433 -0.5244 -0.3460 -0.2805 -0.1931 -0.1921 0.0278 0.0636 0.1099 0.1594 1.1218 1.1363 4.1662 4.1704 4.8842 4.8958 9.8080 9.8116 12.2776 12.2938 13.0483 13.0485 14.1987 14.2208 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 ( 1365 PWs) bands (ev): -6.7359 -6.7349 -0.5736 -0.5296 -0.5043 -0.4688 -0.3013 -0.2958 -0.0171 0.0122 0.0532 0.1093 2.4123 2.4182 4.3566 4.3575 5.2435 5.2584 9.8978 9.9040 12.4344 12.4589 12.9278 12.9374 12.9811 12.9892 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 ( 1375 PWs) bands (ev): -7.0577 -7.0573 -0.6090 -0.5815 -0.5786 -0.5541 -0.3566 -0.3562 -0.0029 0.0181 0.0256 0.0748 3.7901 3.7919 4.9210 4.9211 5.5643 5.5775 9.4552 9.4571 11.8272 11.8607 12.5683 12.5741 12.9403 12.9690 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 ( 1363 PWs) bands (ev): -6.9334 -6.9334 -0.5945 -0.5529 -0.5451 -0.5451 -0.3367 -0.3367 0.0062 0.0062 0.0321 0.0851 2.9519 2.9519 5.2865 5.2865 5.3151 5.3333 9.2198 9.2198 12.6572 12.6572 12.7275 12.7275 12.7947 12.7968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1354 PWs) bands (ev): -6.9564 -6.9560 -0.6139 -0.5993 -0.5307 -0.5302 -0.3389 -0.3340 -0.0134 0.0069 0.0464 0.0820 3.4236 3.4275 4.9853 4.9859 5.0553 5.0752 9.7711 9.7715 11.3123 11.3253 13.1266 13.1420 13.3211 13.3232 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 ( 1355 PWs) bands (ev): -6.7929 -6.7929 -0.6298 -0.6298 -0.4748 -0.4748 -0.2988 -0.2988 -0.0155 -0.0155 0.0846 0.0846 3.2142 3.2142 4.5327 4.5327 4.5501 4.5501 10.2401 10.2401 10.3204 10.3204 14.2248 14.2248 14.2953 14.2953 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 ( 1360 PWs) bands (ev): -6.5186 -6.5176 -0.6077 -0.5732 -0.4307 -0.3776 -0.2586 -0.2240 -0.0376 0.0440 0.0964 0.1300 2.2788 2.2793 4.0060 4.0256 4.2239 4.2245 10.0765 10.0821 10.7252 10.7300 13.8330 13.8501 14.7711 14.7746 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 ( 1359 PWs) bands (ev): -6.2882 -6.2860 -0.5537 -0.4782 -0.3626 -0.2337 -0.2282 -0.1227 -0.0163 0.1023 0.2079 0.2367 1.3093 1.3262 3.3768 3.3955 4.1794 4.1863 10.0837 10.0867 11.7147 11.7349 13.8522 13.8923 14.5584 14.5616 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 ( 1360 PWs) bands (ev): -6.2619 -6.2592 -0.5167 -0.4918 -0.3169 -0.2118 -0.1731 -0.1181 0.0625 0.0995 0.2233 0.2994 1.0799 1.1237 3.0192 3.0251 4.4309 4.4439 10.3246 10.3356 12.1980 12.2263 14.1515 14.1550 14.2502 14.2869 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 ( 1360 PWs) bands (ev): -6.4578 -6.4557 -0.5276 -0.5047 -0.4088 -0.3075 -0.2321 -0.2140 -0.0183 0.0276 0.0888 0.1492 1.8247 1.8521 3.2721 3.2750 4.8634 4.8795 10.5728 10.5915 12.4035 12.4368 13.0022 13.0585 13.6288 13.6293 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 ( 1365 PWs) bands (ev): -6.7359 -6.7349 -0.5736 -0.5296 -0.5043 -0.4688 -0.3013 -0.2958 -0.0171 0.0122 0.0532 0.1093 2.4123 2.4182 4.3566 4.3575 5.2435 5.2584 9.8978 9.9040 12.4344 12.4589 12.9278 12.9374 12.9811 12.9892 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 ( 1371 PWs) bands (ev): -6.5888 -6.5888 -0.5679 -0.5380 -0.3740 -0.3740 -0.2609 -0.2609 0.0212 0.0212 0.0742 0.1126 1.4399 1.4399 5.0013 5.0013 5.0312 5.0442 9.1372 9.1372 12.7083 12.7083 12.7747 12.7753 14.0037 14.0037 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 ( 1354 PWs) bands (ev): -6.6207 -6.6197 -0.5744 -0.5262 -0.4592 -0.4036 -0.2808 -0.2650 -0.0241 0.0402 0.0682 0.1178 1.9469 1.9498 4.6336 4.6488 4.7182 4.7226 9.8318 9.8318 12.0230 12.0344 13.3078 13.3313 13.4166 13.4195 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 ( 1360 PWs) bands (ev): -6.5186 -6.5176 -0.6077 -0.5732 -0.4307 -0.3776 -0.2586 -0.2240 -0.0376 0.0440 0.0964 0.1300 2.2788 2.2793 4.0060 4.0256 4.2239 4.2245 10.0765 10.0821 10.7252 10.7300 13.8330 13.8501 14.7711 14.7746 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 ( 1359 PWs) bands (ev): -6.3320 -6.3320 -0.6149 -0.6149 -0.3264 -0.3264 -0.2048 -0.2048 0.0244 0.0244 0.1563 0.1563 1.9154 1.9154 3.8244 3.8244 3.8441 3.8441 9.4711 9.4711 10.0873 10.0873 15.6440 15.6441 16.1492 16.1503 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 ( 1359 PWs) bands (ev): -6.1725 -6.1709 -0.5947 -0.5336 -0.3182 -0.2121 -0.2078 -0.1059 -0.0130 0.1145 0.2478 0.2684 1.3929 1.4027 3.2781 3.2956 3.7327 3.7377 9.5598 9.5649 10.4026 10.4060 15.4996 15.5069 16.3704 16.3726 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 ( 1360 PWs) bands (ev): -6.1447 -6.1420 -0.5470 -0.4594 -0.3049 -0.2222 -0.1670 -0.0793 0.0252 0.1237 0.3435 0.4147 1.1474 1.1881 2.6711 2.6828 3.9669 3.9775 9.8879 9.8924 11.7008 11.7158 15.1021 15.1151 15.4873 15.4885 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 ( 1360 PWs) bands (ev): -6.2619 -6.2592 -0.5167 -0.4918 -0.3169 -0.2118 -0.1731 -0.1181 0.0625 0.0995 0.2233 0.2994 1.0799 1.1237 3.0192 3.0251 4.4309 4.4439 10.3246 10.3356 12.1980 12.2263 14.1515 14.1550 14.2502 14.2869 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 ( 1369 PWs) bands (ev): -6.4444 -6.4429 -0.5433 -0.5244 -0.3460 -0.2805 -0.1931 -0.1921 0.0278 0.0636 0.1099 0.1594 1.1218 1.1363 4.1662 4.1704 4.8842 4.8958 9.8080 9.8116 12.2776 12.2938 13.0483 13.0485 14.1987 14.2208 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 ( 1380 PWs) bands (ev): -6.4305 -6.4305 -0.5470 -0.5470 -0.2968 -0.2968 -0.1213 -0.1213 0.1117 0.1117 0.2738 0.2738 0.4948 0.4948 4.8905 4.8905 4.9262 4.9262 9.0582 9.0582 12.6324 12.6324 12.6903 12.6903 14.6213 14.6213 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 ( 1366 PWs) bands (ev): -6.3914 -6.3899 -0.5423 -0.5229 -0.3181 -0.2678 -0.1782 -0.1268 0.0554 0.0903 0.1989 0.2404 0.8044 0.8145 4.2848 4.2970 4.6779 4.6827 9.7548 9.7562 12.1119 12.1298 13.1864 13.1872 14.4409 14.4664 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 ( 1359 PWs) bands (ev): -6.2882 -6.2860 -0.5537 -0.4782 -0.3626 -0.2337 -0.2282 -0.1227 -0.0163 0.1023 0.2079 0.2367 1.3093 1.3262 3.3768 3.3955 4.1794 4.1863 10.0837 10.0867 11.7147 11.7349 13.8522 13.8923 14.5584 14.5616 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 ( 1359 PWs) bands (ev): -6.1725 -6.1709 -0.5947 -0.5336 -0.3182 -0.2121 -0.2078 -0.1059 -0.0130 0.1145 0.2478 0.2684 1.3929 1.4027 3.2781 3.2956 3.7327 3.7377 9.5598 9.5649 10.4026 10.4060 15.4996 15.5069 16.3704 16.3726 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 ( 1362 PWs) bands (ev): -6.1199 -6.1199 -0.6000 -0.6000 -0.2034 -0.2034 -0.1939 -0.1939 0.0743 0.0743 0.2892 0.2892 1.2408 1.2408 3.5466 3.5466 3.5699 3.5699 9.1751 9.1751 9.8297 9.8297 16.6990 16.6990 17.6333 17.6335 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 ( 1354 PWs) bands (ev): -6.9564 -6.9560 -0.6139 -0.5993 -0.5307 -0.5302 -0.3389 -0.3340 -0.0134 0.0069 0.0464 0.0820 3.4236 3.4275 4.9853 4.9859 5.0553 5.0752 9.7711 9.7715 11.3123 11.3253 13.1266 13.1420 13.3211 13.3232 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 ( 1375 PWs) bands (ev): -7.0577 -7.0573 -0.6090 -0.5815 -0.5786 -0.5541 -0.3566 -0.3562 -0.0029 0.0181 0.0256 0.0748 3.7901 3.7919 4.9210 4.9211 5.5643 5.5775 9.4552 9.4571 11.8272 11.8607 12.5683 12.5741 12.9403 12.9690 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 ( 1359 PWs) bands (ev): -6.6960 -6.6950 -0.5908 -0.5588 -0.4870 -0.4534 -0.2943 -0.2735 -0.0346 0.0229 0.0620 0.1129 2.6439 2.6519 4.0715 4.0799 4.8654 4.8847 10.4859 10.4993 11.1494 11.1732 12.9333 12.9614 14.0411 14.0665 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 ( 1366 PWs) bands (ev): -6.4085 -6.4065 -0.5435 -0.4896 -0.3988 -0.3070 -0.2203 -0.1802 -0.0343 0.0758 0.1152 0.1608 1.5946 1.6153 3.5501 3.5605 4.4978 4.5180 10.6214 10.6307 11.7514 11.7678 12.8928 12.9390 14.4613 14.4995 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 ( 1374 PWs) bands (ev): -6.2797 -6.2773 -0.5196 -0.4945 -0.3116 -0.2413 -0.1611 -0.1149 0.0561 0.0889 0.2766 0.3447 0.8919 0.9240 3.4331 3.4430 4.3086 4.3276 10.6004 10.6087 11.7054 11.7253 13.5518 13.5864 14.7476 14.7920 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 ( 1354 PWs) bands (ev): -6.6207 -6.6197 -0.5744 -0.5262 -0.4592 -0.4036 -0.2808 -0.2650 -0.0241 0.0402 0.0682 0.1178 1.9469 1.9498 4.6336 4.6488 4.7182 4.7226 9.8318 9.8318 12.0230 12.0344 13.3078 13.3313 13.4166 13.4195 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 ( 1365 PWs) bands (ev): -6.7359 -6.7349 -0.5736 -0.5296 -0.5043 -0.4688 -0.3013 -0.2958 -0.0171 0.0122 0.0532 0.1093 2.4123 2.4182 4.3566 4.3575 5.2435 5.2584 9.8978 9.9040 12.4344 12.4589 12.9278 12.9374 12.9811 12.9892 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 ( 1359 PWs) bands (ev): -6.6960 -6.6950 -0.5908 -0.5588 -0.4870 -0.4534 -0.2943 -0.2735 -0.0346 0.0229 0.0620 0.1129 2.6439 2.6519 4.0715 4.0799 4.8654 4.8847 10.4859 10.4993 11.1494 11.1732 12.9333 12.9614 14.0411 14.0665 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 ( 1360 PWs) bands (ev): -6.5186 -6.5176 -0.6077 -0.5732 -0.4307 -0.3776 -0.2586 -0.2240 -0.0376 0.0440 0.0964 0.1300 2.2788 2.2793 4.0060 4.0256 4.2239 4.2245 10.0765 10.0821 10.7252 10.7300 13.8330 13.8501 14.7711 14.7746 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 ( 1353 PWs) bands (ev): -6.2966 -6.2948 -0.5766 -0.4980 -0.3947 -0.2913 -0.1857 -0.1470 -0.0483 0.1016 0.1666 0.1853 1.7055 1.7231 3.4115 3.4315 3.8571 3.8807 10.3532 10.3690 10.7289 10.7450 13.7324 13.7759 16.1850 16.2310 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 ( 1365 PWs) bands (ev): -6.1665 -6.1636 -0.5320 -0.4312 -0.3317 -0.2578 -0.1184 -0.0990 0.0084 0.1044 0.3070 0.3815 1.1996 1.2360 2.8958 2.9130 3.7015 3.7225 10.6250 10.6299 11.7027 11.7237 13.6112 13.6652 15.3155 15.3525 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 ( 1357 PWs) bands (ev): -6.2161 -6.2131 -0.5132 -0.4561 -0.3232 -0.2529 -0.1274 -0.1192 0.0433 0.0797 0.2365 0.3069 1.2874 1.3374 2.7902 2.8040 4.0187 4.0405 10.9540 10.9691 12.0360 12.0598 13.0414 13.0853 15.3133 15.3461 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 ( 1366 PWs) bands (ev): -6.4085 -6.4065 -0.5435 -0.4896 -0.3988 -0.3070 -0.2203 -0.1802 -0.0343 0.0758 0.1152 0.1608 1.5946 1.6153 3.5501 3.5605 4.4978 4.5180 10.6214 10.6307 11.7514 11.7678 12.8928 12.9390 14.4613 14.4995 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 ( 1366 PWs) bands (ev): -6.3914 -6.3899 -0.5423 -0.5229 -0.3181 -0.2678 -0.1782 -0.1268 0.0554 0.0903 0.1989 0.2404 0.8044 0.8145 4.2848 4.2970 4.6779 4.6827 9.7548 9.7562 12.1119 12.1298 13.1864 13.1872 14.4409 14.4664 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 ( 1369 PWs) bands (ev): -6.4444 -6.4429 -0.5433 -0.5244 -0.3460 -0.2805 -0.1931 -0.1921 0.0278 0.0636 0.1099 0.1594 1.1218 1.1363 4.1662 4.1704 4.8842 4.8958 9.8080 9.8116 12.2776 12.2938 13.0483 13.0485 14.1987 14.2208 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 ( 1366 PWs) bands (ev): -6.4085 -6.4065 -0.5435 -0.4896 -0.3988 -0.3070 -0.2203 -0.1802 -0.0343 0.0758 0.1152 0.1608 1.5946 1.6153 3.5501 3.5605 4.4978 4.5180 10.6214 10.6307 11.7514 11.7678 12.8928 12.9390 14.4613 14.4995 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 ( 1353 PWs) bands (ev): -6.2966 -6.2948 -0.5766 -0.4980 -0.3947 -0.2913 -0.1857 -0.1470 -0.0483 0.1016 0.1666 0.1853 1.7055 1.7231 3.4115 3.4315 3.8571 3.8807 10.3532 10.3690 10.7289 10.7450 13.7324 13.7759 16.1849 16.2313 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 ( 1359 PWs) bands (ev): -6.1725 -6.1709 -0.5947 -0.5336 -0.3182 -0.2121 -0.2078 -0.1059 -0.0130 0.1145 0.2478 0.2684 1.3929 1.4027 3.2781 3.2956 3.7327 3.7377 9.5598 9.5649 10.4026 10.4060 15.4996 15.5069 16.3704 16.3726 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 ( 1362 PWs) bands (ev): -6.1181 -6.1158 -0.5720 -0.4725 -0.3232 -0.2483 -0.0972 -0.0834 -0.0362 0.1238 0.3212 0.3797 1.2150 1.2293 3.2720 3.2852 3.3117 3.3120 10.0353 10.0501 10.5964 10.6098 15.3975 15.4014 15.6159 15.6623 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 ( 1365 PWs) bands (ev): -6.1665 -6.1636 -0.5320 -0.4312 -0.3317 -0.2578 -0.1184 -0.0990 0.0084 0.1044 0.3070 0.3815 1.1996 1.2360 2.8958 2.9130 3.7015 3.7225 10.6250 10.6299 11.7027 11.7237 13.6112 13.6652 15.3155 15.3525 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 ( 1374 PWs) bands (ev): -6.2797 -6.2773 -0.5196 -0.4945 -0.3116 -0.2413 -0.1611 -0.1149 0.0561 0.0889 0.2766 0.3447 0.8919 0.9240 3.4331 3.4430 4.3086 4.3276 10.6004 10.6087 11.7054 11.7253 13.5518 13.5864 14.7476 14.7920 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 ( 1359 PWs) bands (ev): -6.2882 -6.2860 -0.5537 -0.4782 -0.3626 -0.2337 -0.2282 -0.1227 -0.0163 0.1023 0.2079 0.2367 1.3093 1.3262 3.3768 3.3955 4.1794 4.1863 10.0837 10.0867 11.7147 11.7349 13.8522 13.8923 14.5584 14.5616 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 ( 1366 PWs) bands (ev): -6.4085 -6.4065 -0.5435 -0.4896 -0.3988 -0.3070 -0.2203 -0.1802 -0.0343 0.0758 0.1152 0.1608 1.5946 1.6153 3.5501 3.5605 4.4978 4.5180 10.6214 10.6307 11.7514 11.7678 12.8928 12.9390 14.4613 14.4995 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 ( 1360 PWs) bands (ev): -6.4578 -6.4557 -0.5276 -0.5047 -0.4088 -0.3075 -0.2321 -0.2140 -0.0183 0.0276 0.0888 0.1492 1.8247 1.8521 3.2721 3.2750 4.8634 4.8795 10.5728 10.5915 12.4035 12.4368 13.0022 13.0585 13.6288 13.6293 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 ( 1365 PWs) bands (ev): -6.1665 -6.1636 -0.5320 -0.4312 -0.3317 -0.2578 -0.1184 -0.0990 0.0084 0.1044 0.3070 0.3815 1.1996 1.2360 2.8958 2.9130 3.7015 3.7225 10.6250 10.6299 11.7027 11.7237 13.6112 13.6652 15.3155 15.3525 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 ( 1348 PWs) bands (ev): -6.1156 -6.1124 -0.5156 -0.3818 -0.3298 -0.2546 -0.1343 -0.0380 0.0055 0.0871 0.3712 0.4702 1.1855 1.2114 3.0175 3.0463 3.0659 3.0821 11.4569 11.4581 11.7508 11.7861 13.5696 13.6430 13.9541 13.9769 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 ( 1360 PWs) bands (ev): -6.2619 -6.2592 -0.5167 -0.4918 -0.3169 -0.2118 -0.1731 -0.1181 0.0625 0.0995 0.2233 0.2994 1.0799 1.1237 3.0192 3.0251 4.4309 4.4439 10.3246 10.3356 12.1980 12.2263 14.1515 14.1550 14.2502 14.2869 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 ( 1374 PWs) bands (ev): -6.2797 -6.2773 -0.5196 -0.4945 -0.3116 -0.2413 -0.1611 -0.1149 0.0561 0.0889 0.2766 0.3447 0.8919 0.9240 3.4331 3.4430 4.3086 4.3276 10.6004 10.6087 11.7054 11.7253 13.5518 13.5864 14.7476 14.7920 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 ( 1357 PWs) bands (ev): -6.2161 -6.2131 -0.5132 -0.4561 -0.3232 -0.2529 -0.1274 -0.1192 0.0433 0.0797 0.2365 0.3069 1.2874 1.3374 2.7902 2.8040 4.0187 4.0405 10.9540 10.9691 12.0360 12.0598 13.0414 13.0853 15.3133 15.3461 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 ( 1365 PWs) bands (ev): -6.1665 -6.1636 -0.5320 -0.4312 -0.3317 -0.2578 -0.1184 -0.0990 0.0084 0.1044 0.3070 0.3815 1.1996 1.2360 2.8958 2.9130 3.7015 3.7225 10.6250 10.6299 11.7027 11.7237 13.6112 13.6652 15.3155 15.3525 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 ( 1360 PWs) bands (ev): -6.1447 -6.1420 -0.5470 -0.4594 -0.3049 -0.2222 -0.1670 -0.0793 0.0252 0.1237 0.3435 0.4147 1.1474 1.1881 2.6711 2.6828 3.9669 3.9775 9.8879 9.8924 11.7008 11.7158 15.1021 15.1151 15.4872 15.4885 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 6.7053 ev ! total energy = -169.37557232 Ry Harris-Foulkes estimate = -169.37557232 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.05563484 Ry hartree contribution = 61.03664817 Ry xc contribution = -52.35237402 Ry ewald contribution = -92.00421164 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZnS.save init_run : 8.19s CPU 24.61s WALL ( 1 calls) electrons : 41.94s CPU 45.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 2.27s WALL ( 1 calls) potinit : 0.50s CPU 2.42s WALL ( 1 calls) Called by electrons: c_bands : 34.24s CPU 34.81s WALL ( 12 calls) sum_band : 5.80s CPU 6.56s WALL ( 12 calls) v_of_rho : 0.37s CPU 1.30s WALL ( 12 calls) v_h : 0.03s CPU 0.10s WALL ( 12 calls) v_xc : 0.33s CPU 0.74s WALL ( 12 calls) newd : 1.28s CPU 1.80s WALL ( 12 calls) mix_rho : 0.34s CPU 1.34s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.12s WALL ( 1625 calls) cegterg : 32.42s CPU 32.38s WALL ( 780 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.80s WALL ( 780 calls) addusdens : 0.35s CPU 0.35s WALL ( 12 calls) Called by *egterg: h_psi : 19.39s CPU 20.79s WALL ( 2587 calls) s_psi : 1.99s CPU 2.08s WALL ( 2587 calls) g_psi : 0.01s CPU 0.03s WALL ( 1742 calls) cdiaghg : 6.18s CPU 6.02s WALL ( 2457 calls) cegterg:over : 2.29s CPU 1.84s WALL ( 1742 calls) cegterg:upda : 0.03s CPU 0.19s WALL ( 1742 calls) cegterg:last : 0.01s CPU 0.10s WALL ( 780 calls) Called by h_psi: h_psi:vloc : 15.81s CPU 16.64s WALL ( 2587 calls) h_psi:vnl : 3.57s CPU 4.11s WALL ( 2587 calls) add_vuspsi : 0.75s CPU 1.39s WALL ( 2587 calls) General routines calbec : 3.90s CPU 3.43s WALL ( 3367 calls) fft : 0.79s CPU 1.72s WALL ( 366 calls) ffts : 0.07s CPU 0.14s WALL ( 96 calls) fftw : 18.19s CPU 19.01s WALL ( 238208 calls) interpolate : 0.15s CPU 0.40s WALL ( 96 calls) Parallel routines fft_scatter : 15.40s CPU 16.40s WALL ( 238670 calls) PWSCF : 0m57.61s CPU 1m43.65s WALL This run was terminated on: 22:11:27 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=